SDF file of DB01378 Magnesium 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 M CHG 1 1 2 M END > DB01378 > Magnesium > Mg+2 > 24.305 > 23.985 > magnesium(+2) cation > InChI=1/Mg/q+2 > [Mg+2] > [Mg+2] $$$$ SDF file of DB01434 19-norandrostenedione 24 27 0 0 1 0 0 0 0 0999 V2000 24.4122 -15.3197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5938 -14.6445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.4007 -16.6875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2422 -14.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4064 -13.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7753 -15.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2190 -17.3627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.7638 -16.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0550 -15.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0433 -16.6701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2190 -18.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8615 -17.3452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0316 -19.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8559 -18.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6858 -16.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6858 -19.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5042 -17.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5042 -18.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3168 -19.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3891 -18.0438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2074 -15.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0316 -18.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8497 -15.9832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5988 -13.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 1 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 13 14 1 0 0 0 17 18 1 0 0 0 3 20 1 6 0 0 7 21 1 1 0 0 10 22 1 6 0 0 12 23 1 1 0 0 2 24 2 0 0 0 M END > DB01434 > 19-norandrostenedione > C18H24O2 > 272.382 > 272.1776 > (8R,9S,10R,13S,14S)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione > InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1 > CC12CCC3C(C1CCC2=O)CCC4=CC(=O)CCC34 > C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34 $$$$ SDF file of DB01439 3-Methylthiofentanyl 53 55 0 1 0 0 0 0 0999 V2000 2.0570 -3.5684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4806 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7321 2.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 1.0194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 -3.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -5.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -5.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 22 2 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > DB01439 > 3-Methylthiofentanyl > C21H28N2OS > 356.5248 > 356.1922 > N-[3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide > InChI=1/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3 > CCC(=O)N(C1CCN(CC1C)CCC2=CC=CS2)C3=CC=CC=C3 > CCC(=O)N(C1CCN(CC1C)CCC2=CC=CS2)C3=CC=CC=C3 $$$$ SDF file of DB01441 5-Methoxy-N,N-diisopropyltryptamine 46 47 0 0 0 0 0 0 0999 V2000 2.8660 -0.6064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 1.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 2.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 1.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6565 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 2.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 0.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 -0.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9490 2.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7960 0.9225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 0.2362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 0.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 1.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 1.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 2.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0636 3.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8456 3.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2423 2.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1180 1.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0706 0.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1950 0.3535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8886 2.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4919 3.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -1.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -3.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 40 1 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > DB01441 > 5-Methoxy-N,N-diisopropyltryptamine > C17H26N2O > 274.4011 > 274.2045 > N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine > InChI=1/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3 > CC(C)N(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C > CC(C)N(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C $$$$ SDF file of DB01442 MMDA 30 31 0 1 0 0 0 0 0999 V2000 7.8133 -1.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8133 0.3647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3969 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8578 -0.8547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8578 -0.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 2.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 1.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > DB01442 > MMDA > C11H15NO3 > 209.2417 > 209.1052 > 1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-amine > InChI=1/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3 > CC(CC1=CC2=C(C(=C1)OC)OCO2)N > CC(CC1=CC2=C(C(=C1)OC)OCO2)N $$$$ SDF file of DB01444 Dimethylthiambutene 34 35 0 1 0 0 0 0 0999 V2000 6.3776 -0.1373 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -1.8184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7321 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 1.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 1.6788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 -1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 2.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 0.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > DB01444 > Dimethylthiambutene > C14H17NS2 > 263.4215 > 263.0802 > N,N-dimethyl-4,4-di(thiophen-2-yl)but-3-en-2-amine > InChI=1/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3 > CC(C=C(C1=CC=CS1)C2=CC=CS2)N(C)C > CC(C=C(C1=CC=CS1)C2=CC=CS2)N(C)C $$$$ SDF file of DB01445 Bufotenine 31 32 0 0 0 0 0 0 0999 V2000 2.5369 -0.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6811 1.7809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -1.9359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -1.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6596 1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 0.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3910 0.2107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9842 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -1.1311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -2.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2662 2.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5317 2.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7874 1.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4747 2.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5992 2.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5518 2.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 31 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > DB01445 > Bufotenine > C12H16N2O > 204.2682 > 204.1263 > 3-(2-dimethylaminoethyl)-1H-indol-5-ol > InChI=1/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3 > CN(C)CCC1=CNC2=C1C=C(C=C2)O > CN(C)CCC1=CNC2=C1C=C(C=C2)O $$$$ SDF file of DB01446 Alpha-methyltryptamine 27 28 0 1 0 0 0 0 0999 V2000 4.6783 -1.7944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.9223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.9718 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7321 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 1.4332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 0.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0493 -0.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1738 -0.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 2.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 5 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > DB01446 > Alpha-methyltryptamine > C11H14N2 > 174.2423 > 174.1157 > 1-(1H-indol-3-yl)propan-2-amine > InChI=1/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3 > CC(CC1=CNC2=CC=CC=C21)N > CC(CC1=CNC2=CC=CC=C21)N $$$$ SDF file of DB01447 4-Methylaminorex 25 26 0 1 0 0 0 0 0999 V2000 2.8954 0.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2044 1.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 2.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 0.0429 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5134 0.6307 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7044 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 -2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -2.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 -0.2386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9518 1.0691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6561 0.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 -0.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 -1.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -1.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 -2.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -2.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -3.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 2.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > DB01447 > 4-Methylaminorex > C10H12N2O > 176.2151 > 176.095 > 4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-amine > InChI=1/C10H12N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,11,12)/f/h11H2 > CC1C(OC(=N1)N)C2=CC=CC=C2 > CC1C(OC(=N1)N)C2=CC=CC=C2 $$$$ SDF file of DB01450 Dihydroetorphine 65 70 0 1 0 0 0 0 0999 V2000 5.0395 -1.6821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4805 -1.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 0.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.8826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 2.3267 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0154 0.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5328 -0.1808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9805 -1.0166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0154 -1.0166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9805 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 -0.1808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5328 1.4909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7124 0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3478 -0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -0.1808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0395 2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4631 -0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 2.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9805 -2.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 -0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9631 0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9631 0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2512 -1.7811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5631 0.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8728 1.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8631 0.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2822 1.2107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 0.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 -0.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8128 -0.2107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 0.8648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 0.8172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 2.1014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 1.7029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1109 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3554 -0.7914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0457 -0.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6603 3.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4841 3.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1836 2.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0831 -1.1808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -1.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8431 -1.1808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 1.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5175 -3.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6705 -3.2856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4436 -2.4387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -0.1808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0707 1.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3805 0.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9631 1.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5831 0.6852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9631 0.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 8 2 1 6 0 0 0 2 27 1 0 0 0 0 18 3 1 1 0 0 0 3 55 1 0 0 0 0 4 26 1 0 0 0 0 4 62 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 6 0 0 0 7 9 1 0 0 0 0 7 15 1 1 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 31 1 1 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 1 0 0 0 12 17 1 0 0 0 0 12 35 1 6 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 29 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > DB01450 > Dihydroetorphine > C25H35NO4 > 413.5497 > 413.2566 > InChI=1/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1 > CCCC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O > CCC[C@](C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O $$$$ SDF file of DB01452 Heroin 50 54 0 1 0 0 0 0 0999 V2000 3.0974 0.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0267 -0.9511 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5557 -0.4755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3794 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2030 -0.4755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1052 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2030 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4579 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3794 -1.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7078 -1.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 2.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8936 -1.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 -1.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 -1.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 0.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 0.4887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8136 0.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4151 1.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 0.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 0.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 -2.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2539 -2.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 -2.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1618 -1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 2.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 2.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.4391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.4391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 16 2 1 6 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 24 2 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 1 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 1 0 0 0 9 13 1 0 0 0 0 9 29 1 6 0 0 0 10 16 1 0 0 0 0 10 30 1 1 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > DB01452 > Heroin > C21H23NO5 > 369.411 > 369.1576 > InChI=1/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1 > CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C > CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C $$$$ SDF file of DB01453 Beta-hydroxyfentanyl 54 56 0 1 0 0 0 0 0999 V2000 2.5369 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 43 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 17 22 2 0 0 0 0 17 42 1 0 0 0 0 18 24 1 0 0 0 0 18 44 1 0 0 0 0 19 25 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > DB01453 > Beta-hydroxyfentanyl > C22H28N2O2 > 352.4699 > 352.2151 > N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide > InChI=1/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3 > CCC(=O)N(C1CCN(CC1)CC(C2=CC=CC=C2)O)C3=CC=CC=C3 > CCC(=O)N(C1CCN(CC1)CC(C2=CC=CC=C2)O)C3=CC=CC=C3 $$$$ SDF file of DB01454 3,4-Methylenedioxymethamphetamine 29 30 0 1 0 0 0 0 0999 V2000 8.1424 0.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 -0.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 0.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > DB01454 > 3,4-Methylenedioxymethamphetamine > C11H15NO2 > 193.2423 > 193.1103 > 1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine > InChI=1/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 > CC(CC1=CC2=C(C=C1)OCO2)NC > CC(CC1=CC2=C(C=C1)OCO2)NC $$$$ SDF file of DB01459 Bezitramide 69 73 0 0 0 0 0 0 0999 V2000 6.2619 -2.8516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -5.3511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.6563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 3.5333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1606 2.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5208 3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -4.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 3.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9049 3.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 4.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3668 1.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 4.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -4.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8554 2.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1636 5.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3173 1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8099 5.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -5.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0616 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 5.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -1.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -1.5097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -0.8399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6607 0.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -0.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 0.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 1.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 1.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 2.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 1.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 1.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7771 3.8758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 4.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9054 1.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9133 3.6073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -4.1934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 -4.7257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3169 3.3726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7495 6.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4452 0.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4166 5.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6888 -5.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4707 -6.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 -5.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6510 1.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3347 6.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 6 23 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 15 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 17 21 2 0 0 0 0 18 26 2 0 0 0 0 18 28 1 0 0 0 0 19 27 2 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 22 30 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 31 1 0 0 0 0 26 55 1 0 0 0 0 27 32 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 58 1 0 0 0 0 30 35 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 62 1 0 0 0 0 33 36 1 0 0 0 0 33 63 1 0 0 0 0 34 37 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > DB01459 > Bezitramide > C31H32N4O2 > 492.6114 > 492.2525 > 4-[4-(2-oxo-3-propanoylbenzimidazol-1-yl)piperidin-1-yl]-2,2-di(phenyl)butanenitrile > InChI=1/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3 > CCC(=O)N1C2=CC=CC=C2N(C1=O)C3CCN(CC3)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5 > CCC(=O)N1C2=CC=CC=C2N(C1=O)C3CCN(CC3)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5 $$$$ SDF file of DB01460 Diethyltryptamine 36 37 0 0 0 0 0 0 0999 V2000 6.2781 1.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.2362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 2.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 1.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 0.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3316 3.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 3.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5102 2.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1566 2.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9779 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 3.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 14 2 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > DB01460 > Diethyltryptamine > C14H20N2 > 216.322 > 216.1626 > N,N-diethyl-2-(1H-indol-3-yl)ethanamine > InChI=1/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3 > CCN(CC)CCC1=CNC2=CC=CC=C21 > CCN(CC)CCC1=CNC2=CC=CC=C21 $$$$ SDF file of DB01461 Dimenoxadol 49 50 0 0 0 0 0 0 0999 V2000 3.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8923 -0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5826 -0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 -2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 -1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -2.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 -3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5369 -2.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5369 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 -0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 4 15 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 9 16 1 0 0 0 0 9 25 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 11 18 2 0 0 0 0 11 27 1 0 0 0 0 12 19 2 0 0 0 0 12 28 1 0 0 0 0 13 22 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > DB01461 > Dimenoxadol > C20H25NO3 > 327.4174 > 327.1834 > 2-dimethylaminoethyl 2-ethoxy-2,2-di(phenyl)acetate > InChI=1/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3 > CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C > CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C $$$$ SDF file of DB01462 Etonitazene 57 59 0 0 0 0 0 0 0999 V2000 9.9939 -3.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6383 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 2.7736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.9431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1383 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7210 1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 2.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 3.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -1.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 3.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 4.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -1.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -1.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -1.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -2.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -2.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -3.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -4.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 1.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 2.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 1.2035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 1.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5765 0.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8863 0.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6025 2.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0092 2.3602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9598 3.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7954 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 4.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4919 4.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8886 3.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0636 4.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8456 5.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2423 4.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 -0.4674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3739 -1.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6139 -1.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 -3.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5765 -3.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8863 -2.9919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0309 -4.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8039 -5.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9570 -4.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 21 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 22 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 40 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > DB01462 > Etonitazene > C22H28N4O3 > 396.4827 > 396.2161 > 2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine > InChI=1/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3 > CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OCC > CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OCC $$$$ SDF file of DB01464 Furethidine 57 59 0 1 0 0 0 0 0999 V2000 3.5000 3.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 -3.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 4.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 3.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 4.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7057 2.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -3.3658 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4589 -3.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -4.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -4.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3584 4.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 3.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2981 4.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 2.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 2.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 2.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 2.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 1.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 0.5516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 0.5516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 1.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 -0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -0.9484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -0.9734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -0.2832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 -3.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 4.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8134 2.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 -4.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 -3.4166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -2.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -1.7832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 -5.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 -5.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 -5.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 -5.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 5.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0544 3.3657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7731 4.9611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 4.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 4.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.9863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 13 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 22 1 0 0 0 0 15 40 1 0 0 0 0 16 23 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > DB01464 > Furethidine > C21H31NO4 > 361.4751 > 361.2253 > ethyl 1-[2-(oxolan-2-ylmethoxy)ethyl]-4-phenylpiperidine-4-carboxylate > InChI=1/C21H31NO4/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19/h3-5,7-8,19H,2,6,9-17H2,1H3 > CCOC(=O)C1(CCN(CC1)CCOCC2CCCO2)C3=CC=CC=C3 > CCOC(=O)C1(CCN(CC1)CCOCC2CCCO2)C3=CC=CC=C3 $$$$ SDF file of DB01465 2,5-Dimethoxyamphetamine 31 31 0 1 0 0 0 0 0999 V2000 2.8660 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > DB01465 > 2,5-Dimethoxyamphetamine > C11H17NO2 > 195.2582 > 195.1259 > 1-(2,5-dimethoxyphenyl)propan-2-amine > InChI=1/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3 > CC(CC1=C(C=CC(=C1)OC)OC)N > CC(CC1=C(C=CC(=C1)OC)OC)N $$$$ SDF file of DB01466 Ethylmorphine 46 50 0 1 0 0 0 0 0999 V2000 3.0974 -0.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0267 -1.3911 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5557 -0.9155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3794 -1.3911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2030 -0.9155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -1.3911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1052 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2030 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4579 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3794 -2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7078 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 1.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8936 -2.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 -1.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 -1.6136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 0.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 0.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8136 -0.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4151 0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -0.0343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 0.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 -2.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -3.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 1.7721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2539 -2.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 -2.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1618 -1.7009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 2.5577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.5448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.9991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.7722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 14 2 1 6 0 0 0 2 41 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 1 0 0 0 7 11 1 0 0 0 0 7 25 1 6 0 0 0 8 14 1 0 0 0 0 8 26 1 1 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > DB01466 > Ethylmorphine > C19H23NO3 > 313.3908 > 313.1678 > InChI=1/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1 > CCOC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)O)C=C1 > CCOC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O)C=C1 $$$$ SDF file of DB01467 2,5-Dimethoxy-4-ethylamphetamine 37 37 0 1 0 0 0 0 0999 V2000 2.8660 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > DB01467 > 2,5-Dimethoxy-4-ethylamphetamine > C13H21NO2 > 223.3113 > 223.1572 > 1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine > InChI=1/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3 > CCC1=CC(=C(C=C1OC)CC(C)N)OC > CCC1=CC(=C(C=C1OC)CC(C)N)OC $$$$ SDF file of DB01468 Ethylmethylthiambutene 37 38 0 1 0 0 0 0 0999 V2000 6.3776 -0.3873 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -2.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5194 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7321 1.0194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7321 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 1.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 1.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 1.7883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 0.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 8 2 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > DB01468 > Ethylmethylthiambutene > C15H19NS2 > 277.4481 > 277.0959 > N-ethyl-N-methyl-4,4-di(thiophen-2-yl)but-3-en-2-amine > InChI=1/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3 > CCN(C)C(C)C=C(C1=CC=CS1)C2=CC=CS2 > CCN(C)C(C)C=C(C1=CC=CS1)C2=CC=CS2 $$$$ SDF file of DB01469 Acetorphine 68 73 0 1 0 0 0 0 0999 V2000 5.9195 -1.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3605 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3124 -1.8688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8954 2.7600 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.4128 0.2525 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8954 1.0883 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8954 -0.5833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8605 -0.5833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4128 1.9242 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5924 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 -0.0906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9303 1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4477 0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8605 1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4477 1.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3431 0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 2.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7701 -0.9797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9651 1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9651 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5664 -1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8020 3.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8810 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3605 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4404 -2.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2366 -3.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4819 -1.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0328 1.9242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1365 0.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9094 1.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5144 0.2714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5287 1.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1705 1.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5554 2.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 2.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9631 0.2525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9909 3.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1586 -1.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -1.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5404 3.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3641 3.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0636 2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 1.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5972 -1.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3298 -0.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1648 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 -2.3903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 0.2525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3605 -0.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9805 -1.4493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3605 -2.0693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8483 -2.3932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 -3.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6118 -2.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7303 -3.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8615 -3.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 20 3 1 1 0 0 0 3 56 1 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 32 2 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 6 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 20 1 0 0 0 0 13 38 1 6 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 22 27 2 0 0 0 0 23 30 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > DB01469 > Acetorphine > C27H35NO5 > 453.5705 > 453.2515 > InChI=1/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20?,23+,24-,25u,26u,27?/m1/s1 > CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC(=O)C)O4)C)OC)O > CCC[C@](C)([C@H]1CC23C=CC1([C@@H]4C25CCN(C3CC6=C5C(=C(C=C6)OC(=O)C)O4)C)OC)O $$$$ SDF file of DB01470 Alpha-methylthiofentanyl 53 55 0 1 0 0 0 0 0999 V2000 2.0570 -3.5684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4806 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 -3.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -5.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -5.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 24 1 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 2 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > DB01470 > Alpha-methylthiofentanyl > C21H28N2OS > 356.5248 > 356.1922 > N-phenyl-N-[1-(1-thiophen-2-ylpropan-2-yl)piperidin-4-yl]propanamide > InChI=1/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3 > CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CS2)C3=CC=CC=C3 > CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CS2)C3=CC=CC=C3 $$$$ SDF file of DB01471 Bolasterone 55 58 0 1 0 0 0 0 0999 V2000 9.1493 1.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.0791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -0.5791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.0791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 1.2257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -0.5859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.6206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4149 -2.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 -0.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 0.3209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 0.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 -2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.4602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4419 1.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 2.7672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6219 2.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1111 -2.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9554 -2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7186 -1.5701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7153 1.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.6512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 52 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 6 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 1 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 1 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 6 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 6 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 22 2 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 M END > DB01471 > Bolasterone > C21H32O2 > 316.4776 > 316.2402 > (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one > InChI=1/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1 > CC1CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)(C)O)C > C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C $$$$ SDF file of DB01472 4-Methoxyamphetamine 27 27 0 1 0 0 0 0 0999 V2000 2.8660 -2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > DB01472 > 4-Methoxyamphetamine > C10H15NO > 165.2322 > 165.1154 > 1-(4-methoxyphenyl)propan-2-amine > InChI=1/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3 > CC(CC1=CC=C(C=C1)OC)N > CC(CC1=CC=C(C=C1)OC)N $$$$ SDF file of DB01473 Betaprodine 42 43 0 1 0 0 0 0 0999 V2000 3.7057 0.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -2.0682 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2057 -0.0682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3397 -0.5682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0718 -0.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 1.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 2.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 2.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 0.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -0.6759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 0.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 -1.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -2.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 -2.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -1.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 -1.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 -0.8495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2472 -0.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8257 -3.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -3.6882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 -3.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 1.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 0.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 3.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8257 1.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 2.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 2.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 3.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 2.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 3.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 3.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 16 2 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > DB01473 > Betaprodine > C16H23NO2 > 261.3593 > 261.1729 > (1,3-dimethyl-4-phenylpiperidin-4-yl) propanoate > InChI=1/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3 > CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2 > CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2 $$$$ SDF file of DB01475 Dioxaphetyl butyrate 53 55 0 0 0 0 0 0 0999 V2000 2.0000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 -0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 -0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9631 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8100 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0369 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > DB01475 > Dioxaphetyl butyrate > C22H27NO3 > 353.4547 > 353.1991 > ethyl 4-morpholin-4-yl-2,2-di(phenyl)butanoate > InChI=1/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3 > CCOC(=O)C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3 > CCOC(=O)C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3 $$$$ SDF file of DB01476 Haloxazolam 37 40 0 1 0 0 0 0 0999 V2000 2.0000 -0.9390 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2495 -2.0710 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 -1.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 2.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2826 0.1648 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8816 1.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 -0.2691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9677 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4959 -1.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6889 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 -1.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4795 -0.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3696 -0.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3222 -2.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0695 -1.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0637 0.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 1.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 -1.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 2.4802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 2.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 0.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 -3.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -1.8004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -3.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > DB01476 > Haloxazolam > C17H14BrFN2O2 > 377.2077 > 376.0223 > 10-bromo-11b-(2-fluorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one > InChI=1/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/f/h20H > C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Br)C4=CC=CC=C4F > C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Br)C4=CC=CC=C4F $$$$ SDF file of DB01477 Codeine methylbromide 48 51 0 1 0 0 0 0 0999 V2000 0.0000 3.2722 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 3.3514 3.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 5.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2806 2.0711 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8097 2.5466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6333 2.0711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4570 2.5466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3592 3.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 2.0711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8097 3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7118 3.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4570 3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 3.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 1.1200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9860 3.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2366 1.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5045 1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 4.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 4.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 5.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 6.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1476 1.4582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7312 1.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 3.8488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 3.5109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2176 1.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 3.4279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6189 3.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 3.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6690 4.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1703 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0547 1.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8293 1.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4186 2.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9002 0.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6433 0.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 1.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 0.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1703 5.2343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 6.0198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 6.4243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 7.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 6.4243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 16 3 1 6 0 0 0 3 45 1 0 0 0 0 4 22 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 1 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 1 0 0 0 8 13 1 0 0 0 0 8 26 1 6 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 1 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 21 1 0 0 0 0 15 20 2 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 44 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M CHG 2 1 -1 5 1 M END > DB01477 > Codeine methylbromide > C19H24BrNO3 > 394.3028 > 393.094 > InChI=1/C19H24NO3.BrH/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20;/h4-7,12-14,18,21H,8-10H2,1-3H3;1H/q+1;/p-1/t12-,13+,14-,18-,19-;/m0./s1/fC19H24NO3.Br/h;1h/qm;-1 > C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O)C.[Br-] > C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O)C.[Br-] $$$$ SDF file of DB01478 1-Methyl-4-phenyl-4-propionoxypiperidine 39 40 0 0 0 0 0 0 0999 V2000 4.5000 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 0.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 0.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -1.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -1.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -1.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -1.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 2.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 2.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > DB01478 > 1-Methyl-4-phenyl-4-propionoxypiperidine > C15H21NO2 > 247.3327 > 247.1572 > (1-methyl-4-phenylpiperidin-4-yl) propanoate > InChI=1/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 > CCC(=O)OC1(CCN(CC1)C)C2=CC=CC=C2 > CCC(=O)OC1(CCN(CC1)C)C2=CC=CC=C2 $$$$ SDF file of DB01480 Cyprenorphine 64 70 0 1 0 0 0 0 0999 V2000 5.0395 -2.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8465 -2.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0180 -3.0787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 1.3691 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5328 -1.1384 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0154 -0.3026 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0154 -1.9742 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9805 -1.9742 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5328 0.5333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7124 -0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3478 -1.4815 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0503 -0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9805 -0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 -1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2219 -2.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -1.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0098 2.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -1.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5840 3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 3.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 -3.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -2.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 -1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7126 -1.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1982 -2.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 1.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 -0.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 -1.0496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 -1.3013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 -0.1404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 -0.0928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2905 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 0.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 1.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1109 2.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 1.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0831 -1.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5397 1.8447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 1.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5923 2.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1457 3.3436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7448 4.2048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 3.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 4.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4808 -3.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0178 -4.0807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 -3.5437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -1.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -2.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -1.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9399 -3.6938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4026 -1.4373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0226 -2.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2495 -1.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 20 1 0 0 0 0 3 60 1 0 0 0 0 4 25 1 0 0 0 0 4 64 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 30 2 0 0 0 0 24 48 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > DB01480 > Cyprenorphine > C26H33NO4 > 423.5445 > 423.241 > InChI=1/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3 > CC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O > CC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O $$$$ SDF file of DB01481 Delta1-dihydrotestosterone 49 52 0 1 0 0 0 0 0999 V2000 8.6500 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -0.6425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.8575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -0.6493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.6909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 -0.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -1.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 0.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7461 -2.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -2.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -2.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 48 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 6 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 1 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 6 0 0 0 7 13 1 0 0 0 0 7 17 1 1 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 6 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 M END > DB01481 > Delta1-dihydrotestosterone > C19H28O2 > 288.4244 > 288.2089 > (5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one > InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 > CC12CCC3C(C1CCC2O)CCC4C3(C=CC(=O)C4)C > C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C $$$$ SDF file of DB01482 Fenethylline 50 51 0 1 0 0 0 0 0999 V2000 4.7562 10.6393 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 3.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 5.5320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 1.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6596 5.7382 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3919 4.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3704 4.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9702 6.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3274 4.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9487 6.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2594 7.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6166 6.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 8.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5951 6.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9057 7.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2455 6.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 4.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 4.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9842 4.4941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 3.9618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 5.9935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3564 6.7761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 7.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8659 4.5798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7889 5.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7415 4.5324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2848 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 4.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8453 8.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4240 5.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4305 8.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0091 5.8954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5124 7.4352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 10.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 14 1 0 0 0 0 8 16 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > DB01482 > Fenethylline > C18H24ClN5O2 > 377.8685 > 377.1619 > 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione hydrochloride > InChI=1/C18H23N5O2.ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;/h4-8,12-13,19H,9-11H2,1-3H3;1H > CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C.Cl > CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C.Cl $$$$ SDF file of DB01483 Barbital 25 25 0 0 0 0 0 0 0999 V2000 2.0000 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 2.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > DB01483 > Barbital > C8H12N2O3 > 184.1925 > 184.0848 > 5,5-diethyl-1,3-diazinane-2,4,6-trione > InChI=1/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)/f/h9-10H > CCC1(C(=O)NC(=O)NC1=O)CC > CCC1(C(=O)NC(=O)NC1=O)CC $$$$ SDF file of DB01484 4-Bromo-2,5-dimethoxyamphetamine 31 31 0 1 0 0 0 0 0999 V2000 4.5981 -2.9050 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 12 2 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > DB01484 > 4-Bromo-2,5-dimethoxyamphetamine > C11H16BrNO2 > 274.1542 > 273.0364 > 1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine > InChI=1/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3 > CC(CC1=CC(=C(C=C1OC)Br)OC)N > CC(CC1=CC(=C(C=C1OC)Br)OC)N $$$$ SDF file of DB01486 Cathine 24 24 0 1 0 0 0 0 0999 V2000 2.0000 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 1 21 1 0 0 0 0 4 2 1 1 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > DB01486 > Cathine > C9H13NO > 151.2056 > 151.0997 > (1S,2S)-2-amino-1-phenylpropan-1-ol > InChI=1/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1 > CC(C(C1=CC=CC=C1)O)N > C[C@@H]([C@H](C1=CC=CC=C1)O)N $$$$ SDF file of DB01487 Embutramide 48 48 0 0 0 0 0 0 0999 V2000 2.0000 -3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -0.2944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -1.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 -1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -2.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -1.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 -2.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 -0.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 0.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 0.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 20 1 0 0 0 0 3 48 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > DB01487 > Embutramide > C17H27NO3 > 293.4012 > 293.1991 > N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide > InChI=1/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)/f/h18H > CCC(CC)(CNC(=O)CCCO)C1=CC(=CC=C1)OC > CCC(CC)(CNC(=O)CCCO)C1=CC(=CC=C1)OC $$$$ SDF file of DB01488 Dimethyltryptamine 30 31 0 0 0 0 0 0 0999 V2000 6.2781 1.7809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.2107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5813 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8633 2.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1288 2.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3845 1.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 2.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1488 2.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > DB01488 > Dimethyltryptamine > C12H16N2 > 188.2688 > 188.1313 > 2-(1H-indol-3-yl)-N,N-dimethylethanamine > InChI=1/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3 > CN(C)CCC1=CNC2=CC=CC=C21 > CN(C)CCC1=CNC2=CC=CC=C21 $$$$ SDF file of DB01489 Camazepam 44 46 0 1 0 0 0 0 0999 V2000 3.4148 -3.7606 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0323 1.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1645 1.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5928 1.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 0.2759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 0.2759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4634 2.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 -0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 -1.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 -0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 1.0577 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5984 1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 -2.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 -2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 -2.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7121 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4939 -1.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 -2.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0295 2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3449 -2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 3.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2686 1.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 -0.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 -2.4329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -0.1061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 1.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -2.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 -0.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 -2.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0711 -1.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3216 -3.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8296 -2.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5069 2.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0789 3.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4143 3.6274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3878 3.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 4.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4123 4.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 12 2 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > DB01489 > Camazepam > C19H18ClN3O3 > 371.8175 > 371.1037 > (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) N,N-dimethylcarbamate > InChI=1/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3 > CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)N(C)C)C3=CC=CC=C3 > CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)N(C)C)C3=CC=CC=C3 $$$$ SDF file of DB01490 Aminorex 22 23 0 1 0 0 0 0 0999 V2000 2.8954 0.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2044 1.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 2.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 0.0429 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5134 0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 -2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -2.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 -0.2386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 0.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0798 0.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 -1.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -1.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 -2.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -2.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -3.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 2.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 9 2 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > DB01490 > Aminorex > C9H10N2O > 162.1885 > 162.0793 > 5-phenyl-4,5-dihydro-1,3-oxazol-2-amine > InChI=1/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)/f/h10H2 > C1C(OC(=N1)N)C2=CC=CC=C2 > C1C(OC(=N1)N)C2=CC=CC=C2 $$$$ SDF file of DB01491 Dipipanone 57 59 0 1 0 0 0 0 0999 V2000 7.9115 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 -0.3008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 0.3420 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4115 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 -1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 -1.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2981 1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4115 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9115 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 0.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 0.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 0.5782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -1.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -0.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 -2.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 -2.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 -2.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 -1.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9087 1.4345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 1.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 1.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0191 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3289 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9115 -1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5315 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9115 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 2 0 0 0 0 21 52 1 0 0 0 0 22 26 2 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > DB01491 > Dipipanone > C24H31NO > 349.509 > 349.2406 > 4,4-di(phenyl)-6-piperidin-1-ylheptan-3-one > InChI=1/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3 > CCC(=O)C(CC(C)N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3 > CCC(=O)C(CC(C)N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3 $$$$ SDF file of DB01493 Ethylestrenol 53 56 0 1 0 0 0 0 0999 V2000 8.2814 1.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.5499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5251 -0.4501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6591 -0.9501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7931 -0.4501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4714 0.8547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6591 1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 -0.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0550 0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.9569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6752 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1640 1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -2.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -2.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8344 2.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6098 -1.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3550 -1.3447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4859 -0.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 1.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 1.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0087 -1.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 -1.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 0.4423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 1.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 0.4647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 -0.3648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 -0.1571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 -1.8761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 -2.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 1.5499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 2.1699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1451 1.5499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7831 2.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6161 1.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 -2.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -2.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 0.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 0.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8474 1.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -1.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -0.3355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -3.1682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2944 2.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2501 3.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 2.9639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -2.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 1 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 22 1 6 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 1 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 6 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 1 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M END > DB01493 > Ethylestrenol > C20H32O > 288.4675 > 288.2453 > (8R,9S,10R,13S,14S,17S)-17-ethyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol > InChI=1/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1 > CCC1(CCC2C1(CCC3C2CCC4=CCCCC34)C)O > CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@H]34)C)O $$$$ SDF file of DB01494 Chloral betaine 29 27 0 0 0 0 0 0 0999 V2000 0.4330 0.3660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5790 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1350 5.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.0790 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2690 6.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 5.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 6.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 7.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 7.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 4.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 5.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 7.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 7.4819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 6.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.1159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 5.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 0.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > DB01494 > Chloral betaine > C7H14Cl3NO4 > 282.5494 > 280.9988 > 2,2,2-trichloroethane-1,1-diol; 2-trimethylazaniumylacetate > InChI=1/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H > C[N+](C)(C)CC(=O)[O-].C(C(Cl)(Cl)Cl)(O)O > C[N+](C)(C)CC(=O)[O-].C(C(Cl)(Cl)Cl)(O)O $$$$ SDF file of DB01495 Dichloralphenazone 46 45 0 1 0 0 0 0 0999 V2000 6.9884 8.4694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 10.2015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6224 8.8355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 4.2347 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 5.9668 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.6007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2205 9.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3545 10.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7041 4.2078 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8951 3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3951 5.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 4.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3951 5.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6552 3.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9829 5.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3545 9.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4884 9.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0307 5.6604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2448 3.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 4.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4636 3.3091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4813 6.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3473 6.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4845 5.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2980 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2980 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8914 10.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.9107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 9.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8914 11.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.4107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.9107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 16 2 0 0 0 0 8 25 1 0 0 0 0 8 43 1 0 0 0 0 9 25 1 0 0 0 0 9 44 1 0 0 0 0 10 26 1 0 0 0 0 10 45 1 0 0 0 0 11 26 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 M END > DB01495 > Dichloralphenazone > C15H18Cl6N2O5 > 519.0318 > 515.9347 > 1,5-dimethyl-2-phenylpyrazol-3-one; 2,2,2-trichloroethane-1,1-diol > InChI=1/C11H12N2O.2C2H3Cl3O2/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10;2*3-2(4,5)1(6)7/h3-8H,1-2H3;2*1,6-7H > CC1=CC(=O)N(N1C)C2=CC=CC=C2.C(C(Cl)(Cl)Cl)(O)O.C(C(Cl)(Cl)Cl)(O)O > CC1=CC(=O)N(N1C)C2=CC=CC=C2.C(C(Cl)(Cl)Cl)(O)O.C(C(Cl)(Cl)Cl)(O)O $$$$ SDF file of DB01496 Barbituric acid derivative 36 38 0 0 0 0 0 0 0999 V2000 6.2731 -3.2252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 0.6978 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7048 0.1910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2116 1.5113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 0.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -3.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -3.2252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -1.7252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -2.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 3.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 2.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 1.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 3.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 3.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 -2.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -1.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.8152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -3.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 -1.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 3.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0957 2.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8257 4.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4368 4.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 22 25 1 0 0 0 0 22 34 1 0 0 0 0 24 25 2 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 M END > DB01496 > Barbituric acid derivative > C16H11F3N2O3S > 368.3304 > 368.0442 > 2-sulfanylidene-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,3-diazinane-4,6-dione > InChI=1/C16H11F3N2O3S/c17-16(18,19)11-4-2-1-3-9(11)12-6-5-8(24-12)7-10-13(22)20-15(25)21-14(10)23/h1-6,10H,7H2,(H2,20,21,22,23,25)/f/h20-21H > C1=CC=C(C(=C1)C2=CC=C(O2)CC3C(=O)NC(=S)NC3=O)C(F)(F)F > C1=CC=C(C(=C1)C2=CC=C(O2)CC3C(=O)NC(=S)NC3=O)C(F)(F)F $$$$ SDF file of DB01497 Etorphine 63 68 0 1 0 0 0 0 0999 V2000 5.0395 -1.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4805 -1.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 -2.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 2.6159 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5328 0.1084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0154 0.9443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0154 -0.7274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9805 -0.7274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5328 1.7801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7124 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3478 -0.2347 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0503 0.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 0.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9805 0.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 2.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 -1.1238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0851 0.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -0.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7794 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 3.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -0.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 0.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4805 -1.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8276 -2.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7168 -3.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1982 -1.3198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2822 1.4999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 0.1972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 1.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7949 0.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 1.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 1.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2905 1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 1.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 2.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0831 0.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1109 3.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 2.8233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9631 -0.9893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3945 -1.6595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1836 2.4758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4841 3.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6603 3.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 1.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2848 -0.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 -0.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7173 -1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7680 -2.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 0.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4805 -2.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1005 -1.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4805 -0.9734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6439 -3.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -2.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4331 -3.5892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2681 -3.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0005 -2.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 19 1 0 0 0 0 3 53 1 0 0 0 0 4 26 1 0 0 0 0 4 60 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 1 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 1 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 6 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 19 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 21 26 2 0 0 0 0 22 29 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > DB01497 > Etorphine > C25H33NO4 > 411.5338 > 411.241 > InChI=1/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17?,18-,21?,22?,23-,24+,25?/m1/s1 > CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O > CCCC(C)(C1C[C@@]23C=CC1(C4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O $$$$ SDF file of DB01498 Alphamethadol 52 53 0 1 0 0 0 0 0999 V2000 7.1454 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 0.3008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7057 -0.3421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6454 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1454 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5322 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 0.5693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3354 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 -0.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5628 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 -1.2193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 -1.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1428 -1.4345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 -1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7654 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -0.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -0.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 1.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 1.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 1.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 6 0 0 0 1 37 1 0 0 0 0 6 2 1 1 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 18 1 0 0 0 0 11 33 1 0 0 0 0 12 19 1 0 0 0 0 12 34 1 0 0 0 0 13 20 2 0 0 0 0 13 35 1 0 0 0 0 14 21 2 0 0 0 0 14 36 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 47 1 0 0 0 0 19 23 2 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > DB01498 > Alphamethadol > C21H29NO > 311.4611 > 311.2249 > (3R,6R)-6-dimethylamino-4,4-di(phenyl)heptan-3-ol > InChI=1/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m1/s1 > CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O > CC[C@H](C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O $$$$ SDF file of DB01499 Alphameprodine 45 46 0 1 0 0 0 0 0999 V2000 3.7057 0.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -2.0682 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2057 -0.0682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3397 -0.5682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0718 -0.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 -1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 1.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 2.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 2.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 0.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -0.6759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 0.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 -1.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -2.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 -2.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -1.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 -0.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -0.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8257 -3.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -3.6882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 -3.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -1.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 -2.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 -1.8936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 1.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 0.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 3.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8257 1.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 2.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 2.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 3.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 2.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 3.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 3.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 6 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 6 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > DB01499 > Alphameprodine > C17H25NO2 > 275.3859 > 275.1885 > [(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-4-yl] propanoate > InChI=1/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1 > CCC1CN(CCC1(C2=CC=CC=C2)OC(=O)CC)C > CC[C@H]1CN(CC[C@@]1(C2=CC=CC=C2)OC(=O)CC)C $$$$ SDF file of DB01500 4-Hydroxy-19-nortestosterone 47 50 0 1 0 0 0 0 0999 V2000 8.6500 2.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -2.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 1.5136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 0.0136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.5136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 1.8183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 0.0067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5431 -1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -1.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 -0.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -0.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 0.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 2.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 2.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 2.2576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 2.0962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 1.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.3581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 0.6266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -0.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 -1.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 1.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 2.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 3.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 2.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 1.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 1.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 2.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.0585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2757 -2.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 0 0 0 1 44 1 0 0 0 0 2 20 1 0 0 0 0 2 47 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 6 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 1 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 1 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 6 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB01500 > 4-Hydroxy-19-nortestosterone > C18H26O3 > 290.3972 > 290.1882 > (8R,9S,13S,14S,17S)-4,17-dihydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one > InChI=1/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-12,14,16,20-21H,2-9H2,1H3/t10u,11-,12-,14+,16+,18+/m1/s1 > CC12CCC3C(C1CCC2O)CCC4=C(C(=O)CCC34)O > C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CCC34)O $$$$ SDF file of DB01501 Difenoxin 60 63 0 0 0 0 0 0 0999 V2000 4.3660 3.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 4.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.6148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.8852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6321 3.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 3.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4584 4.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5718 2.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2245 4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3378 3.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1642 4.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -3.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -4.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -4.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 1.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 1.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -0.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -0.9678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -0.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 -0.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 4.4545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6794 2.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 4.0178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 5.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9204 3.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6391 4.9417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -4.6952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -4.6952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 47 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 21 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 23 2 0 0 0 0 17 25 1 0 0 0 0 18 24 2 0 0 0 0 18 26 1 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 30 2 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > DB01501 > Difenoxin > C28H28N2O2 > 424.5341 > 424.2151 > 1-[3-cyano-3,3-di(phenyl)propyl]-4-phenylpiperidine-4-carboxylic acid > InChI=1/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)/f/h31H > C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4 > C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4 $$$$ SDF file of DB01502 Diampromide 52 53 0 1 0 0 0 0 0999 V2000 7.1962 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 19 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 17 22 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 2 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 24 2 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > DB01502 > Diampromide > C21H28N2O > 324.4598 > 324.2202 > N-[2-(methyl-(2-phenylethyl)amino)propyl]-N-phenylpropanamide > InChI=1/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3 > CCC(=O)N(CC(C)N(C)CCC1=CC=CC=C1)C2=CC=CC=C2 > CCC(=O)N(CC(C)N(C)CCC1=CC=CC=C1)C2=CC=CC=C2 $$$$ SDF file of DB01505 Etoxeridine 50 51 0 0 0 0 0 0 0999 V2000 3.5000 3.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 4.2756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -4.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.4248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 3.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 4.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7057 2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3584 4.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 3.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2981 4.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -3.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 2.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 1.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 1.8171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 2.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 0.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 1.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 1.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 0.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -1.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 4.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8134 2.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -1.1829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -0.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 5.3058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0544 3.1563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7731 4.7517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 4.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 4.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -2.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -1.9926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 -3.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -4.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -4.6952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 12 2 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 23 1 0 0 0 0 4 50 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > DB01505 > Etoxeridine > C18H27NO4 > 321.4113 > 321.194 > ethyl 1-[2-(2-hydroxyethoxy)ethyl]-4-phenylpiperidine-4-carboxylate > InChI=1/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3 > CCOC(=O)C1(CCN(CC1)CCOCCO)C2=CC=CC=C2 > CCOC(=O)C1(CCN(CC1)CCOCCO)C2=CC=CC=C2 $$$$ SDF file of DB01506 1-Phenylcyclohexylamine 30 31 0 0 0 0 0 0 0999 V2000 2.6200 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > DB01506 > 1-Phenylcyclohexylamine > C12H17N > 175.2701 > 175.1361 > 1-phenylcyclohexan-1-amine > InChI=1/C12H17N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2 > C1CCC(CC1)(C2=CC=CC=C2)N > C1CCC(CC1)(C2=CC=CC=C2)N $$$$ SDF file of DB01507 3Beta,17beta-dihydroxy-5alpha-androstane 53 56 0 1 0 0 0 0 0999 V2000 9.1857 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -0.6425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -0.6493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 0.8575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -1.6909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1808 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8896 0.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7587 -1.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 -0.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2818 -2.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 1.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -2.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -2.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 -1.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 0 1 52 1 0 0 0 0 21 2 1 1 0 0 0 2 53 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 6 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 1 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 6 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 1 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 1 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 6 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > DB01507 > 3Beta,17beta-dihydroxy-5alpha-androstane > C19H32O2 > 292.4562 > 292.2402 > (3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol > InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 > CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O > C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O $$$$ SDF file of DB01509 3,4-Methylenedioxyamphetamine 26 27 0 1 0 0 0 0 0999 V2000 7.8133 0.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8133 -1.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3969 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8578 -0.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8578 0.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > DB01509 > 3,4-Methylenedioxyamphetamine > C10H13NO2 > 179.2157 > 179.0946 > 1-(1,3-benzodioxol-5-yl)propan-2-amine > InChI=1/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 > CC(CC1=CC2=C(C=C1)OCO2)N > CC(CC1=CC2=C(C=C1)OCO2)N $$$$ SDF file of DB01511 Delorazepam 30 32 0 0 0 0 0 0 0999 V2000 3.0869 -2.8597 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 -1.7757 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8367 2.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 1.1769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 1.1769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4533 -0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2705 1.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 1.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 -1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 -1.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 -2.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1661 -0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0170 -1.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -1.5319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 1.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1326 2.5631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 -0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 0.5568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 -1.7581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 -2.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7432 -0.4532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5017 -2.0551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 13 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 25 1 0 0 0 0 14 15 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > DB01511 > Delorazepam > C15H10Cl2N2O > 305.1587 > 304.017 > 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one > InChI=1/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)/f/h19H > C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl > C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl $$$$ SDF file of DB01512 Hydromorphinol 43 47 0 1 0 0 0 0 0999 V2000 2.2314 0.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 -1.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 -0.9511 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6897 -0.4755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5133 -0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3370 -0.4755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2392 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -1.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3370 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -1.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -1.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -1.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 0.4887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -1.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -2.4848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 1.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -2.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -2.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2639 -2.3277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 -2.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 -1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 7 2 1 1 0 0 0 2 36 1 0 0 0 0 13 3 1 6 0 0 0 3 41 1 0 0 0 0 4 21 1 0 0 0 0 4 43 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 1 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 6 0 0 0 9 13 1 0 0 0 0 9 24 1 1 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 M END > DB01512 > Hydromorphinol > C17H21NO4 > 303.3529 > 303.1471 > InChI=1/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1 > CN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O > CN1CC[C@]23[C@@H]4[C@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)O $$$$ SDF file of DB01514 Furazabol 54 58 0 1 0 0 0 0 0999 V2000 9.8462 -1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 0.3005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 1.9770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 0.1319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0436 -0.9097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1256 0.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2596 0.1388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3935 0.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0316 -1.2195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1415 -1.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2435 -0.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 1.6388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0187 0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1256 1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6331 -0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 0.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0513 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 -0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 2.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7316 -2.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 1.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1110 0.9284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8153 1.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 -0.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -1.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -1.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6343 -0.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 -1.4831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 2.4387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5537 0.7703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7633 1.0219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7362 1.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3376 2.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0971 -0.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0907 0.0417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8610 2.6137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6581 2.6137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 -0.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -0.3657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4313 -1.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0561 -2.5296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6713 -1.9049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 -0.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 -0.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0135 -0.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 2.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 2.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1402 -1.9874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5456 -2.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3230 -2.3594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4102 -1.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 1 54 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 1 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 6 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 6 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 1 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 6 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 32 1 1 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 M END > DB01514 > Furazabol > C20H30N2O2 > 330.4644 > 330.2307 > InChI=1/C20H30N2O2/c1-18-11-17-16(21-24-22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h12-15,23H,4-11H2,1-3H3/t12-,13+,14-,15-,18-,19-,20-/m0/s1 > CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=NON=C5C4)C > C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=NON=C5C4)C $$$$ SDF file of DB01515 Benzoylecgonine 40 42 0 1 0 0 0 0 0999 V2000 5.4641 -0.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7084 -2.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4026 -2.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 2.2897 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.7788 0.3412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0376 1.3071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2437 -0.9020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6108 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8696 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8010 3.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5718 -0.4316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2447 2.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -1.2922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3987 -1.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2021 -0.6041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4609 0.3618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0817 1.1309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 1.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 0.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 -0.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3380 3.4657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4910 3.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.8457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8373 -3.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 35 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 1 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 6 0 0 0 8 12 1 0 0 0 0 8 14 1 1 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > DB01515 > Benzoylecgonine > C16H19NO4 > 289.3264 > 289.1314 > (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid > InChI=1/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1/f/h18H > CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O > CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O $$$$ SDF file of DB01516 3,4,5-Trimethoxyamphetamine 35 35 0 1 0 0 0 0 0999 V2000 6.3301 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > DB01516 > 3,4,5-Trimethoxyamphetamine > C12H19NO3 > 225.2842 > 225.1365 > 1-(3,4,5-trimethoxyphenyl)propan-2-amine > InChI=1/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3 > CC(CC1=CC(=C(C(=C1)OC)OC)OC)N > CC(CC1=CC(=C(C(=C1)OC)OC)OC)N $$$$ SDF file of DB01518 Benzethidine 56 58 0 0 0 0 0 0 0999 V2000 3.5000 3.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 4.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.8648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 3.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 4.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7057 3.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3584 5.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 3.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2981 4.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -3.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -3.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -4.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 -4.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -5.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 2.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 2.9474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 2.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 2.9474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 0.7822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 1.4725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 1.4725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 0.7822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 -0.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -0.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 4.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8134 2.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -0.7429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -0.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 5.7458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0544 3.5963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7731 5.1917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 5.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 4.8089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -2.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -1.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -3.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -3.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -4.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -4.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -5.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 17 2 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > DB01518 > Benzethidine > C23H29NO3 > 367.4813 > 367.2147 > ethyl 4-phenyl-1-[2-(phenylmethoxy)ethyl]piperidine-4-carboxylate > InChI=1/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3 > CCOC(=O)C1(CCN(CC1)CCOCC2=CC=CC=C2)C3=CC=CC=C3 > CCOC(=O)C1(CCN(CC1)CCOCC2=CC=CC=C2)C3=CC=CC=C3 $$$$ SDF file of DB01520 Tenocyclidine 40 42 0 0 0 0 0 0 0999 V2000 5.7687 -0.5162 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2147 1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5567 0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -1.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -1.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 0.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 1.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 1.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 1.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 1.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 2.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 2.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 2.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 2.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8336 1.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 1.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1527 -0.0714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > DB01520 > Tenocyclidine > C15H23NS > 249.4148 > 249.1551 > 1-(1-thiophen-2-ylcyclohexyl)piperidine > InChI=1/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h7-8,13H,1-6,9-12H2 > C1CCC(CC1)(C2=CC=CS2)N3CCCCC3 > C1CCC(CC1)(C2=CC=CS2)N3CCCCC3 $$$$ SDF file of DB01521 Clostebol 49 52 0 1 0 0 0 0 0999 V2000 3.8114 -2.7406 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 2.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.3575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 1.3575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.3575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -0.1493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 1.6623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 -0.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -0.5371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 0.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 2.3325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 2.3325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 1.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.9401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 2.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 -1.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 1.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 2.3575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.9775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 2.3575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.8968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.8814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.4721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 2.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 11 2 1 1 0 0 0 2 49 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 6 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 1 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 6 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 M END > DB01521 > Clostebol > C19H27ClO2 > 322.8695 > 322.17 > (8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one > InChI=1/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1 > CC12CCC3C(C1CCC2O)CCC4=C(C(=O)CCC34C)Cl > C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CC[C@]34C)Cl $$$$ SDF file of DB01522 Betacetylmethadol 57 58 0 1 0 0 0 0 0999 V2000 7.1454 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6454 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -0.3008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7057 0.3420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6454 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1454 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6454 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2200 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3354 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 0.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5628 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 1.4345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 1.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 1.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7654 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 0.6239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 0.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 -1.3931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 -1.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 -1.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1824 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9554 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1085 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 0 0 0 1 23 1 0 0 0 0 2 23 2 0 0 0 0 7 3 1 6 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 14 21 2 0 0 0 0 14 38 1 0 0 0 0 15 22 2 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > DB01522 > Betacetylmethadol > C23H31NO2 > 353.4977 > 353.2355 > [(3S,6R)-6-dimethylamino-4,4-di(phenyl)heptan-3-yl] acetate > InChI=1/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22+/m1/s1 > CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C > CC[C@@H](C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C $$$$ SDF file of DB01523 Clonitazene 50 52 0 0 0 0 0 0 0999 V2000 9.9939 -4.0355 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0714 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.2334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 2.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.3761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5714 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7210 1.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 1.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 2.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 3.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 3.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 4.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 1.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 1.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 1.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 0.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8863 0.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5765 -0.3593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6025 2.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0092 1.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9598 2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7954 3.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4919 4.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8886 3.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0636 4.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8456 4.6248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2423 3.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.2386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8039 -0.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3739 -2.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6139 -2.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 -3.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 22 2 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > DB01523 > Clonitazene > C20H23ClN4O2 > 386.8752 > 386.151 > 2-[2-[(4-chlorophenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine > InChI=1/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3 > CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)Cl > CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)Cl $$$$ SDF file of DB01524 5-Androstenediol 51 54 0 1 0 0 0 0 0999 V2000 9.1857 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.1425 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9288 0.8575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0628 -0.6425 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1968 -0.1425 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2868 -0.6493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0628 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 1.1623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8750 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9944 -0.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6021 -0.9483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7337 0.1675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 1.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -2.8317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -2.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -2.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 -1.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 50 1 0 0 0 0 2 21 1 0 0 0 0 2 51 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > DB01524 > 5-Androstenediol > C19H30O2 > 290.4403 > 290.2246 > 10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol > InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3 > CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C > CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C $$$$ SDF file of DB01525 Ecgonine 28 29 0 1 0 0 0 0 0999 V2000 2.5369 -0.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -2.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4755 -2.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 2.2897 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8517 0.3412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1105 1.3071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3165 -0.9020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6836 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9424 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8739 3.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6446 -0.4316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3175 2.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 -1.2922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 -0.6041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4716 -1.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5337 0.3618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1545 1.1309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 1.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 0.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 -0.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 2.8457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5639 3.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 3.4657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 -3.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 2 28 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 1 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 6 0 0 0 7 11 1 0 0 0 0 7 13 1 1 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > DB01525 > Ecgonine > C9H15NO3 > 185.2203 > 185.1052 > (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid > InChI=1/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1/f/h12H > CN1C2CCC1C(C(C2)O)C(=O)O > CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)O $$$$ SDF file of DB01526 4-Androstenediol 51 54 0 1 0 0 0 0 0999 V2000 9.1857 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -0.6425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.8575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -0.6493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0135 -0.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7587 -1.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 0.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 1.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -2.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 -1.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 50 1 0 0 0 0 21 2 1 1 0 0 0 2 51 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 6 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 1 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 1 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 6 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > DB01526 > 4-Androstenediol > C19H30O2 > 290.4403 > 290.2246 > (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol > InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 > CC12CCC3C(C1CCC2O)CCC4=CC(CCC34C)O > C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@H](CC[C@]34C)O $$$$ SDF file of DB01527 Clortermine 26 26 0 0 0 0 0 0 0999 V2000 2.0000 -0.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 1.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 2.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -0.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > DB01527 > Clortermine > C10H14ClN > 183.6779 > 183.0815 > 1-(2-chlorophenyl)-2-methylpropan-2-amine > InChI=1/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6H,7,12H2,1-2H3 > CC(C)(CC1=CC=CC=C1Cl)N > CC(C)(CC1=CC=CC=C1Cl)N $$$$ SDF file of DB01528 4-Methyl-2,5-dimethoxyamphetamine 34 34 0 1 0 0 0 0 0999 V2000 2.8660 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 23 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 M END > DB01528 > 4-Methyl-2,5-dimethoxyamphetamine > C12H19NO2 > 209.2848 > 209.1416 > 1-(2,5-dimethoxy-4-methylphenyl)propan-2-amine > InChI=1/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3 > CC1=CC(=C(C=C1OC)CC(C)N)OC > CC1=CC(=C(C=C1OC)CC(C)N)OC $$$$ SDF file of DB01529 Dextromoramide 61 64 0 1 0 0 0 0 0999 V2000 8.0000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4057 -2.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8506 -1.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9696 0.4437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7812 0.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0151 -1.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2571 -2.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3636 -0.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4503 -1.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 9 18 2 0 0 0 0 9 20 1 0 0 0 0 10 19 2 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 19 25 1 0 0 0 0 19 49 1 0 0 0 0 20 26 2 0 0 0 0 20 50 1 0 0 0 0 21 27 2 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 28 2 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > DB01529 > Dextromoramide > C25H32N2O2 > 392.5338 > 392.2464 > 3-methyl-4-morpholin-4-yl-2,2-di(phenyl)-1-pyrrolidin-1-ylbutan-1-one > InChI=1/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3 > CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4 > CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4 $$$$ SDF file of DB01530 3Alpha,17beta-dihydroxy-5alpha-androstane 53 56 0 1 0 0 0 0 0999 V2000 9.1857 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -0.6425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -0.6493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 0.8575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -1.6909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1968 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1808 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8896 0.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7587 -1.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 -0.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 -2.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 1.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -2.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -2.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 -1.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 0 1 52 1 0 0 0 0 21 2 1 6 0 0 0 2 53 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 6 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 1 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 6 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 1 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 1 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > DB01530 > 3Alpha,17beta-dihydroxy-5alpha-androstane > C19H32O2 > 292.4562 > 292.2402 > (3R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol > InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12u,13-,14+,15+,16+,17+,18+,19+/m1/s1 > CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O > C[C@]12CC[C@H](CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O $$$$ SDF file of DB01531 Desomorphine 41 45 0 1 0 0 0 0 0999 V2000 2.2314 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 -1.2733 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6897 -0.7978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5133 -1.2733 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3370 -0.7978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -1.2733 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2392 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -2.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -1.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 -0.4878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 -1.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 0.1665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -2.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 0.7359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -3.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -3.1749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 -2.4278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 -1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 1.8899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.6754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 2 41 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 40 1 0 0 0 0 M END > DB01531 > Desomorphine > C17H21NO2 > 271.3541 > 271.1572 > InChI=1/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3 > CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3CCC4 > CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3CCC4 $$$$ SDF file of DB01532 Acetyl-alpha-methylfentanyl 53 55 0 1 0 0 0 0 0999 V2000 2.0000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 23 2 0 0 0 0 19 47 1 0 0 0 0 20 24 2 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 25 2 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > DB01532 > Acetyl-alpha-methylfentanyl > C22H28N2O > 336.4705 > 336.2202 > N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]acetamide > InChI=1/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3 > CC(CC1=CC=CC=C1)N2CCC(CC2)N(C3=CC=CC=C3)C(=O)C > CC(CC1=CC=CC=C1)N2CCC(CC2)N(C3=CC=CC=C3)C(=O)C $$$$ SDF file of DB01533 Diethylthiambutene 40 41 0 1 0 0 0 0 0999 V2000 7.2437 -0.3873 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -2.0684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 1.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -2.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9739 1.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8628 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 1.7883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5294 0.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > DB01533 > Diethylthiambutene > C16H21NS2 > 291.4746 > 291.1115 > N,N-diethyl-4,4-di(thiophen-2-yl)but-3-en-2-amine > InChI=1/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3 > CCN(CC)C(C)C=C(C1=CC=CS1)C2=CC=CS2 > CCN(CC)C(C)C=C(C1=CC=CS1)C2=CC=CS2 $$$$ SDF file of DB01534 Chlorhexadol 29 28 0 1 0 0 0 0 0999 V2000 8.5991 0.9720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -0.3940 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 1.3380 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9030 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7331 0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 1.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 1.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.5280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -1.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 -0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 M END > DB01534 > Chlorhexadol > C8H15Cl3O3 > 265.5619 > 264.0087 > 2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol > InChI=1/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3 > CC(CC(C)(C)O)OC(C(Cl)(Cl)Cl)O > CC(CC(C)(C)O)OC(C(Cl)(Cl)Cl)O $$$$ SDF file of DB01535 Carfentanil 59 61 0 0 0 0 0 0 0999 V2000 2.7660 1.8116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 3.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 4.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -0.4892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 2.3768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -1.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 2.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 3.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5642 4.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -2.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 3.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 4.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 3.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -3.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 -3.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9718 2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -4.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 -4.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -4.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 0.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5499 1.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 1.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 0.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 0.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5499 -0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 0.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0824 -1.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 -2.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 -2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -1.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 4.2165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8742 3.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1618 3.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1618 0.9738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0011 5.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 5.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 4.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 2.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 2.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 1.9794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7818 3.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7818 0.9738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 -3.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -3.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5918 2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 -4.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -4.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -5.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 15 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 23 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 26 2 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 28 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > DB01535 > Carfentanil > C24H30N2O3 > 394.5066 > 394.2256 > methyl 1-(2-phenylethyl)-4-(phenyl-propanoylamino)piperidine-4-carboxylate > InChI=1/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3 > CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC > CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC $$$$ SDF file of DB01536 4-Androstenedione 47 50 0 1 0 0 0 0 0999 V2000 8.6500 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 -0.5785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.9215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -0.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -0.9732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 0.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 -0.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 0.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 -2.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.4098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 1 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 6 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 6 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 1 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 M END > DB01536 > 4-Androstenedione > C19H26O2 > 286.4085 > 286.1933 > (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione > InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 > CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C > C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C $$$$ SDF file of DB01537 4-Bromo-2,5-dimethoxyphenethylamine 28 28 0 0 0 0 0 0 0999 V2000 4.5981 -2.9050 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > DB01537 > 4-Bromo-2,5-dimethoxyphenethylamine > C10H14BrNO2 > 260.1277 > 259.0208 > 2-(4-bromo-2,5-dimethoxyphenyl)ethanamine > InChI=1/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3 > COC1=CC(=C(C=C1CCN)OC)Br > COC1=CC(=C(C=C1CCN)OC)Br $$$$ SDF file of DB01538 Acetyldihydrocodeine 50 54 0 1 0 0 0 0 0999 V2000 3.0974 0.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0267 -0.7011 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5557 -0.2255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3794 -0.7011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 -0.7011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2030 -0.2255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1052 0.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 -1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2030 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4579 0.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7078 -1.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 2.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 2.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8936 -1.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 -0.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 -0.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 1.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 0.7387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 -2.2348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9899 -1.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8136 0.6179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4151 1.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1572 -2.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -2.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 0.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 1.0849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2539 -1.8555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1302 -1.8871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1618 -1.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 2.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 3.2477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 13 2 1 6 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 23 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 1 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 1 0 0 0 8 13 1 0 0 0 0 8 27 1 1 0 0 0 9 14 1 0 0 0 0 9 28 1 6 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > DB01538 > Acetyldihydrocodeine > C20H25NO4 > 343.4168 > 343.1784 > InChI=1/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1 > CC(=O)OC1CCC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C > CC(=O)O[C@H]1CC[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC)CCN3C $$$$ SDF file of DB01539 1-Piperidinocyclohexanecarbonitrile 34 35 0 0 0 0 0 0 0999 V2000 3.5000 0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -1.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -1.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 1.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 1.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -0.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 2.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 2.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 1.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 1.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 2.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 2.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 14 3 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > DB01539 > 1-Piperidinocyclohexanecarbonitrile > C12H20N2 > 192.3006 > 192.1626 > 1-piperidin-1-ylcyclohexane-1-carbonitrile > InChI=1/C12H20N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-10H2 > C1CCC(CC1)(C#N)N2CCCCC2 > C1CCC(CC1)(C#N)N2CCCCC2 $$$$ SDF file of DB01541 Boldenone 47 50 0 1 0 0 0 0 0999 V2000 8.6500 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.1425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.8575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.6425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.1425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.6493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 -0.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -1.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 0.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 45 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 6 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 1 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 6 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 M END > DB01541 > Boldenone > C19H26O2 > 286.4085 > 286.1933 > (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one > InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 > CC12CCC3C(C1CCC2O)CCC4=CC(=O)C=CC34C > C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C $$$$ SDF file of DB01542 Allylprodine 46 47 0 1 0 0 0 0 0999 V2000 4.6777 0.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 1.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 -2.0682 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1777 -0.0682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3116 -0.5682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0437 -0.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 -1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0437 -1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 -3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6777 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9117 1.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 2.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1777 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6777 2.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 0.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 0.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6543 -0.6759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 -2.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 -1.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6543 -1.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 -2.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 -0.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 -0.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 -3.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 -3.6882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7977 -3.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 1.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9877 0.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -2.1564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 3.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7977 1.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 2.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 2.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9877 3.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 -1.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.4378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7177 3.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 3.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 2.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 20 2 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > DB01542 > Allylprodine > C18H25NO2 > 287.3966 > 287.1885 > (1-methyl-4-phenyl-3-prop-2-enylpiperidin-4-yl) propanoate > InChI=1/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3 > CCC(=O)OC1(CCN(CC1CC=C)C)C2=CC=CC=C2 > CCC(=O)OC1(CCN(CC1CC=C)C)C2=CC=CC=C2 $$$$ SDF file of DB01545 Ethyl loflazepate 39 41 0 1 0 0 0 0 0999 V2000 3.0869 -3.3849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 -2.3010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7016 2.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8367 2.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 3.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 0.6516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 0.6516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 -0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 -0.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2705 1.4335 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8696 -0.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4533 -0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 1.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 2.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 -2.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 -1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 -0.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 -2.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1661 -1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0170 -2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1355 3.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1327 3.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 1.5029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 0.7896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -2.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 -0.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 -2.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 0.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 -3.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7432 -0.9784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5017 -2.5803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1973 3.9271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5387 3.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1791 2.7666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7510 3.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 4.0031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 13 2 0 0 0 0 5 16 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 17 18 1 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > DB01545 > Ethyl loflazepate > C18H14ClFN2O3 > 360.7668 > 360.0677 > ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate > InChI=1/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)/f/h21H > CCOC(=O)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F > CCOC(=O)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F $$$$ SDF file of DB01546 Alpha-ethyltryptamine 30 31 0 1 0 0 0 0 0999 V2000 4.6783 -1.7944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.9223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.9718 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9889 0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 1.4332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1089 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 -0.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 2.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4859 1.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2205 0.5615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7416 -0.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 20 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > DB01546 > Alpha-ethyltryptamine > C12H16N2 > 188.2688 > 188.1313 > 1-(1H-indol-3-yl)butan-2-amine > InChI=1/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3 > CCC(CC1=CNC2=CC=CC=C21)N > CCC(CC1=CNC2=CC=CC=C21)N $$$$ SDF file of DB01547 Drotebanol 51 54 0 1 0 0 0 0 0999 V2000 8.1301 1.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 -2.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -0.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 0.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 1.6970 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3981 0.2061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2641 0.7061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2641 1.7061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3820 -0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1950 0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 -1.3631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1114 1.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 -0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 2.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 -1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6641 2.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -0.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 -1.4158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 0.7512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 0.7613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3786 0.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7858 0.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 2.6811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 2.6811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7413 -1.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 1.2428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 1.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7921 -0.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3957 -1.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6566 2.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 3.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 2.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 2.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8119 -2.6752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 2.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4733 -0.8051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 -1.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 39 1 0 0 0 0 14 2 1 1 0 0 0 2 44 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 6 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 6 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > DB01547 > Drotebanol > C19H27NO4 > 333.422 > 333.194 > InChI=1/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15+,18+,19-/m1/s1 > CN1CCC23CC(CCC2(C1CC4=C3C(=C(C=C4)OC)OC)O)O > CN1CC[C@]23C[C@@H](CC[C@]2([C@H]1CC4=C3C(=C(C=C4)OC)OC)O)O $$$$ SDF file of DB01548 Diprenorphine 66 72 0 1 0 0 0 0 0999 V2000 5.0395 -2.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4805 -2.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4631 -1.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 1.3753 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0154 -0.2963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5328 -1.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9805 -1.9680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0154 -1.9680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5328 0.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9805 -0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 -1.1322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7124 -0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3478 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 0.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 1.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0098 2.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -2.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5840 3.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9805 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 -1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1982 -2.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2822 0.2593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5631 -0.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8728 0.3142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7731 -0.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 -1.0434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 -0.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8128 -1.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.9886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 -0.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 -0.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 0.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 1.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1109 2.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 1.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5397 1.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 1.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5923 2.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 0.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0831 -0.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 0.4878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8431 -0.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8431 -2.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -2.7522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0831 -2.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1457 3.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7448 4.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 3.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 4.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7731 -1.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5175 -4.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4436 -3.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6705 -4.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -1.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 30 1 0 0 0 0 3 20 1 0 0 0 0 3 61 1 0 0 0 0 4 27 1 0 0 0 0 4 66 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 6 0 0 0 7 9 1 0 0 0 0 7 15 1 1 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 32 1 0 0 0 0 10 17 1 0 0 0 0 10 33 1 6 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 49 1 0 0 0 0 24 31 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > DB01548 > Diprenorphine > C26H35NO4 > 425.5604 > 425.2566 > InChI=1/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18u,19-,22?,24-,25+,26?/m1/s1 > CC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O > CC(C)(C1C[C@@]23CCC1(C4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O $$$$ SDF file of DB01549 Rolicyclidine 40 42 0 0 0 0 0 0 0999 V2000 4.9397 0.0430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5567 0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2147 1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -1.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -1.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1994 -0.9622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 -0.9912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 1.1119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 1.6227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8853 -0.4263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1140 0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 1.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1284 1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > DB01549 > Rolicyclidine > C16H23N > 229.3605 > 229.1831 > 1-(1-phenylcyclohexyl)pyrrolidine > InChI=1/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2 > C1CCC(CC1)(C2=CC=CC=C2)N3CCCC3 > C1CCC(CC1)(C2=CC=CC=C2)N3CCCC3 $$$$ SDF file of DB01550 Fenproporex 30 30 0 1 0 0 0 0 0999 V2000 3.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 14 3 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 12 2 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > DB01550 > Fenproporex > C12H16N2 > 188.2688 > 188.1313 > 3-(1-phenylpropan-2-ylamino)propanenitrile > InChI=1/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3 > CC(CC1=CC=CC=C1)NCCC#N > CC(CC1=CC=CC=C1)NCCC#N $$$$ SDF file of DB01551 Dihydrocodeine 45 49 0 1 0 0 0 0 0999 V2000 2.2314 -0.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 -1.1411 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6897 -0.6655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5133 -1.1411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.1411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3370 -0.6655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2392 0.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3370 0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 0.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 -1.7539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -1.3636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -1.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 0.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -2.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -1.9845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -3.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -3.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 -2.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 -1.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.0221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 12 2 1 6 0 0 0 2 41 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 1 0 0 0 7 12 1 0 0 0 0 7 24 1 1 0 0 0 8 13 1 0 0 0 0 8 25 1 6 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > DB01551 > Dihydrocodeine > C18H23NO3 > 301.3801 > 301.1678 > InChI=1/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 > CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O > CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O $$$$ SDF file of DB01552 Betameprodine 45 46 0 1 0 0 0 0 0999 V2000 3.7057 0.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -2.0682 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2057 -0.0682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3397 -0.5682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0718 -0.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 -1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 1.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 2.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 2.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 0.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -0.6759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 0.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 -1.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -2.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 -2.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6823 -1.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 -0.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -0.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8257 -3.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 -3.6882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 -3.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -1.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 -2.2641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 -1.8936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 1.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 0.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 3.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8257 1.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 2.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 2.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 3.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 2.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 3.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 3.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > DB01552 > Betameprodine > C17H25NO2 > 275.3859 > 275.1885 > (3-ethyl-1-methyl-4-phenylpiperidin-4-yl) propanoate > InChI=1/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3 > CCC1CN(CCC1(C2=CC=CC=C2)OC(=O)CC)C > CCC1CN(CCC1(C2=CC=CC=C2)OC(=O)CC)C $$$$ SDF file of DB01553 Cloxazolam 37 40 0 1 0 0 0 0 0999 V2000 6.2495 -2.0710 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9390 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 -1.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 2.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2826 0.1648 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8816 1.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 -0.2691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9677 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4959 -1.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6889 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 -1.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4795 -0.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3696 -0.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3222 -2.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0695 -1.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0637 0.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 1.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 -1.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 2.4802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 2.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 0.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 -3.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -1.8004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -3.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > DB01553 > Cloxazolam > C17H14Cl2N2O2 > 349.2113 > 348.0432 > 10-chloro-11b-(2-chlorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one > InChI=1/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)/f/h20H > C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl > C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl $$$$ SDF file of DB01555 Alphacetylmethadol 57 58 0 1 0 0 0 0 0999 V2000 7.1454 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6454 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -0.3008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7057 0.3420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6454 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1454 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6454 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2200 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3354 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 0.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5628 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 1.4345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 1.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 1.2192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7654 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 0.6239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 0.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 -1.3931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 -1.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 -1.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1824 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9554 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1085 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 23 1 0 0 0 0 2 23 2 0 0 0 0 7 3 1 6 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 14 21 2 0 0 0 0 14 38 1 0 0 0 0 15 22 2 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > DB01555 > Alphacetylmethadol > C23H31NO2 > 353.4977 > 353.2355 > [(3R,6R)-6-dimethylamino-4,4-di(phenyl)heptan-3-yl] acetate > InChI=1/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1 > CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C > CC[C@H](C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C $$$$ SDF file of DB01556 Chlorphentermine 26 26 0 0 0 0 0 0 0999 V2000 2.8660 -2.8100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 2.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 3.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 0.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 0.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 M END > DB01556 > Chlorphentermine > C10H14ClN > 183.6779 > 183.0815 > 1-(4-chlorophenyl)-2-methylpropan-2-amine > InChI=1/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3 > CC(C)(CC1=CC=C(C=C1)Cl)N > CC(C)(CC1=CC=C(C=C1)Cl)N $$$$ SDF file of DB01557 Alpha-methylfentanyl 56 58 0 1 0 0 0 0 0999 V2000 2.0000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 17 22 2 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 2 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > DB01557 > Alpha-methylfentanyl > C23H30N2O > 350.4971 > 350.2358 > N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]propanamide > InChI=1/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3 > CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CC=C2)C3=CC=CC=C3 > CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CC=C2)C3=CC=CC=C3 $$$$ SDF file of DB01560 Cathinone 22 22 0 1 0 0 0 0 0999 V2000 2.0000 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 3 2 1 1 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > DB01560 > Cathinone > C9H11NO > 149.1897 > 149.0841 > (2S)-2-amino-1-phenylpropan-1-one > InChI=1/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1 > CC(C(=O)C1=CC=CC=C1)N > C[C@@H](C(=O)C1=CC=CC=C1)N $$$$ SDF file of DB01561 Androstanedione 49 52 0 1 0 0 0 0 0999 V2000 8.6500 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -0.5785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -0.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.9215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7430 -1.6270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 0.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -0.9732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 -0.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7461 -2.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 0.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 -2.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.4098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -2.6527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -2.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 6 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 1 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 6 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 1 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 6 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 M END > DB01561 > Androstanedione > C19H28O2 > 288.4244 > 288.2089 > (5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione > InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 > CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C > C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C $$$$ SDF file of DB01562 1-(2-Phenylethyl)-4-phenyl-4-acetoxypiperidine 49 51 0 0 0 0 0 0 0999 V2000 3.5000 2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -0.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -0.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 -0.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 -1.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -1.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -0.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 2.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 5.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 5.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -2.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -2.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -4.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -4.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -5.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > DB01562 > 1-(2-Phenylethyl)-4-phenyl-4-acetoxypiperidine > C21H25NO2 > 323.4287 > 323.1885 > [4-phenyl-1-(2-phenylethyl)piperidin-4-yl] acetate > InChI=1/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3 > CC(=O)OC1(CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 > CC(=O)OC1(CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 $$$$ SDF file of DB01563 Chloral hydrate 10 9 0 0 0 0 0 0 0999 V2000 2.0000 -0.9720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.3940 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.3380 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > DB01563 > Chloral hydrate > C2H3Cl3O2 > 165.403 > 163.9199 > 2,2,2-trichloroethane-1,1-diol > InChI=1/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H > C(C(Cl)(Cl)Cl)(O)O > C(C(Cl)(Cl)Cl)(O)O $$$$ SDF file of DB01564 Calusterone 55 58 0 1 0 0 0 0 0999 V2000 9.1493 1.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.0791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -0.5791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.0791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 1.2257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -0.5859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.6206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9229 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4149 -2.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 -0.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 0.3209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 0.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 -2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.4602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4419 1.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 2.7672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6219 2.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7186 -1.5701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9554 -2.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1111 -2.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7153 1.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.6512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 52 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 6 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 1 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 1 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 6 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 1 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 22 2 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 M END > DB01564 > Calusterone > C21H32O2 > 316.4776 > 316.2402 > (7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one > InChI=1/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1 > CC1CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)(C)O)C > C[C@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C $$$$ SDF file of DB01565 Dihydromorphine 42 46 0 1 0 0 0 0 0999 V2000 2.2314 0.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 -0.9511 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6897 -0.4755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5133 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3370 -0.4755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2392 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -1.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3370 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -1.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 -1.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -1.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -1.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 0.4887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -2.4848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -1.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 1.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -2.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -2.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 -2.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 -1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 12 2 1 6 0 0 0 2 40 1 0 0 0 0 3 20 1 0 0 0 0 3 42 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 1 0 0 0 7 12 1 0 0 0 0 7 23 1 1 0 0 0 8 13 1 0 0 0 0 8 24 1 6 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 41 1 0 0 0 0 M END > DB01565 > Dihydromorphine > C17H21NO3 > 287.3535 > 287.1521 > InChI=1/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 > CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O > CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](CC4)O $$$$ SDF file of DB01566 3,4-Methylenedioxy-N-ethylamphetamine 32 33 0 1 0 0 0 0 0999 V2000 9.0084 0.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 0.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 2 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > DB01566 > 3,4-Methylenedioxy-N-ethylamphetamine > C12H17NO2 > 207.2689 > 207.1259 > 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine > InChI=1/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 > CCNC(C)CC1=CC2=C(C=C1)OCO2 > CCNC(C)CC1=CC2=C(C=C1)OCO2 $$$$ SDF file of DB01568 Codeine-N-oxide 44 48 0 1 0 0 0 0 0999 V2000 2.2314 -0.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3845 -2.1157 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 -1.1411 0.0000 N 0 3 2 0 0 0 0 0 0 0 0 0 3.6897 -0.6655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5133 -1.1411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3370 -0.6655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.1411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2392 0.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 0.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5133 -2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1166 -1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 -1.7539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -1.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -1.3636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 0.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -2.4022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -3.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9347 -2.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7093 -1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2986 -0.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 2.0221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 5 2 1 6 0 0 0 15 3 1 6 0 0 0 3 41 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 1 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 1 0 0 0 8 13 1 0 0 0 0 8 25 1 6 0 0 0 9 15 1 0 0 0 0 9 26 1 1 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > DB01568 > Codeine-N-oxide > C18H21NO4 > 315.3636 > 315.1471 > InChI=1/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19-/m0/s1 > C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O)[O-] > C[N@@+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O)[O-] $$$$ SDF file of DB01569 Formebolone 53 56 0 1 0 0 0 0 0999 V2000 9.6737 1.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 1.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 -2.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 0.9601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 0.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9174 -0.0791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0514 -0.5791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1854 -0.0791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8637 1.2257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0514 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8637 -0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 0.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2754 -0.5859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4473 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0675 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 -2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 -1.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5563 2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -1.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 -0.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7473 -0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8782 0.3209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4499 1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6529 1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4010 -0.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6126 -0.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 1.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9081 0.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9081 0.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6766 -1.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2855 -2.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2974 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 2.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -2.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7721 -2.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9663 1.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3657 2.7672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1463 2.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6631 0.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 1.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9031 0.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 0.5980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2397 1.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 2.0409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 -2.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 0 0 0 1 50 1 0 0 0 0 12 2 1 6 0 0 0 2 51 1 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 6 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 1 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 6 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 1 0 0 0 13 21 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 53 1 0 0 0 0 M END > DB01569 > Formebolone > C21H28O4 > 344.4446 > 344.1988 > (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbaldehyde > InChI=1/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1 > CC1(CCC2C1(CC(C3C2CCC4=CC(=O)C(=CC34C)C=O)O)C)O > C[C@@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)C(=C[C@]34C)C=O)O)C)O $$$$ SDF file of DB01570 Beta-hydroxy-3-methylfentanyl 57 59 0 1 0 0 0 0 0999 V2000 2.5369 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 1.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 46 1 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 45 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 21 26 2 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > DB01570 > Beta-hydroxy-3-methylfentanyl > C23H30N2O2 > 366.4965 > 366.2307 > N-[1-(2-hydroxy-2-phenylethyl)-3-methylpiperidin-4-yl]-N-phenylpropanamide > InChI=1/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3 > CCC(=O)N(C1CCN(CC1C)CC(C2=CC=CC=C2)O)C3=CC=CC=C3 > CCC(=O)N(C1CCN(CC1C)CC(C2=CC=CC=C2)O)C3=CC=CC=C3 $$$$ SDF file of DB01571 3-Methylfentanyl 56 58 0 1 0 0 0 0 0999 V2000 2.0000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 20 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 23 2 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > DB01571 > 3-Methylfentanyl > C23H30N2O > 350.4971 > 350.2358 > N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide > InChI=1/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3 > CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3 > CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3 $$$$ SDF file of DB01573 Benzylmorphine 53 58 0 1 0 0 0 0 0999 V2000 4.8294 -1.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7587 -2.1411 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2878 -1.6655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1114 -2.1411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9351 -1.6655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.1411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8373 -0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2878 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9351 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1899 -0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1114 -0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1114 -3.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2878 -3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1114 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4399 -2.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2878 1.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6256 -2.7539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2093 -2.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 -2.3636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9740 -0.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2776 -0.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5456 -0.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1471 -0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7820 -0.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0969 -0.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6483 -3.4022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2878 -4.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6483 1.0221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9860 -3.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -3.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8938 -2.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2878 1.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.0221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.8322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 14 2 1 6 0 0 0 2 46 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 1 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 29 1 1 0 0 0 7 11 1 0 0 0 0 7 30 1 6 0 0 0 8 14 1 0 0 0 0 8 31 1 1 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > DB01573 > Benzylmorphine > C24H25NO3 > 375.4602 > 375.1834 > InChI=1/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3/t17-,18+,19-,23-,24-/m0/s1 > CN1CCC23C4C1CC5=C2C(=C(C=C5)OCC6=CC=CC=C6)OC3C(C=C4)O > CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OCC6=CC=CC=C6)O[C@H]3[C@H](C=C4)O $$$$ SDF file of DB01629 5-Fluorouridine 29 30 0 1 0 0 0 0 0999 V2000 5.9529 2.4571 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -0.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -2.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -2.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 0.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 3.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 1.9571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -1.1307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7208 -2.0817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2208 -0.5429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7208 -2.0817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3086 -2.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -1.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -1.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -0.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -1.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -3.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -3.4867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -3.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 0.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 2.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -3.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 10 3 1 1 0 0 0 3 25 1 0 0 0 0 11 4 1 1 0 0 0 4 26 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 15 2 0 0 0 0 7 18 2 0 0 0 0 12 8 1 6 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 6 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 M END > DB01629 > 5-Fluorouridine > C9H11FN2O6 > 262.1918 > 262.0601 > 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione > InChI=1/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1/f/h11H > C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)F > C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)F $$$$ SDF file of DB01630 SC-74020 82 84 0 1 0 0 0 0 0999 V2000 5.4641 3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7321 6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 5.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 5.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 8.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 7.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 8.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 8.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -6.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -7.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 5 18 2 0 0 0 0 6 10 1 0 0 0 0 6 66 1 0 0 0 0 7 33 2 0 0 0 0 12 8 1 1 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 63 1 0 0 0 0 11 28 1 0 0 0 0 11 33 1 0 0 0 0 11 67 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 21 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 22 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 25 27 2 0 0 0 0 25 62 1 0 0 0 0 26 28 2 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 34 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 35 1 0 0 0 0 34 40 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 M END > DB01630 > SC-74020 > C29H42N4O6S > 574.732 > 574.2825 > N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentylbenzamide > InChI=1/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1/f/h30-31H > CCCCCC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N(CCN3CCOCC3)C(C(C)C)C(=O)NO > CCCCCC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO $$$$ SDF file of DB01631 Methyl Nonanoate (Ester) 12 11 0 0 0 0 999 V2000 3.7510 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB01631 > Methyl Nonanoate (Ester) > C10H20O2 > 172.2646 > 172.1463 > decanoic acid > InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/f/h11H > CCCCCCCCCC(=O)O > CCCCCCCCCC(=O)O $$$$ SDF file of DB01632 Alpha-Phosphoribosylpyrophosphoric Acid 35 35 0 1 0 0 0 0 0999 V2000 4.2389 0.6233 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 9.1260 0.9323 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 1.9104 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.2069 -0.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4468 -0.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2947 -2.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -2.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1749 0.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 1.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 0.4153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2171 0.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0770 1.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8169 1.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4350 -0.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 2.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 2.8615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 0.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7069 -1.6150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0159 -0.6639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7069 -1.6150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3979 -0.6639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9670 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3193 -1.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1129 -0.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 -1.1023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0533 -0.9689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5866 -0.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9113 -2.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 -2.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 -0.1743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2059 1.8477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2105 2.0122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 2.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 6 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 2 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 2 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 21 5 1 1 0 0 0 18 6 1 1 0 0 0 6 29 1 0 0 0 0 20 7 1 1 0 0 0 7 30 1 0 0 0 0 8 22 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 6 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 M END > DB01632 > Alpha-Phosphoribosylpyrophosphoric Acid > C5H13O14P3 > 390.0696 > 389.9518 > [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate > InChI=1/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1/f/h8-9,11-12,14H > C(C1C(C(C(O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB01633 Deoxy-2-Fluoro-B-D-Cellotrioside 64 66 0 1 0 0 0 0 0999 V2000 7.7331 -5.1550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.1550 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -1.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -2.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 2.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 3.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 3.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -3.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -2.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 3.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 2.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -3.6550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7331 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4259 -4.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 -0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 2.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 17 3 1 6 0 0 0 23 3 1 6 0 0 0 21 4 1 1 0 0 0 22 4 1 6 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 6 27 1 0 0 0 0 6 32 1 0 0 0 0 18 7 1 1 0 0 0 7 52 1 0 0 0 0 20 8 1 6 0 0 0 8 57 1 0 0 0 0 24 9 1 1 0 0 0 9 58 1 0 0 0 0 25 10 1 6 0 0 0 10 59 1 0 0 0 0 26 11 1 1 0 0 0 11 60 1 0 0 0 0 28 12 1 1 0 0 0 12 61 1 0 0 0 0 13 30 1 0 0 0 0 13 62 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 63 1 0 0 0 0 16 34 1 0 0 0 0 16 64 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 30 1 1 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 28 1 0 0 0 0 25 43 1 0 0 0 0 26 31 1 0 0 0 0 26 44 1 0 0 0 0 27 33 1 1 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 34 1 6 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 1 0 0 0 32 51 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M CHG 1 14 -1 M END > DB01633 > Deoxy-2-Fluoro-B-D-Cellotrioside > C18H30FO15- > 505.4202 > 505.1569 > (3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-olate > InChI=1/C18H30FO15/c19-7-9(24)14(5(2-21)30-16(7)29)33-18-13(28)11(26)15(6(3-22)32-18)34-17-12(27)10(25)8(23)4(1-20)31-17/h4-18,20-28H,1-3H2/q-1/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1 > C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)F)[O-])CO)CO)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)F)[O-])CO)CO)O)O)O)O $$$$ SDF file of DB01634 2-Oxy-4-Hydroxy-5-(2-Hydrazinopyridine)Phenylalanine 22 23 0 0 0 0 999 V2000 0.1624 -1.4063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 -1.8188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2666 -1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 -0.5812 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5521 -0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 1.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 0.6563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 2.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 1.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 1.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 -0.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 1.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 -2.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 -3.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -3.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 15 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > DB01634 > 2-Oxy-4-Hydroxy-5-(2-Hydrazinopyridine)Phenylalanine > C14H16N4O4 > 304.3012 > 304.1172 > 2-amino-3-{4-hydroxy-6-oxo-3-[2-(pyridin-2-yl)hydrazin-1-yl]cyclohexa-2,4-dien-1-yl}propanoic acid > InChI=1/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/f/h18,21H > NC(CC1C=C(NNC2=NC=CC=C2)C(O)=CC1=O)C(O)=O > N[C@@H](C[C@@H]1C=C(NNC2=NC=CC=C2)C(O)=CC1=O)C(O)=O $$$$ SDF file of DB01635 2,2-Dimethylthiazolidine-4-Carboxylic Acid;(Dmt)Thiazolidine 10 10 0 0 0 0 999 V2000 1.5880 0.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 -0.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 -0.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 0.4334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -0.0253 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2138 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 -0.8512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 -0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 1.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB01635 > 2,2-Dimethylthiazolidine-4-Carboxylic Acid;(Dmt)Thiazolidine > C6H11NO2S > 161.222 > 161.051 > 2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid > InChI=1/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/f/h8H > CC1(C)NC(CS1)C(O)=O > CC1(C)N[C@H](CS1)C(O)=O $$$$ SDF file of DB01636 Clorocruoro Hem 73 76 0 0 0 0 0 0 0999 V2000 8.7746 -1.3117 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 10.7860 -4.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -0.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9217 4.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 1.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 3.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3855 -1.2855 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 8.7795 0.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2353 -1.2855 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 8.8113 -2.5841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8474 -0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0190 0.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8474 -2.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5717 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0508 -3.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7736 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8053 -1.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5717 -3.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1014 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9297 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3048 1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1331 -2.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9297 -1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2542 1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5211 -2.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6927 -1.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3366 -4.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6927 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2860 -4.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 -0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7121 2.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 -2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8298 2.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4912 -2.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7480 -4.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4885 -0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7860 -4.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 -0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1133 3.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4109 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5205 4.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6630 0.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6969 -3.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9259 0.8011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9509 -3.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 0.3161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 0.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2841 1.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 2.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 -1.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -2.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -2.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3368 1.9934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1867 2.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3229 2.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8645 -1.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9863 -2.7036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1180 -2.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 -4.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3830 -5.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2492 -5.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4100 0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4760 -5.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 -1.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 -1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5412 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6294 2.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9042 -0.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4894 -1.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 5.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 38 2 0 0 0 0 3 42 1 0 0 0 0 3 72 1 0 0 0 0 4 43 1 0 0 0 0 4 73 1 0 0 0 0 5 42 2 0 0 0 0 6 43 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 13 24 1 0 0 0 0 14 23 2 0 0 0 0 14 25 1 0 0 0 0 15 22 1 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 16 29 2 0 0 0 0 17 26 1 0 0 0 0 17 27 2 0 0 0 0 18 26 2 0 0 0 0 18 30 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 31 1 0 0 0 0 21 25 2 0 0 0 0 21 32 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 35 1 0 0 0 0 28 30 2 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 40 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 41 2 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 39 42 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 40 43 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 M CHG 3 1 2 7 -1 9 -1 M END > DB01636 > Clorocruoro Hem > C33H30FeN4O5 > 618.4601 > 618.1566 > iron(2+) ion 5,9-bis(2-carboxyethyl)-20-ethenyl-15-formyl-4,10,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene-21,23-diide > InChI=1/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15H,1,7-10H2,2-5H3,(H4,34,35,36,37,38,39,40,41,42);/q;+2/p-2/b24-11-,25-11-,26-13-,27-12-,28-12-,29-14-,30-14-,31-13-;/fC33H30N4O5.Fe/h39,41H;/q-2;m > CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=O)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2] > CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=O)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2] $$$$ SDF file of DB01637 3,7,11,15-Tetramethyl-Hexadecan-1-Ol 63 62 0 1 0 0 0 0 0999 V2000 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7953 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6832 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4432 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7033 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9303 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0833 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9073 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1473 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 63 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 6 0 0 0 2 22 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 6 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 6 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 M END > DB01637 > 3,7,11,15-Tetramethyl-Hexadecan-1-Ol > C20H42O > 298.5469 > 298.3236 > (3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol > InChI=1/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3/t18-,19-,20-/m0/s1 > CC(C)CCCC(C)CCCC(C)CCCC(C)CCO > CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCO $$$$ SDF file of DB01638 D-Sorbitol 26 25 0 1 0 0 0 0 0999 V2000 5.1350 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 0 0 0 1 21 1 0 0 0 0 8 2 1 6 0 0 0 2 22 1 0 0 0 0 9 3 1 1 0 0 0 3 23 1 0 0 0 0 10 4 1 6 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > DB01638 > D-Sorbitol > C6H14O6 > 182.1718 > 182.079 > (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol > InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 > C(C(C(C(C(CO)O)O)O)O)O > C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O $$$$ SDF file of DB01639 N-Methyl-Pyridoxal-5'-Phosphate 17 17 0 0 0 0 999 V2000 -0.4203 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 2.0625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8492 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 8 15 4 0 0 0 0 15 16 4 0 0 0 0 2 16 4 0 0 0 0 16 17 1 0 0 0 0 M CHG 1 16 1 M END > DB01639 > N-Methyl-Pyridoxal-5'-Phosphate > C9H15NO6P+ > 264.1923 > 264.0637 > [hydroxy-(5-hydroxy-1,4,6-trimethylpyridin-1-ium-3-yl)methyl] dihydrogen phosphate > InChI=1/C9H14NO6P/c1-5-7(9(12)16-17(13,14)15)4-10(3)6(2)8(5)11/h4,9,12H,1-3H3,(H2-,11,13,14,15)/p+1/fC9H15NO6P/h11,13-14H/q+1 > CC1=C(C(=[N+](C=C1C(O)OP(=O)(O)O)C)C)O > CC1=C(C(=[N+](C=C1C(O)OP(=O)(O)O)C)C)O $$$$ SDF file of DB01640 (5r)-6-(4-{[2-(3-Iodobenzyl)-3-Oxocyclohex-1-En-1-Yl]Amino}Phenyl)-5-Methyl-4,5-Dihydropyridazin-3(2h)-One 30 33 0 0 0 0 999 V2000 2.6674 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 -0.5500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3818 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 0.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -1.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 2.3375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 17 23 4 0 0 0 0 15 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 14 28 1 0 0 0 0 12 29 4 0 0 0 0 29 30 4 0 0 0 0 9 30 4 0 0 0 0 M END > DB01640 > (5r)-6-(4-{[2-(3-Iodobenzyl)-3-Oxocyclohex-1-En-1-Yl]Amino}Phenyl)-5-Methyl-4,5-Dihydropyridazin-3(2h)-One > C24H24IN3O2 > 513.3707 > 513.0913 > (5R)-6-[4-[[2-[(3-iodophenyl)methyl]-3-oxo-1-cyclohexenyl]amino]phenyl]-5-methyl-4,5-dihydro-2H-pyridazin-3-one > InChI=1/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m1/s1/f/h27H > CC1CC(=O)NN=C1C2=CC=C(C=C2)NC3=C(C(=O)CCC3)CC4=CC(=CC=C4)I > C[C@@H]1CC(=O)NN=C1C2=CC=C(C=C2)NC3=C(C(=O)CCC3)CC4=CC(=CC=C4)I $$$$ SDF file of DB01641 (5z)-2-[(1s,2r)-1-Amino-2-Hydroxypropyl]-5-[(4-Amino-1h-Indol-3-Yl)Methylene]-3-(2-Hydroxyethyl)-3,5-Dihydro-4h-Imidazol-4-One 25 27 0 0 0 0 999 V2000 1.5598 1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 0.8272 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9809 1.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 0.0068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8085 -0.4782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 -0.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6729 0.0837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 1.8227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 1.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 1.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 1.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 0.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -0.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 0.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 -1.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 -1.1358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 -1.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 -2.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -3.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 10 19 4 0 0 0 0 13 19 4 0 0 0 0 8 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > DB01641 > (5z)-2-[(1s,2r)-1-Amino-2-Hydroxypropyl]-5-[(4-Amino-1h-Indol-3-Yl)Methylene]-3-(2-Hydroxyethyl)-3,5-Dihydro-4h-Imidazol-4-One > C17H21N5O3 > 343.3803 > 343.1644 > (4Z)-4-[(4-amino-1H-indol-3-yl)methylidene]-2-(1-amino-2-hydroxypropyl)-1-(2-hydroxyethyl)-4,5-dihydro-1H-imidazol-5-one > InChI=1/C17H21N5O3/c1-9(24)15(19)16-21-13(17(25)22(16)5-6-23)7-10-8-20-12-4-2-3-11(18)14(10)12/h2-4,7-9,15,20,23-24H,5-6,18-19H2,1H3/b13-7- > CC(O)C(N)C1=NC(=CC2=CNC3=C2C(N)=CC=C3)C(=O)N1CCO > C[C@@H](O)[C@@H](N)C1=N\C(=C/C2=CNC3=C2C(N)=CC=C3)C(=O)N1CCO $$$$ SDF file of DB01642 O1-Methyl-Glucose 27 27 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 1 0 0 0 2 21 1 0 0 0 0 8 3 1 6 0 0 0 3 22 1 0 0 0 0 10 4 1 1 0 0 0 4 23 1 0 0 0 0 11 5 1 6 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 6 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > DB01642 > O1-Methyl-Glucose > C7H14O6 > 194.1825 > 194.079 > (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol > InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1 > COC1C(C(C(C(O1)CO)O)O)O > CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB01643 Thymidine-5'-Phosphate 36 37 0 1 0 0 0 0 0999 V2000 6.4021 -3.1217 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -2.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -2.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 -2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9899 -3.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5931 -3.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.6082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 -1.6082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9230 -0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8198 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 -2.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -1.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -0.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 -2.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -3.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 -2.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.4676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1464 -1.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6065 -3.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 12 3 1 1 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 15 10 1 6 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 6 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 24 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > DB01643 > Thymidine-5'-Phosphate > C10H15N2O8P > 322.2085 > 322.0566 > [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h11,16-17H > CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O > CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O $$$$ SDF file of DB01644 3,6-Dihydroxy-Xanthene-9-Propionic Acid 35 37 0 0 0 0 0 0 0999 V2000 6.0683 -2.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5984 -2.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -2.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 2.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8282 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8282 -2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7343 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7343 -2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 -0.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 0.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 0.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 0.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5449 0.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8211 -0.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 -0.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8211 -3.4473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 -3.4473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2700 -0.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -0.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1365 -2.5089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 19 1 0 0 0 0 2 33 1 0 0 0 0 3 20 1 0 0 0 0 3 34 1 0 0 0 0 4 21 1 0 0 0 0 4 35 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 M END > DB01644 > 3,6-Dihydroxy-Xanthene-9-Propionic Acid > C16H14O5 > 286.2794 > 286.0841 > 3-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic acid > InChI=1/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)/f/h19H > C1=CC2=C(C=C1O)OC3=C(C2CCC(=O)O)C=CC(=C3)O > C1=CC2=C(C=C1O)OC3=C(C2CCC(=O)O)C=CC(=C3)O $$$$ SDF file of DB01645 Genistein 20 22 0 0 0 0 999 V2000 3.3223 -1.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 -1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 1.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 1.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1079 1.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -1.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -1.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 11 18 4 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > DB01645 > Genistein > C15H10O5 > 270.237 > 270.053 > 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one > InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H > C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O > C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O $$$$ SDF file of DB01646 N-Acetylmethionine 25 24 0 1 0 0 0 0 0999 V2000 3.4030 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 10 11 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > DB01646 > N-Acetylmethionine > C7H13NO3S > 191.248 > 191.0616 > 2-acetamido-4-methylsulfanylbutanoic acid > InChI=1/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/f/h8,10H > CC(=O)NC(CCSC)C(=O)O > CC(=O)NC(CCSC)C(=O)O $$$$ SDF file of DB01647 (R)-Mesopram 36 37 0 1 0 0 0 0 0999 V2000 7.3301 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5902 2.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0211 2.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 2.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 1.7612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7894 0.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 0.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 2.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 15 2 0 0 0 0 5 10 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 1 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > DB01647 > (R)-Mesopram > C14H17NO4 > 263.2891 > 263.1158 > (5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazol-2-one > InChI=1/C14H17NO4/c1-4-7-18-12-8-10(5-6-11(12)17-3)14(2)9-15-13(16)19-14/h5-6,8-9H,4,7H2,1-3H3/t14-/m0/s1 > CCCOC1=C(C=CC(=C1)C2(C=NC(=O)O2)C)OC > CCCOC1=C(C=CC(=C1)[C@@]2(C=NC(=O)O2)C)OC $$$$ SDF file of DB01648 O1-Methyl-4-Deoxy-4-Thio-Beta-D-Glucose 27 27 0 1 0 0 0 0 0999 V2000 6.0010 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 8 3 1 6 0 0 0 3 22 1 0 0 0 0 10 4 1 1 0 0 0 4 23 1 0 0 0 0 11 5 1 6 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 6 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 6 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > DB01648 > O1-Methyl-4-Deoxy-4-Thio-Beta-D-Glucose > C7H14O5S > 210.2481 > 210.0562 > (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-methoxy-5-sulfanyloxane-3,4-diol > InChI=1/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7-/m1/s1 > COC1C(C(C(C(O1)CO)S)O)O > CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)S)O)O $$$$ SDF file of DB01649 7-Methyl-Gpppa 81 86 0 1 0 0 0 0 0999 V2000 9.8781 -0.3331 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 13.3239 0.0231 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 11.6010 -0.1550 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 7.3435 -2.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8585 1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 -1.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0873 0.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3965 1.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1147 -0.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0681 -0.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1339 0.6095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5138 -0.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4645 -1.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 0.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9103 -0.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7375 0.8331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0093 0.7578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1927 -1.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -3.3554 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 17.1208 3.0454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -4.9649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1208 4.6549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9330 2.8501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.1601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7990 4.3501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9330 5.8501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -2.4049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8055 -1.5949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3947 -0.7869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3452 -1.0975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3965 1.2849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8073 0.4769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8101 2.0949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8568 0.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1552 -0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0467 0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -4.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0670 3.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5371 3.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -5.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0670 4.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9330 4.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7990 3.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 -2.5008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 -0.6888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8972 -1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6789 1.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3681 0.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3724 2.5341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3048 1.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5028 0.0023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7100 -0.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6992 -0.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4920 -0.2303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -4.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4964 -1.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5030 0.6248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7055 0.7457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7209 -0.6047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9171 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8026 -6.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9812 -5.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5845 -6.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3360 3.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2113 -1.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6571 -1.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3961 6.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4699 6.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6458 1.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 15 1 1 0 0 0 1 16 2 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 1 0 0 0 2 18 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 6 0 0 0 3 20 2 0 0 0 0 4 31 1 0 0 0 0 4 34 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 32 6 1 6 0 0 0 6 65 1 0 0 0 0 33 7 1 6 0 0 0 7 66 1 0 0 0 0 35 8 1 6 0 0 0 8 67 1 0 0 0 0 36 9 1 6 0 0 0 9 68 1 0 0 0 0 10 39 1 0 0 0 0 11 41 1 0 0 0 0 14 47 2 0 0 0 0 15 77 1 0 0 0 0 17 78 1 0 0 0 0 19 81 1 0 0 0 0 31 21 1 1 0 0 0 21 40 1 0 0 0 0 21 42 2 0 0 0 0 37 22 1 1 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 46 1 0 0 0 0 24 40 1 0 0 0 0 24 49 1 0 0 0 0 24 69 1 0 0 0 0 25 45 2 0 0 0 0 25 48 1 0 0 0 0 26 47 1 0 0 0 0 26 49 2 0 0 0 0 27 44 2 0 0 0 0 27 51 1 0 0 0 0 28 49 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 50 1 0 0 0 0 29 51 2 0 0 0 0 30 50 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 39 1 1 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 56 1 0 0 0 0 36 38 1 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 38 41 1 1 0 0 0 38 59 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 40 43 2 0 0 0 0 41 62 1 0 0 0 0 41 63 1 0 0 0 0 42 64 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 45 70 1 0 0 0 0 46 71 1 0 0 0 0 46 72 1 0 0 0 0 46 73 1 0 0 0 0 48 50 2 0 0 0 0 51 74 1 0 0 0 0 M CHG 1 21 1 M END > DB01649 > 7-Methyl-Gpppa > C21H30N10O17P3+ > 787.441 > 787.1003 > [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/fC21H30N10O17P3/h27,37,39,41H,22-23H2/q+1 > CN1C=[N+](C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O > CN1C=[N+](C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O $$$$ SDF file of DB01650 trans-2-hydroxycinnamic acid 20 20 0 0 0 0 0 0 0999 V2000 2.5369 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 M END > DB01650 > trans-2-hydroxycinnamic acid > C9H8O3 > 164.158 > 164.0473 > (E)-3-(2-hydroxyphenyl)prop-2-enoic acid > InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+/f/h11H > C1=CC=C(C(=C1)C=CC(=O)O)O > C1=CC=C(C(=C1)\C=C\C(=O)O)O $$$$ SDF file of DB01651 Methyl 4,6-O-[(1r)-1-Carboxyethylidene]-Beta-D-Galactopyranoside 34 35 0 1 0 0 0 0 0999 V2000 4.2690 1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4383 0.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4317 -1.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0290 1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.3658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4317 -1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9350 -0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 -1.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 1.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 1.6594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 1.6687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9698 -0.9258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7396 -1.7719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 -1.5417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 0.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 11 4 1 6 0 0 0 4 26 1 0 0 0 0 12 5 1 1 0 0 0 5 30 1 0 0 0 0 13 6 1 6 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 1 0 0 0 10 14 1 0 0 0 0 10 20 1 1 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > DB01651 > Methyl 4,6-O-[(1r)-1-Carboxyethylidene]-Beta-D-Galactopyranoside > C10H16O8 > 264.2292 > 264.0845 > (2R,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid > InChI=1/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7+,8-,10-/m1/s1/f/h13H > CC1(OCC2C(O1)C(C(C(O2)OC)O)O)C(=O)O > C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]([C@H]([C@@H](O2)OC)O)O)C(=O)O $$$$ SDF file of DB01652 4-Hydroxybenzoyl Coenzyme A 97100 0 1 0 0 0 0 0999 V2000 21.4481 2.5190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 2.9206 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 1.6808 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 1.8589 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 -0.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 3.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 3.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 1.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 2.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 0.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 2.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 2.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 0.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 2.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 3.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4638 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6011 4.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4695 1.3984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 1.7546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.2271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 0.4191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9423 0.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -0.3910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 1.2204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9209 2.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 2.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2795 1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1923 1.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0024 2.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 2.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6381 1.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3610 2.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0682 3.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0838 2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8782 4.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8939 2.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7910 3.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.0162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 1.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 0.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 0.8568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 2.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 2.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 2.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 2.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4952 3.1075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 0.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 0.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 0.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 4.2526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 3.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 -0.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5332 0.7817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6271 2.4982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8342 2.4163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 1.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8447 1.0631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 1.1378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0728 2.8543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 2.7724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2905 1.4192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0833 1.5012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5022 3.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1476 1.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8145 4.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4598 2.6220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1670 4.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 6 0 0 0 31 7 1 6 0 0 0 7 64 1 0 0 0 0 8 34 1 0 0 0 0 9 75 1 0 0 0 0 10 76 1 0 0 0 0 12 40 1 0 0 0 0 14 78 1 0 0 0 0 39 15 1 6 0 0 0 15 81 1 0 0 0 0 17 85 1 0 0 0 0 19 45 2 0 0 0 0 20 48 2 0 0 0 0 21 51 2 0 0 0 0 22 57 1 0 0 0 0 22 97 1 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 44 1 0 0 0 0 26 41 1 0 0 0 0 26 44 2 0 0 0 0 27 41 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 82 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 88 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 1 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 37 1 0 0 0 0 36 65 1 0 0 0 0 37 41 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 39 45 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 43 72 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 44 77 1 0 0 0 0 46 47 1 0 0 0 0 46 83 1 0 0 0 0 46 84 1 0 0 0 0 47 48 1 0 0 0 0 47 86 1 0 0 0 0 47 87 1 0 0 0 0 49 50 1 0 0 0 0 49 89 1 0 0 0 0 49 90 1 0 0 0 0 50 91 1 0 0 0 0 50 92 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 53 93 1 0 0 0 0 54 56 2 0 0 0 0 54 94 1 0 0 0 0 55 57 2 0 0 0 0 55 95 1 0 0 0 0 56 57 1 0 0 0 0 56 96 1 0 0 0 0 M END > DB01652 > 4-Hydroxybenzoyl Coenzyme A > C28H40N7O18P3S > 887.6396 > 887.1363 > S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-hydroxybenzenecarbothioate > InChI=1/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)O)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)O)O $$$$ SDF file of DB01653 (5z)-5-(1h-Indol-3-Ylmethylene)-4h-Imidazol-4-One 24 26 0 0 0 0 999 V2000 1.4556 1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 0.8066 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8767 1.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -0.0139 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7042 -0.4988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 -0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 0.0631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 1.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 1.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 1.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 1.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -1.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 -1.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 -1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 -2.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 -3.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 10 18 4 0 0 0 0 13 18 4 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > DB01653 > (5z)-5-(1h-Indol-3-Ylmethylene)-4h-Imidazol-4-One > C17H20N4O3 > 328.3657 > 328.1535 > (4Z)-2-(1-amino-2-hydroxypropyl)-1-(2-hydroxyethyl)-4-(1H-indol-3-ylmethylidene)-4,5-dihydro-1H-imidazol-5-one > InChI=1/C17H20N4O3/c1-10(23)15(18)16-20-14(17(24)21(16)6-7-22)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,8-10,15,19,22-23H,6-7,18H2,1H3/b14-8- > CC(O)C(N)C1=NC(=CC2=CNC3=C2C=CC=C3)C(=O)N1CCO > C[C@@H](O)[C@@H](N)C1=N\C(=C/C2=CNC3=C2C=CC=C3)C(=O)N1CCO $$$$ SDF file of DB01654 Thiorphan 32 32 0 1 0 0 0 0 0999 V2000 5.4641 -0.4050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 30 1 0 0 0 0 2 10 2 0 0 0 0 3 17 1 0 0 0 0 3 32 1 0 0 0 0 4 17 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 31 1 0 0 0 0 M END > DB01654 > Thiorphan > C12H15NO3S > 253.3174 > 253.0773 > 2-[[2-(phenylmethyl)-3-sulfanylpropanoyl]amino]acetic acid > InChI=1/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/f/h13-14H > C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O > C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O $$$$ SDF file of DB01655 L-Guluronic Acid 6-Phosphate 30 29 0 1 0 0 0 0 0999 V2000 9.4651 0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6551 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 12 2 1 6 0 0 0 2 24 1 0 0 0 0 13 3 1 6 0 0 0 3 25 1 0 0 0 0 14 4 1 6 0 0 0 4 26 1 0 0 0 0 5 16 1 0 0 0 0 15 6 1 1 0 0 0 6 27 1 0 0 0 0 7 17 1 0 0 0 0 7 28 1 0 0 0 0 8 17 2 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END > DB01655 > L-Guluronic Acid 6-Phosphate > C6H13O10P > 276.1352 > 276.0246 > (2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid > InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,4-,5-/m0/s1/f/h11,13-14H > C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O > C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB01657 2-Amino-3-[4-Hydroxy-6-Oxo-3-(2-Phenyl-Cyclopropylimino)-Cyclohexa-1,4-Dienyl]-Propionic Acid 24 26 0 0 0 0 999 V2000 -2.1632 0.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 -0.4604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1632 -1.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 -1.1748 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9257 -0.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -0.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 0.2541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8513 -0.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 0.6666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2638 1.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 1.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 2.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 2.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -1.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -1.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -1.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 -2.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 -1.1748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4007 -0.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 -1.1748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 0.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 17 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB01657 > 2-Amino-3-[4-Hydroxy-6-Oxo-3-(2-Phenyl-Cyclopropylimino)-Cyclohexa-1,4-Dienyl]-Propionic Acid > C18H20N2O4 > 328.3624 > 328.1423 > 2-amino-3-[(5Z)-4-hydroxy-2-oxo-5-[(2-phenylcyclopropyl)imino]cyclohex-3-en-1-yl]propanoic acid > InChI=1/C18H20N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,9,11-14,22H,6-8,19H2,(H,23,24)/b20-15-/f/h23H > NC(CC1CC(=NC2CC2C3=CC=CC=C3)C(O)=CC1=O)C(O)=O > N[C@@H](C[C@@H]1C\C(=N\[C@@H]2C[C@H]2C3=CC=CC=C3)C(O)=CC1=O)C(O)=O $$$$ SDF file of DB01658 1'-Deazo-Thiamin Diphosphate 26 27 0 0 0 0 999 V2000 1.2826 -4.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 -3.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -2.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4335 -2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -2.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -1.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 -1.1225 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1140 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 -0.0425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 2.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 3.0079 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.6895 3.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 2.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 3.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 3.4494 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.4541 4.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 2.6424 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0896 3.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1555 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9805 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -3.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4354 -3.4763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 -3.9179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 10 22 4 0 0 0 0 7 22 4 0 0 0 0 22 23 1 0 0 0 0 5 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 2 26 4 0 0 0 0 M CHG 2 7 1 20 -1 M END > DB01658 > 1'-Deazo-Thiamin Diphosphate > C13H19N3O7P2S > 423.3184 > 423.0419 > [2-[3-[(2-amino-6-methylpyridin-3-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21)/f/h17,20H,14H2 > CC1=NC(=C(C=C1)C[N+]2=CSC(=C2C)CCOP(=O)(O)OP(=O)(O)[O-])N > CC1=NC(=C(C=C1)C[N+]2=CSC(=C2C)CCOP(=O)(O)OP(=O)(O)[O-])N $$$$ SDF file of DB01659 3-(1,10-Phenanthrol-2-Yl)-L-Alanine 20 22 0 0 0 0 999 V2000 2.2149 0.9075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 0.0825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5004 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -0.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 4 0 0 0 0 7 16 4 0 0 0 0 16 17 4 0 0 0 0 4 17 4 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > DB01659 > 3-(1,10-Phenanthrol-2-Yl)-L-Alanine > C15H13N3O2 > 267.2826 > 267.1008 > 2-amino-3-(1=10-phenantrolin-2-yl)propanoic acid > InChI=1/C15H13N3O2/c16-12(15(19)20)8-11-6-5-10-4-3-9-2-1-7-17-13(9)14(10)18-11/h1-7,12H,8,16H2,(H,19,20)/f/h19H > NC(CC1=NC2=C(C=C1)C=CC3=C2N=CC=C3)C(O)=O > N[C@@H](CC1=NC2=C(C=C1)C=CC3=C2N=CC=C3)C(O)=O $$$$ SDF file of DB01660 Adenosine-5'-Diphosphate Monothiophosphate 31 33 0 0 0 0 999 V2000 0.4239 -4.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -3.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -3.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -1.7898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -1.9474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -2.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -3.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -1.1628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8452 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 0.1721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0752 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 1.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 1.9129 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7979 2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 1.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 2.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 2.8690 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8771 3.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 3.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 2.4275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 2.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 1.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 1.8144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.0828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7822 0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.9078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7822 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB01660 > Adenosine-5'-Diphosphate Monothiophosphate > C10H16N5O12P3S > 523.2466 > 522.9729 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (dihydroxyphosphinothioyloxy-hydroxyphosphoryl) hydrogen phosphate > InChI=1/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1/f/h18,20,22-23H,11H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O $$$$ SDF file of DB01661 Phosphoribosyl Atp 63 66 0 1 0 0 0 0 0999 V2000 13.1454 3.8543 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.9135 -4.1069 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.8683 4.0323 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 16.5911 4.2104 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.6108 2.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6997 -1.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0728 2.5942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3546 4.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 0.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -1.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3354 3.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 -3.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9554 4.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7318 3.0442 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.5590 4.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 -5.0204 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7001 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8271 -4.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7811 3.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2766 4.9452 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.4600 3.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4012 4.7968 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.1775 3.4004 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.0048 5.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3485 0.8319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6702 -0.4728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5363 1.0272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3485 -0.7776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5363 -1.9728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6592 1.7824 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0728 2.5925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6620 3.4005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.6125 3.0898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8042 -0.9728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8907 -0.5661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2215 -1.3092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7215 -2.1753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4225 3.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4023 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 -3.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4023 -0.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5363 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9321 0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6702 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0968 1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7923 3.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1011 3.8381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1644 2.8074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7718 -0.3537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 -0.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8839 -1.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 -2.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7701 4.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9773 4.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 -3.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 -3.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5521 0.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 0.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7637 3.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7703 4.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0931 0.6037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 -0.6383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0732 -2.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 2 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 2 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 2 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 2 0 0 0 0 5 30 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 37 1 0 0 0 0 31 7 1 6 0 0 0 7 59 1 0 0 0 0 8 32 1 0 0 0 0 8 60 1 0 0 0 0 35 9 1 1 0 0 0 9 61 1 0 0 0 0 36 10 1 1 0 0 0 10 62 1 0 0 0 0 11 38 1 0 0 0 0 12 40 1 0 0 0 0 25 30 1 0 0 0 0 25 39 1 0 0 0 0 25 43 1 0 0 0 0 34 26 1 6 0 0 0 26 42 1 0 0 0 0 26 44 1 0 0 0 0 27 39 1 0 0 0 0 27 44 2 0 0 0 0 28 41 1 0 0 0 0 28 43 2 0 0 0 0 29 42 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0 31 32 1 0 0 0 0 31 46 1 0 0 0 0 32 33 1 0 0 0 0 32 47 1 0 0 0 0 33 38 1 1 0 0 0 33 48 1 0 0 0 0 34 35 1 0 0 0 0 34 49 1 0 0 0 0 35 36 1 0 0 0 0 35 50 1 0 0 0 0 36 37 1 0 0 0 0 36 51 1 0 0 0 0 37 40 1 6 0 0 0 37 52 1 0 0 0 0 38 53 1 0 0 0 0 38 54 1 0 0 0 0 39 41 2 0 0 0 0 40 55 1 0 0 0 0 40 56 1 0 0 0 0 41 42 1 0 0 0 0 43 57 1 0 0 0 0 44 58 1 0 0 0 0 M CHG 6 14 -1 16 -1 17 -1 20 -1 22 -1 23 -1 M END > DB01661 > Phosphoribosyl Atp > C15H19N5O20P4-6 > 713.2279 > 712.9574 > [(2R,3S,4R,5R)-5-[9-[(3R,5R)-3,4-dihydroxy-5-[[oxido-(oxido-phosphonatooxyphosphoryl)oxyphosphoryl]oxymethyl]oxolan-2-yl]-6-iminopurin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate > InChI=1/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-6/b16-12+/t5-,6-,8-,9?,10-,11-,14-,15?/m1/s1/fC15H19N5O20P4/q-6 > C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=CN(C2=N)C4C(C(C(O4)COP(=O)([O-])[O-])O)O > C1=NC2=C(N1C3[C@@H](C([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O $$$$ SDF file of DB01662 Trans-O-Hydroxy-Alpha-Methyl Cinnamate 25 25 0 1 0 0 0 0 0999 V2000 2.5369 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 24 1 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > DB01662 > Trans-O-Hydroxy-Alpha-Methyl Cinnamate > C10H12O3 > 180.2005 > 180.0786 > 3-(2-hydroxyphenyl)-2-methylpropanoic acid > InChI=1/C10H12O3/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)/f/h12H > CC(CC1=CC=CC=C1O)C(=O)O > CC(CC1=CC=CC=C1O)C(=O)O $$$$ SDF file of DB01663 Lambda-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (Ii) 59 70 0 0 0 0 999 V2000 5.5552 0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3428 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 1.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 2.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 2.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 2.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 2.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5828 2.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7006 1.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1934 3.0276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0232 2.8783 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.8412 3.3062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.5625 2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6426 2.1301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.5882 1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9690 2.0123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.6116 2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2862 1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0201 2.0859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.8707 1.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 -0.2098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 -1.0088 0.0000 Ru 0 2 0 0 0 0 0 0 0 0 0 0 1.7424 -1.5231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 -1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 -1.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 -2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -2.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 -2.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -3.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 -2.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0399 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 -1.5902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 -1.0476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 -0.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -0.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 -1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 -2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -2.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 -3.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 -3.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7266 -2.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7489 -1.8006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3428 -0.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 -1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8123 -0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 7 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 32 44 1 0 0 0 0 39 44 1 0 0 0 0 32 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 45 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 32 56 1 0 0 0 0 51 56 1 0 0 0 0 32 57 1 0 0 0 0 4 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 2 59 1 0 0 0 0 M CHG 1 32 2 M END > DB01663 > Lambda-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (Ii) > C50H57N7ORu+2 > 873.1039 > 873.3668 > N-(2-adamantyl)-9-[2-(4-methylpyridin-2-yl)pyridin-4-yl]nonanamide; 2-pyridin-2-ylpyridine; ruthenium(+2) cation > InChI=1/C30H41N3O.2C10H8N2.Ru/c1-21-10-12-31-27(14-21)28-20-22(11-13-32-28)8-6-4-2-3-5-7-9-29(34)33-30-25-16-23-15-24(18-25)19-26(30)17-23;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-14,20,23-26,30H,2-9,15-19H2,1H3,(H,33,34);2*1-8H;/q;;;+2/f/h33H;;; > CC1=CC(=NC=C1)C2=NC=CC(=C2)CCCCCCCCC(=O)NC3C4CC5CC(C4)CC3C5.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Ru+2] > CC1=CC(=NC=C1)C2=NC=CC(=C2)CCCCCCCCC(=O)NC3C4CC5CC(C4)CC3C5.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Ru+2] $$$$ SDF file of DB01664 (S)-Des-Me-Ampa 20 20 0 1 0 0 0 0 0999 V2000 2.0000 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 2.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -2.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 1.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 0.9332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -2.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 0.8286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3090 -0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 1.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 -0.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 0.2618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1256 0.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 1.4996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 0.4316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -3.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 3.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 4 12 2 0 0 0 0 8 5 1 6 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 16 1 0 0 0 0 M END > DB01664 > (S)-Des-Me-Ampa > C6H8N2O4 > 172.1387 > 172.0484 > (2S)-2-amino-3-(3-oxo-1,2-oxazol-4-yl)propanoic acid > InChI=1/C6H8N2O4/c7-4(6(10)11)1-3-2-12-8-5(3)9/h2,4H,1,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H > C1=C(C(=O)NO1)CC(C(=O)O)N > C1=C(C(=O)NO1)C[C@@H](C(=O)O)N $$$$ SDF file of DB01665 ZK-800270 17 18 0 0 0 0 0 0 0999 V2000 4.6783 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 0.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 M END > DB01665 > ZK-800270 > C7H7N3 > 133.1506 > 133.064 > 2H-benzimidazol-2-amine > InChI=1/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7H,8H2 > C1=CC2=NC(N=C2C=C1)N > C1=CC2=NC(N=C2C=C1)N $$$$ SDF file of DB01666 D-Myo-Inositol-Hexasulphate 36 36 0 0 0 0 999 V2000 -0.3020 -2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 2 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 2 0 0 0 0 25 31 1 0 0 0 0 6 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 2 0 0 0 0 M END > DB01666 > D-Myo-Inositol-Hexasulphate > C6H12O24S6 > 660.5351 > 659.8043 > (2,3,4,5,6-pentasulfooxycyclohexyl) hydrogen sulfate > InChI=1/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/f/h7,10,13,16,19,22H > C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O > C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O $$$$ SDF file of DB01667 8-Azaguanine 11 12 0 0 0 0 999 V2000 1.7520 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 M END > DB01667 > 8-Azaguanine > C4H4N6O > 152.1142 > 152.0447 > 5-amino-2,3-dihydrotriazolo[4,5-e]pyrimidin-7-one > InChI=1/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)/f/h9-10H,5H2 > C12=NNNC1=NC(=NC2=O)N > C12=NNNC1=NC(=NC2=O)N $$$$ SDF file of DB01668 Nanaomycin D 22 25 0 0 0 0 999 V2000 1.0686 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 1.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3603 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 1.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8594 1.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1693 0.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 0.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 0.5250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3603 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 -0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 14 20 4 0 0 0 0 20 21 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > DB01668 > Nanaomycin D > C16H12O6 > 300.2629 > 300.0634 > 4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione > InChI=1/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3/t6-,9-,16-/m0/s1 > CC1C2=C(C3C(O1)CC(=O)O3)C(=O)C4=C(C2=O)C(=CC=C4)O > C[C@H]1C2=C([C@@H]3[C@@H](O1)CC(=O)O3)C(=O)C4=C(C2=O)C(=CC=C4)O $$$$ SDF file of DB01669 Virginiamycin M1 38 40 0 0 0 0 999 V2000 -1.5111 3.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 3.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 2.4059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7152 1.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8679 1.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 0.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6937 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 -0.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 -1.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 -1.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 -2.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0668 -2.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 -3.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 -2.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 -3.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -3.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4171 -3.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 -2.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6376 -2.3430 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2697 -2.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1746 -1.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 -0.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 -1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 -0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 1.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 2.0819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 2.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 3.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 2.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 2.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 2.7777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3854 3.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -2.4964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 4 36 1 0 0 0 0 36 37 1 0 0 0 0 18 38 4 0 0 0 0 15 38 4 0 0 0 0 M END > DB01669 > Virginiamycin M1 > C28H35N3O7 > 525.5934 > 525.2475 > (12Z,17Z,19Z)-21-hydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone > InChI=1/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5-,10-9-,18-13-/t19-,20-,26-/m1/s1/f/h29H > CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C > C[C@@H]1\C=C\C(=O)NC\C=C\C(=C\[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)\C $$$$ SDF file of DB01670 Propyl Acetate 7 6 0 0 0 0 999 V2000 1.9332 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 -0.3278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 0.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB01670 > Propyl Acetate > C5H10O2 > 102.1317 > 102.0681 > propyl acetate > InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3 > CCCOC(=O)C > CCCOC(=O)C $$$$ SDF file of DB01671 4-(Hydroxymercury)Benzoic Acid 11 11 0 0 0 0 999 V2000 0.6495 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.8375 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB01671 > 4-(Hydroxymercury)Benzoic Acid > C7H5HgO2 > 321.7034 > 322.9996 > (4-carboxyphenyl)mercury > InChI=1/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/f/h8H;/rC7H5HgO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/f/h9H > C1=CC(=CC=C1C(=O)O)[Hg] > C1=CC(=CC=C1C(=O)O)[Hg] $$$$ SDF file of DB01672 2,3-Dihydroxy-Benzoic Acid 11 11 0 0 0 0 999 V2000 -0.4547 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 4 10 4 0 0 0 0 10 11 1 0 0 0 0 M END > DB01672 > 2,3-Dihydroxy-Benzoic Acid > C7H5O4- > 153.1122 > 153.0188 > 2,3-dihydroxybenzoate > InChI=1/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/p-1/fC7H5O4/q-1 > C1=CC(=C(C(=C1)O)O)C(=O)[O-] > C1=CC(=C(C(=C1)O)O)C(=O)[O-] $$$$ SDF file of DB01673 Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine 49 51 0 0 0 0 999 V2000 0.5207 -0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1462 -0.0543 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4011 0.7303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 0.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 0.2934 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0878 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6398 0.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 -0.6628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7017 -0.8343 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2538 -0.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 -1.6189 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7636 -1.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 -1.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 -2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 -2.0605 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0456 -2.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 -2.5021 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0671 -3.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 -1.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 -2.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 -1.5459 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.6079 -1.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -1.2910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -0.7613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5262 -0.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 0.6364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5657 0.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 1.7164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7811 1.9713 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5262 2.7559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 1.3039 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5288 1.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 2.2013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6543 2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 3.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 3.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 3.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 3.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 3.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 -1.2759 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7907 -1.8890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 -1.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 -0.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 -0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 -0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 0.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 -1.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 34 40 1 0 0 0 0 40 41 2 0 0 0 0 16 42 1 0 0 0 0 9 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 2 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 M END > DB01673 > Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine > C23H36N4O20P2 > 750.4943 > 750.1398 > (2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoic acid > InChI=1/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1/f/h24-26,35,38,40H > CC(C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C > C[C@@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C $$$$ SDF file of DB01674 [2-(1-Amino-2-Hydroxy-Propyl)-4-(4-Fluoro-1h-Indol-3-Ylmethyl)-5-Hydroxy-Imidazol-1-Yl]-Acetic Acid 26 28 0 0 0 0 999 V2000 1.5327 1.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 0.9313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9538 1.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 0.1108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7813 -0.3741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -0.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 0.1877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -0.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 1.9267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 1.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2428 1.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2428 0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -0.3907 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -1.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 -1.0317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7407 -1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 -2.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -2.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 -3.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 10 19 4 0 0 0 0 13 19 4 0 0 0 0 8 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 6 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > DB01674 > [2-(1-Amino-2-Hydroxy-Propyl)-4-(4-Fluoro-1h-Indol-3-Ylmethyl)-5-Hydroxy-Imidazol-1-Yl]-Acetic Acid > C17H19FN4O4 > 362.3556 > 362.139 > 2-[2-(1-amino-2-hydroxypropyl)-4-[(4-fluoro-1H-indol-3-yl)methyl]-5-hydroxy-1H-imidazol-1-yl]acetic acid > InChI=1/C17H19FN4O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-4,6,8,15,20,23,26H,5,7,19H2,1H3,(H,24,25)/f/h24H > CC(O)C(N)C1=NC(CC2=CNC3=C2C(F)=CC=C3)=C(O)N1CC(O)=O > C[C@@H](O)[C@@H](N)C1=NC(CC2=CNC3=C2C(F)=CC=C3)=C(O)N1CC(O)=O $$$$ SDF file of DB01675 Methacrylyl-Coenzyme A 53 55 0 0 0 0 999 V2000 -3.5154 -7.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -8.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 -8.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 -7.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -8.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -6.9233 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 -6.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -5.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 -5.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -4.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9956 -4.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -4.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 -3.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 -3.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 -1.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 -1.9636 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7727 -2.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 -1.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 -1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 -1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 0.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 0.8334 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.9382 0.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 0.9197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 2.1388 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.0214 2.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 1.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 2.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1154 2.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 2.7731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4479 3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 3.8531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8216 3.1856 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6466 3.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 2.5182 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5916 1.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3986 1.5620 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 0.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 2.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 1.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 4.6377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 5.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 5.9726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 5.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 6.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 6.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 5.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 4.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 4.4801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 4.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 2 0 0 0 0 35 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 1 0 0 0 0 48 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 44 53 4 0 0 0 0 47 53 4 0 0 0 0 M END > DB01675 > Methacrylyl-Coenzyme A > C25H40N7O17P3S > 835.6081 > 835.1414 > S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylprop-2-enethioate > InChI=1/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1/f/h27-28,38-39,41,43H,26H2 > CC(=C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O > CC(=C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O $$$$ SDF file of DB01676 Trinitrotoluene 21 21 0 0 0 0 0 0 0999 V2000 2.8660 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 M CHG 6 1 -1 2 -1 5 -1 7 1 8 1 9 1 M END > DB01676 > Trinitrotoluene > C7H5N3O6 > 227.1311 > 227.0178 > 2-methyl-1,3,5-trinitrobenzene > InChI=1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 > CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] > CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] $$$$ SDF file of DB01677 Fumarate 8 7 0 0 0 0 999 V2000 0.9463 1.1474 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -1.1474 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7980 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M CHG 2 1 -1 7 -1 M END > DB01677 > Fumarate > C4H4O4 > 116.0722 > 116.011 > but-2-enedioic acid > InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/f/h5,7H > C(=CC(=O)O)C(=O)O > C(=C\C(=O)O)/C(=O)O $$$$ SDF file of DB01678 RU84687 43 46 0 0 0 0 999 V2000 -0.6976 3.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 2.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 3.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 1.7719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 1.3594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7141 1.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 2.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 3.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 4.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 5.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 5.4844 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 6.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 4.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 5.8969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 3.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 4.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 5.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 0.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 0.1219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 -0.7031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0284 -1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 -2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 -2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 -1.8654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 -2.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1281 -3.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 -4.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 -4.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 -3.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 -5.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -5.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 -6.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 -6.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -6.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -5.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 -1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1032 -0.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 10 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 16 19 4 0 0 0 0 7 19 4 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 33 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 36 41 4 0 0 0 0 28 42 1 0 0 0 0 23 42 1 0 0 0 0 42 43 2 0 0 0 0 M END > DB01678 > RU84687 > C31H34N3O8P > 607.5907 > 607.2084 > [4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formylphenyl] dihydrogen phosphate > InChI=1/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1/f/h32-33,39-40H > CC(=O)NC(CC1=CC(=C(C=C1)OP(=O)(O)O)C=O)C(=O)NC2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 > CC(=O)N[C@@H](CC1=CC(=C(C=C1)OP(=O)(O)O)C=O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 $$$$ SDF file of DB01679 Propyl Trihydrogen Diphosphate 12 11 0 0 0 0 999 V2000 2.5855 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 -0.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -0.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 -0.5108 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.3690 -1.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -0.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 0.4869 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 0.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 0.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 1.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 M END > DB01679 > Propyl Trihydrogen Diphosphate > C3H10O7P2 > 220.0548 > 219.9902 > phosphono propyl hydrogen phosphate > InChI=1/C3H10O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2-3H2,1H3,(H,7,8)(H2,4,5,6)/f/h4-5,7H > CCCOP(=O)(O)OP(=O)(O)O > CCCOP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB01681 Benzene Hexacarboxylic Acid 24 24 0 0 0 0 999 V2000 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 9 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 13 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 17 21 4 0 0 0 0 4 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB01681 > Benzene Hexacarboxylic Acid > C12H6O12 > 342.1688 > 341.9859 > benzene-1,2,3,4,5,6-hexacarboxylic acid > InChI=1/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/f/h13,15,17,19,21,23H > C1(=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O > C1(=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O $$$$ SDF file of DB01682 6'-Methyl-Thiamin Diphosphate 27 28 0 0 0 0 999 V2000 1.2571 -4.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -2.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 -2.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 -1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -2.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -1.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 -1.0645 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0885 -0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 0.0154 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 1.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 2.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 3.0658 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7150 3.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 2.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4501 3.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 3.5073 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.4286 4.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 2.7004 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0641 3.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 -0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 -3.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 -3.4184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 -3.8600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 11 23 4 0 0 0 0 8 23 4 0 0 0 0 23 24 1 0 0 0 0 6 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 2 27 4 0 0 0 0 M CHG 2 8 1 21 -1 M END > DB01682 > 6'-Methyl-Thiamin Diphosphate > C13H21N4O7P2S+ > 439.341 > 439.0606 > 2-[3-[(4-amino-2,6-dimethylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate > InChI=1/C13H20N4O7P2S/c1-8-11(13(14)16-10(3)15-8)6-17-7-27-12(9(17)2)4-5-23-26(21,22)24-25(18,19)20/h7H,4-6H2,1-3H3,(H4-,14,15,16,18,19,20,21,22)/p+1/fC13H21N4O7P2S/h18-19,21H,14H2/q+1 > CC1=C(C(=NC(=N1)C)N)C[N+]2=CSC(=C2C)CCOP(=O)(O)OP(=O)(O)O > CC1=C(C(=NC(=N1)C)N)C[N+]2=CSC(=C2C)CCOP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB01683 Chymostatin 44 46 0 0 0 0 999 V2000 0.0974 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 -1.6125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0974 -0.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 0.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3315 0.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 2.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7605 3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 4.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 0.8625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8119 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 1.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 2.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 1.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -2.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -3.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5264 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 -5.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 -5.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 -3.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 9 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 25 31 1 0 0 0 0 5 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 37 42 4 0 0 0 0 35 43 1 0 0 0 0 43 44 2 0 0 0 0 M END > DB01683 > Chymostatin > C31H41N7O6 > 607.7005 > 607.3118 > (2S)-2-[[(1S)-1-(2-amino-3,4,5,6-tetrahydropyrimidin-4-yl)-2-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid > InChI=1/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23?,24-,25-,26-/m0/s1/f/h34-38,42H,32H2 > CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O > CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)[C@H](C2CCN=C(N2)N)NC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O $$$$ SDF file of DB01684 1-Hydroxy-1-Thio-Glycerol 7 6 0 0 0 0 999 V2000 -1.7351 -0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -0.0589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3062 -0.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -0.0589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > DB01684 > 1-Hydroxy-1-Thio-Glycerol > C3H8O3S > 124.1588 > 124.0194 > (2R)-3-hydroxysulfanylpropane-1,2-diol > InChI=1/C3H8O3S/c4-1-3(5)2-7-6/h3-6H,1-2H2/t3-/m1/s1 > C(C(CSO)O)O > C([C@H](CSO)O)O $$$$ SDF file of DB01685 4-[5-Pyridin-4-Yl-1h-[1,2,4]Triazol-3-Yl]-Pyridine-2-Carbonitrile 19 21 0 0 0 0 999 V2000 1.3196 -3.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 -3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2155 -2.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 -1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 -1.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 -1.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 -2.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5915 -2.6245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 -0.0157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 0.8093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 0.3968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 1.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2155 3.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5915 3.4181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 2.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 2.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 5 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 M END > DB01685 > 4-[5-Pyridin-4-Yl-1h-[1,2,4]Triazol-3-Yl]-Pyridine-2-Carbonitrile > C13H8N6 > 248.2428 > 248.081 > 4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile > InChI=1/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)/f/h18H > C1=CN=CC=C1C2=NC(=NN2)C3=CC(=NC=C3)C#N > C1=CN=CC=C1C2=NC(=NN2)C3=CC(=NC=C3)C#N $$$$ SDF file of DB01686 N,N-dimethylarginine 32 31 0 1 0 0 0 0 0999 V2000 7.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 32 1 0 0 0 0 2 11 2 0 0 0 0 9 3 1 6 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > DB01686 > N,N-dimethylarginine > C8H18N4O2 > 202.2541 > 202.143 > (2S)-2-amino-5-[(amino-dimethylaminomethylidene)amino]pentanoic acid > InChI=1/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1/f/h13H,10H2/b11-8+ > CN(C)C(=NCCCC(C(=O)O)N)N > CN(C)C(=NCCC[C@@H](C(=O)O)N)N $$$$ SDF file of DB01687 Mannobiose 23 24 0 0 0 0 999 V2000 -0.6523 -2.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -0.7891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6523 -0.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0621 0.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7766 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0621 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -0.7891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4911 -1.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9200 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 0.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4911 1.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3668 1.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7958 0.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7958 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB01687 > Mannobiose > C12H22O11 > 342.2965 > 342.1162 > (2S,3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol > InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12+/m1/s1 > C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O)O)O)O)O)O)O)O $$$$ SDF file of DB01688 P-Cresol 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 2 8 4 0 0 0 0 M END > DB01688 > P-Cresol > C7H8O > 108.1378 > 108.0575 > 4-methylphenol > InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 > CC1=CC=C(C=C1)O > CC1=CC=C(C=C1)O $$$$ SDF file of DB01689 Inhibitor Idd 384 27 28 0 0 0 0 999 V2000 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 12 19 4 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END > DB01689 > Inhibitor Idd 384 > C19H22N2O5S > 390.4534 > 390.1249 > 2-[[2,6-dimethyl-4-[[2-(2-methylphenyl)acetyl]amino]phenyl]sulfonylamino]acetic acid > InChI=1/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)/f/h21,23H > CC1=CC=CC=C1CC(=O)NC2=CC(=C(C(=C2)C)S(=O)(=O)NCC(=O)O)C > CC1=CC=CC=C1CC(=O)NC2=CC(=C(C(=C2)C)S(=O)(=O)NCC(=O)O)C $$$$ SDF file of DB01690 Bis(Adenosine)-5'-Triphosphate 49 54 0 0 0 0 999 V2000 -1.1672 -3.7514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 -2.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -2.5139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 -1.2764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 -1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6663 -1.4340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 -2.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6663 -2.7689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 -2.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 -0.6494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4363 0.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 0.6855 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6663 1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 1.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 2.4263 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.3890 2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 2.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 3.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 3.3824 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 4.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 2.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 3.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 2.9409 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.4296 3.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 2.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 2.3278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 0.9300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4941 0.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 -0.2894 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8217 0.2626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6287 0.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 1.0163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8986 1.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -1.1099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 -1.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 -2.4156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 -2.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -2.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 -3.6884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -2.6265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 -1.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -1.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 -1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 0.4306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3733 0.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 -0.3944 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3733 -0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 31 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 1 0 0 0 0 40 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 36 45 4 0 0 0 0 39 45 4 0 0 0 0 13 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 11 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > DB01690 > Bis(Adenosine)-5'-Triphosphate > C20H27N10O16P3 > 756.4071 > 756.0819 > [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate > InChI=1/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/f/h35,37,39H,21-22H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O $$$$ SDF file of DB01691 Indole Naphthyridinone 28 31 0 0 0 0 999 V2000 -0.3485 0.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 0.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 1.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 2.5418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 3.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7471 2.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4615 2.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 2.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4615 1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7471 1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 -1.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 -0.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4163 -1.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 -1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 -2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 -2.1761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 -0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -1.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 8 13 4 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 4 0 0 0 0 27 28 4 0 0 0 0 18 28 4 0 0 0 0 M END > DB01691 > Indole Naphthyridinone > C22H22N4O2 > 374.4357 > 374.1743 > (E)-N-methyl-N-[(1-methylindol-3-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide > InChI=1/C22H22N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+/f/h24H > CN1C=C(C2=CC=CC=C21)CN(C)C(=O)C=CC3=CC4=C(NC(=O)CC4)N=C3 > CN1C=C(C2=CC=CC=C21)CN(C)C(=O)\C=C\C3=CC4=C(NC(=O)CC4)N=C3 $$$$ SDF file of DB01692 Dithioerythritol 8 7 0 0 0 0 999 V2000 -0.4732 -0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4732 0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > DB01692 > Dithioerythritol > C4H10O2S2 > 154.251 > 154.0122 > (2R,3S)-1,4-bis-sulfanylbutane-2,3-diol > InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+ > C(C(C(CS)O)O)S > C([C@@H]([C@@H](CS)O)O)S $$$$ SDF file of DB01693 Ribavirin Monophosphate 21 22 0 0 0 0 999 V2000 -1.0429 -3.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -3.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 -3.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -2.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 -2.1223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 -1.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -1.0424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 -1.7098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -0.2577 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2490 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 1.0771 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0190 1.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 2.8179 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 3.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 2.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 3.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 0.8222 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6880 1.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -0.0028 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6880 -0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB01693 > Ribavirin Monophosphate > C8H13N4O8P > 324.1846 > 324.0471 > [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/t3-,4-,5-,8-/m1/s1/f/h16-17H,9H2 > C1=NC(=NN1C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N > C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N $$$$ SDF file of DB01694 D-tartaric acid 10 9 0 0 0 0 999 V2000 -0.4732 -0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3785 0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4732 0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB01694 > D-tartaric acid > C4H6O6 > 150.0868 > 150.0164 > (2S,3S)-2,3-dihydroxybutanedioic acid > InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1/f/h7,9H > C(C(C(=O)O)O)(C(=O)O)O > [C@H]([C@@H](C(=O)O)O)(C(=O)O)O $$$$ SDF file of DB01695 N-Hydroxy-4-Phosphono-Butanamide 11 10 0 0 0 0 999 V2000 2.7187 0.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 -0.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 0.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 -0.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 -0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 -0.1281 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -0.8741 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2012 0.6178 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2995 0.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 M CHG 2 9 -1 10 -1 M END > DB01695 > N-Hydroxy-4-Phosphono-Butanamide > C4H10NO5P > 183.0997 > 183.0297 > [4-(hydroxyamino)-4-oxobutyl]phosphonic acid > InChI=1/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)/f/h5,8-9H > C(CC(=O)NO)CP(=O)(O)O > C(CC(=O)NO)CP(=O)(O)O $$$$ SDF file of DB01696 7,9-Dihydro-1h-Purine-2,6,8(3h)-Trione 12 13 0 0 0 0 999 V2000 -1.9591 -0.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 -0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 0.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 1.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 -0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9689 -0.7362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9689 0.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 12 1 0 0 0 0 M END > DB01696 > 7,9-Dihydro-1h-Purine-2,6,8(3h)-Trione > C5H4N4O3 > 168.1103 > 168.0283 > 7,9-dihydro-3H-purine-2,6,8-trione > InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h6-9H > C12=C(NC(=O)N1)NC(=O)NC2=O > C12=C(NC(=O)N1)NC(=O)NC2=O $$$$ SDF file of DB01697 Cellotriose 34 36 0 0 0 0 999 V2000 -1.6269 -1.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 -0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 0.0033 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6269 0.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 1.2408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9125 1.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 1.2408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1980 0.4158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9125 0.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 0.0033 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5165 -0.8217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 0.4158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2309 1.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 1.6533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5165 2.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 2.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 0.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 -0.8217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2309 -1.2342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8184 -0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -2.0592 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5165 -2.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 -2.4717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9454 -3.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 -2.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 -1.2342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3743 -0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 -1.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 1.6533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3414 2.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 1.2408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7704 1.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 0.4158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7704 0.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 5 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 3 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > DB01697 > Cellotriose > C18H32O16 > 504.4371 > 504.169 > (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1 > C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O $$$$ SDF file of DB01698 Rutin 43 47 0 0 0 0 999 V2000 0.1475 3.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 3.1279 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9888 2.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 1.9600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8371 1.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -0.2644 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7530 -0.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 -1.5799 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0289 -1.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 -1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 -1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 -0.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 -1.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0472 -0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 -1.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 -0.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 -1.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 -2.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 -3.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 -1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3557 -3.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 0.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 1.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1016 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 0.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -1.8793 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4964 -2.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 -1.3888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0320 -1.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 -0.5728 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7068 0.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 2.4423 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1481 2.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 3.2638 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9999 3.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 3.6067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4940 4.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 14 21 4 0 0 0 0 21 22 1 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 12 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 24 31 4 0 0 0 0 9 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 7 36 1 0 0 0 0 36 37 1 0 0 0 0 4 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 2 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > DB01698 > Rutin > C27H30O16 > 610.5175 > 610.1534 > 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one > InChI=1/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 > CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O > C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O $$$$ SDF file of DB01699 (4e)-4-Aminohex-4-Enoic Acid 9 8 0 0 0 0 999 V2000 2.2228 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB01699 > (4e)-4-Aminohex-4-Enoic Acid > C6H11NO2 > 129.157 > 129.079 > (E)-4-aminohex-4-enoic acid > InChI=1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/b5-2+/f/h8H > CC=C(CCC(=O)O)N > C\C=C(/CCC(=O)O)\N $$$$ SDF file of DB01700 Aicar 22 23 0 0 0 0 999 V2000 -0.9842 -3.2557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 -3.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 -3.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 -2.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -2.0446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 -0.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 -0.1800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3077 0.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 1.1549 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0777 1.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 2.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 2.8956 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 3.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 2.6407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 3.6802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 0.8999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6293 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 0.0749 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6293 -0.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 -1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 -1.6321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 7 21 4 0 0 0 0 4 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > DB01700 > Aicar > C9H15N4O8P > 338.2112 > 338.0628 > [(2R,3S,4R,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2 > C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N > C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N $$$$ SDF file of DB01701 1,2-Dichloro-Propane 5 4 0 0 0 0 999 V2000 -0.1247 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -0.0540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0602 0.2160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.2160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > DB01701 > 1,2-Dichloro-Propane > C3H6Cl2 > 112.9857 > 111.9847 > (2R)-1,2-dichloropropane > InChI=1/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m1/s1 > CC(CCl)Cl > C[C@H](CCl)Cl $$$$ SDF file of DB01702 2-(3,4-Dihydroxyphenyl)Acetic Acid 12 12 0 0 0 0 999 V2000 1.3099 -1.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 1.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 5 12 4 0 0 0 0 M END > DB01702 > 2-(3,4-Dihydroxyphenyl)Acetic Acid > C8H8O4 > 168.1467 > 168.0423 > 2-(3,4-dihydroxyphenyl)acetic acid > InChI=1/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H > C1=CC(=C(C=C1CC(=O)O)O)O > C1=CC(=C(C=C1CC(=O)O)O)O $$$$ SDF file of DB01703 N-(2-Ferrocenylethyl)Maleimide 20 30 0 0 0 0 999 V2000 1.8949 -0.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 -0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 0.4568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5626 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 0.1940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6115 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 -1.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 -0.7595 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 -1.5884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3114 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 -0.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 M END > DB01703 > N-(2-Ferrocenylethyl)Maleimide > C16H15FeNO2-6 > 309.1408 > 309.0452 > 1-[2-(1-cyclopenta-2,4-dienyl)ethyl]pyrrole-2,5-dione; cyclopentane; iron > InChI=1/C11H10NO2.C5H5.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-6H,7-8H2;1-5H;/q-1;-5; > [CH-]1[CH-][CH-][CH-][CH-]1.C1=C[C-](C=C1)CCN2C(=O)C=CC2=O.[Fe] > [CH-]1[CH-][CH-][CH-][CH-]1.C1=C[C-](C=C1)CCN2C(=O)C=CC2=O.[Fe] $$$$ SDF file of DB01704 2,4-Dihydroxy-Trans Cinnamic Acid 13 13 0 0 0 0 999 V2000 -0.1099 -2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 -1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 -1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 2.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 0.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 12 13 1 0 0 0 0 M END > DB01704 > 2,4-Dihydroxy-Trans Cinnamic Acid > C9H7O4- > 179.1495 > 179.0344 > (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate > InChI=1/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+/fC9H7O4/q-1 > C1=CC(=C(C=C1O)O)C=CC(=O)[O-] > C1=CC(=C(C=C1O)O)\C=C\C(=O)[O-] $$$$ SDF file of DB01705 Bis(5-Amidino-Benzimidazolyl)Methane 25 28 0 0 0 0 999 V2000 3.4634 -2.7606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 -1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 -1.5231 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7489 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7489 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 -0.4432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 -1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7746 -1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 -0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8515 0.3575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 0.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 1.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 2.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 1.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 0.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -0.3099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 2.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 3.3846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 3.3846 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5354 -1.7780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 -1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 4 0 0 0 0 11 19 4 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 9 23 4 0 0 0 0 23 24 4 0 0 0 0 7 24 4 0 0 0 0 24 25 4 0 0 0 0 4 25 4 0 0 0 0 M CHG 2 3 1 22 1 M END > DB01705 > Bis(5-Amidino-Benzimidazolyl)Methane > C17H19N8+3 > 335.3864 > 335.1733 > [amino-[2-[[6-(amino-azaniumylidenemethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-1-ium-5-yl]methylidene]azanium > InChI=1/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+3/fC17H19N8/h22,24-25H,18-21H2/q+3 > C1=CC2=C(C=C1C(=[NH2+])N)NC(=[NH+]2)CC3=NC4=C(N3)C=C(C=C4)C(=[NH2+])N > C1=CC2=C(C=C1C(=[NH2+])N)NC(=[NH+]2)CC3=NC4=C(N3)C=C(C=C4)C(=[NH2+])N $$$$ SDF file of DB01706 2-Bromo-6-Chloro-Purine 11 12 0 0 0 0 999 V2000 0.3230 -1.5750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 0.9000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 7 11 4 0 0 0 0 M END > DB01706 > 2-Bromo-6-Chloro-Purine > C5H2BrClN4 > 233.4532 > 231.9151 > 2-bromo-6-chloro-7H-purine > InChI=1/C5H2BrClN4/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H,8,9,10,11)/f/h8H > C1=NC2=C(N1)C(=NC(=N2)Br)Cl > C1=NC2=C(N1)C(=NC(=N2)Br)Cl $$$$ SDF file of DB01707 L-Alfa-Lysophosphatidylcholine, Lauroyl 29 28 0 0 0 0 999 V2000 8.7215 0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0070 -0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2925 0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1491 -0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5768 0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -0.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 0.2845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 -0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 0.2845 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2811 1.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 -0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7101 0.2845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 -0.1280 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.0120 -0.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 0.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 -0.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8535 -0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5679 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2824 -0.1280 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.6949 -0.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8699 0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9969 0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M CHG 1 26 1 M END > DB01707 > L-Alfa-Lysophosphatidylcholine, Lauroyl > C12H24O2 > 200.3178 > 200.1776 > dodecanoic acid > InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/f/h13H > CCCCCCCCCCCC(=O)O > CCCCCCCCCCCC(=O)O $$$$ SDF file of DB01708 3-Beta-Hydroxy-5-Androsten-17-One 21 24 0 0 0 0 999 V2000 1.1883 1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.9131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5326 1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5326 -0.3244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5326 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -1.1494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0398 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -0.3244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8964 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0317 -0.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 1.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB01708 > 3-Beta-Hydroxy-5-Androsten-17-One > C19H28O2 > 288.4244 > 288.2089 > (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one > InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 > CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C > C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C $$$$ SDF file of DB01709 2-Phosphoglyceric Acid 11 10 0 0 0 0 999 V2000 -0.8947 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3355 -0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 -0.1639 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 0.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 -0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB01709 > 2-Phosphoglyceric Acid > C3H7O7P > 186.0572 > 185.9929 > 3-hydroxy-2-phosphonooxypropanoic acid > InChI=1/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H > C(C(C(=O)O)OP(=O)(O)O)O > C(C(C(=O)O)OP(=O)(O)O)O $$$$ SDF file of DB01710 Porphyrin Fe(Iii) 25 32 0 0 0 0 999 V2000 2.0625 1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 1.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6432 1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 0.6735 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5821 0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 -0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8854 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 -2.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 -1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7885 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 -1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 -0.5862 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0313 -0.0262 0.0000 Fe 0 1 3 0 0 0 0 0 0 0 0 0 0.7382 0.6474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 -0.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 -0.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 1 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 9 23 4 0 0 0 0 12 23 4 0 0 0 0 7 24 1 0 0 0 0 24 25 2 0 0 0 0 5 25 1 0 0 0 0 M CHG 3 6 1 18 1 19 3 M END > DB01710 > Porphyrin Fe(Iii) > C20H12FeN4+3 > 364.1811 > 364.0411 > 2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,1,2,23-pentakis(ylium) > InChI=1/C20H12N4.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-2;+5/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-; > C1=CC2=CC3=NC(=CC4=CC=C([N-]4)C=C5C=CC(=N5)C=C1[N-]2)C=C3.[Fe+5] > C1=CC2=CC3=NC(=CC4=CC=C([N-]4)C=C5C=CC(=N5)C=C1[N-]2)C=C3.[Fe+5] $$$$ SDF file of DB01711 2,3,4,5,6-Pentafluorobenzyl Alcohol 13 13 0 0 0 0 999 V2000 -0.6595 -1.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.6663 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 0.9837 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.8087 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.9837 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -0.6663 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 3 12 4 0 0 0 0 12 13 1 0 0 0 0 M END > DB01711 > 2,3,4,5,6-Pentafluorobenzyl Alcohol > C7H3F5O > 198.0901 > 198.0104 > (2,3,4,5,6-pentafluorophenyl)methanol > InChI=1/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2 > C(C1=C(C(=C(C(=C1F)F)F)F)F)O > C(C1=C(C(=C(C(=C1F)F)F)F)F)O $$$$ SDF file of DB01712 (3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Phenylalanine Ethyl Ester 32 34 0 0 0 0 999 V2000 0.1786 2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 2.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 1.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.4898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9648 0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 2.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 3.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 2.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -1.5727 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2503 -1.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -2.8102 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -3.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -2.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.9852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.5727 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 -0.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 -0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 31 32 4 0 0 0 0 26 32 4 0 0 0 0 M END > DB01712 > (3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Phenylalanine Ethyl Ester > C23H28N2O5S2 > 476.6088 > 476.144 > ethyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate > InChI=1/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20u,21-/m0/s1/f/h24H > CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2CSCCN2S(=O)(=O)C3=CC=C(C=C3)C > CCOC(=O)C(CC1=CC=CC=C1)NC(=O)[C@@H]2CSCCN2S(=O)(=O)C3=CC=C(C=C3)C $$$$ SDF file of DB01713 Udp-Alpha-D-Xylopyranose 34 36 0 0 0 0 999 V2000 -3.6235 -0.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 -1.0038 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3265 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7744 -2.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 -2.2300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4154 -2.8431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 -2.6716 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.4369 -3.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 -2.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 -1.7154 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.2381 -1.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 -1.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 -0.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 -0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 0.4669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1959 0.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 1.5468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4113 1.8018 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1564 2.5864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 1.1343 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8986 1.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 2.0318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 1.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 2.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 3.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 3.3372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 2.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 3.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 -1.4454 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9055 -1.2739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 -0.8323 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0096 -0.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > DB01713 > Udp-Alpha-D-Xylopyranose > C14H22N2O16P2 > 536.2758 > 536.0445 > [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl] hydrogen phosphate > InChI=1/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1/f/h15,24,26H > C1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O > C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O $$$$ SDF file of DB01714 N-Methyl-Lysine 11 10 0 0 0 0 999 V2000 3.1826 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 -0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1042 1.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB01714 > N-Methyl-Lysine > C7H16N2O2 > 160.2141 > 160.1212 > (2S)-2-amino-6-methylaminohexanoic acid > InChI=1/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1/f/h10H > CNCCCCC(C(=O)O)N > CNCCCC[C@@H](C(=O)O)N $$$$ SDF file of DB01715 7,8-Diamino-Nonanoic Acid 13 12 0 0 0 0 999 V2000 -2.2873 -1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 -0.4363 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0795 -0.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 0.0211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7063 0.8444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2275 0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 -0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 -0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6245 0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 1.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 -0.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB01715 > 7,8-Diamino-Nonanoic Acid > C9H20N2O2 > 188.2673 > 188.1525 > (7R,8S)-7,8-diaminononanoic acid > InChI=1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1/f/h12H > CC(C(CCCCCC(=O)O)N)N > C[C@@H]([C@@H](CCCCCC(=O)O)N)N $$$$ SDF file of DB01716 2-Propenyl-N-Acetyl-Neuramic Acid 23 23 0 0 0 0 999 V2000 -0.5800 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 -2.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 -2.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -1.6532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.8282 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2614 -0.4157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9759 -0.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 0.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 0.8218 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3032 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 2.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 0.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 -0.4157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8820 -0.8282 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8820 -1.6532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 -0.4157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5964 0.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 -0.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 2.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5952 1.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END > DB01716 > 2-Propenyl-N-Acetyl-Neuramic Acid > C14H23NO8 > 333.3343 > 333.1424 > (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-prop-2-enyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > InChI=1/C14H23NO8/c1-3-4-14(13(21)22)5-8(18)10(15-7(2)17)12(23-14)11(20)9(19)6-16/h3,8-12,16,18-20H,1,4-6H2,2H3,(H,15,17)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1/f/h15,21H > CC(=O)NC1C(CC(OC1C(C(CO)O)O)(CC=C)C(=O)O)O > CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(CC=C)C(=O)O)O $$$$ SDF file of DB01717 Bis(Adenosine)-5'-Pentaphosphate 57 62 0 0 0 0 999 V2000 -0.2109 -4.5701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 -3.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 -3.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -2.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 -2.1806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 -2.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 -2.2589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2878 -2.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 -3.6002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 -3.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 -1.4359 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5763 -0.7692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -0.0990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0635 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2737 0.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 1.7475 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.8233 2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 1.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 2.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 2.9710 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.0978 3.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 2.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 2.4809 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 2.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 1.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 1.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 0.7604 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.1065 0.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 0.8110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 -0.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -0.3290 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.8362 -0.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 0.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 -0.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 -0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 -1.0959 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2706 -0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 -0.5937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8401 -1.3305 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6825 -1.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 -1.7382 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8309 -2.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 0.1030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 1.2106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 1.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 2.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 3.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 2.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 1.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 1.0405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 -0.3463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4825 0.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 -1.1747 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4656 -1.6661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 37 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 1 0 0 0 0 48 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 44 53 4 0 0 0 0 47 53 4 0 0 0 0 13 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 11 56 1 0 0 0 0 56 57 1 0 0 0 0 M END > DB01717 > Bis(Adenosine)-5'-Pentaphosphate > C20H29N10O22P5 > 916.3669 > 916.0146 > [[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate > InChI=1/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/f/h35,37,39,41,43H,21-22H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O $$$$ SDF file of DB01718 Cetyl-Trimethyl-Ammonium 20 19 0 0 0 0 999 V2000 6.6001 0.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 0.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 0.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 -0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 0.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 -0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 -0.0194 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.2128 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5529 0.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M CHG 1 17 1 M END > DB01718 > Cetyl-Trimethyl-Ammonium > C19H42BrN > 364.4475 > 363.2501 > hexadecyl-trimethylazanium bromide > InChI=1/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1/fC19H42N.Br/h;1h/qm;-1 > CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-] > CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-] $$$$ SDF file of DB01719 Thio-Maltopentaose 56 60 0 0 0 0 999 V2000 -1.2651 0.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 0.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 1.6539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2651 2.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 2.8914 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5506 3.3039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 2.8914 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1639 2.0664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5506 1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 1.6539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8784 0.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 2.0664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5928 2.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 3.3039 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8784 4.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 4.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 0.8289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5928 0.4164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1803 1.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 -0.4086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8784 -0.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 -0.8211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0218 -0.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 0.4164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7362 0.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 0.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 -1.6461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 -2.0586 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8784 -1.6461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2909 -0.9316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -2.0586 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5506 -1.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -2.8836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8784 -3.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 -2.8836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3073 -3.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 -4.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 -3.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -2.8836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2651 -2.0586 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4401 -2.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -1.6461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9795 -0.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -2.0586 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4085 -1.6461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -2.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -3.2961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9795 -4.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -4.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 3.3039 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9795 4.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 2.8914 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4085 3.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 2.0664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4085 1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 29 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 40 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 5 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 3 55 1 0 0 0 0 55 56 1 0 0 0 0 M END > DB01719 > Thio-Maltopentaose > C30H52O23S3 > 876.9151 > 876.2062 > (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23)39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1 > C(C1C(C(C(C(O1)SC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)SC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)S)CO)CO)CO)CO)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)S[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)S)CO)CO)CO)CO)O)O)O)O $$$$ SDF file of DB01720 (2z)-2-(Benzoylamino)-3-[4-(2-Bromophenoxy)Phenyl]-2-Propenoic Acid 44 46 0 0 0 0 0 0 0999 V2000 2.8660 -1.3100 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 17 2 0 0 0 0 4 24 1 0 0 0 0 4 44 1 0 0 0 0 5 24 2 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 34 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 27 28 2 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > DB01720 > (2z)-2-(Benzoylamino)-3-[4-(2-Bromophenoxy)Phenyl]-2-Propenoic Acid > C22H16BrNO4 > 438.2707 > 437.0263 > (Z)-2-(benzoylamino)-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid > InChI=1/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14-/f/h24,26H > C1=CC=C(C=C1)C(=O)NC(=CC2=CC=C(C=C2)OC3=CC=CC=C3Br)C(=O)O > C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3Br)/C(=O)O $$$$ SDF file of DB01721 Analogue of Indinavir Drug 49 54 0 0 0 0 999 V2000 -0.3218 0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 1.3180 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1072 0.9055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1072 0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -0.3320 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3218 0.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 -1.5695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 -1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 -2.3945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 -2.3945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3927 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 -2.3945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -3.6320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 -4.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 -3.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 -4.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 -4.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 -2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 -1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 -1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 -1.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8782 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 -2.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 -2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 -2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 0.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 2.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 2.5555 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2898 2.2200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4613 1.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8418 2.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 3.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 4.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1322 4.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 4.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 3.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 3.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 2.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 2.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 3.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 3.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 3.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 2.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 29 4 0 0 0 0 29 30 4 0 0 0 0 22 30 4 0 0 0 0 3 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 34 43 1 0 0 0 0 38 43 4 0 0 0 0 2 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 44 49 4 0 0 0 0 M END > DB01721 > Analogue of Indinavir Drug > C39H50N4O6 > 670.8375 > 670.373 > (2S)-4-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2S,4S,5S)-2-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-5-phenylhexyl]piperazine-2-carboxamide > InChI=1/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/t25-,29+,31+,32+,33-,36+/m1/s1/f/h40-41H > CC(C1=CC=CC=C1)C(CC(CN2CCN(CC2C(=O)NC(C)(C)C)CC3=CC4=C(C=C3)OCO4)O)C(=O)NC5C(CC6=CC=CC=C56)O > C[C@H](C1=CC=CC=C1)[C@H](C[C@@H](CN2CCN(C[C@H]2C(=O)NC(C)(C)C)CC3=CC4=C(C=C3)OCO4)O)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O $$$$ SDF file of DB01722 Ethylbenzene 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 M END > DB01722 > Ethylbenzene > C8H10 > 106.165 > 106.0783 > ethylbenzene > InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 > CCC1=CC=CC=C1 > CCC1=CC=CC=C1 $$$$ SDF file of DB01723 {3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid 50 53 0 0 0 0 999 V2000 3.9361 -0.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 -0.0489 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7927 0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -0.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 1.1886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 2.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 2.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 2.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 1.6011 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3637 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 1.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 1.1886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7797 1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2086 1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2086 2.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9231 2.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 2.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3521 2.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3521 3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3521 1.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0665 1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9231 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7797 -0.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7797 -0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -1.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -2.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9032 -2.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -3.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -0.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 -0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 -2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 -2.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 -2.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 -3.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 -3.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 -2.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 -3.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 4 0 0 0 0 18 27 4 0 0 0 0 15 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 32 38 4 0 0 0 0 28 38 4 0 0 0 0 3 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 41 44 4 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 4 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 4 0 0 0 0 39 50 4 0 0 0 0 M END > DB01723 > {3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid > C38H47NO11 > 693.7799 > 693.3149 > 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid > InChI=1/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29-,30+/m0/s1/f/h40H > CCC(C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCCC2C(=O)OC(CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)O > CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)O $$$$ SDF file of DB01724 Reduced Threonine 7 6 0 0 0 0 999 V2000 -0.6124 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1021 1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > DB01724 > Reduced Threonine > C4H11NO2 > 105.1356 > 105.079 > 2-aminobutane-1,3-diol > InChI=1/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3 > CC(O)C(N)CO > C[C@H](O)[C@H](N)CO $$$$ SDF file of DB01725 CRA_7806 25 28 0 0 0 0 999 V2000 3.5819 -0.9629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 -0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 0.2746 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8674 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 1.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 1.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 0.0196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 -0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 1.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 1.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -0.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -0.7419 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3061 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5436 -1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 M CHG 2 3 1 19 -1 M END > DB01725 > CRA_7806 > C20H17N4O+ > 329.3752 > 329.1402 > 2-[5-(amino-azaniumylidenemethyl)-2H-benzimidazol-1-ium-2-yl]-6-phenylphenolate > InChI=1/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,20,25H,(H3,21,22)/p+1/fC20H17N4O/h25h,23H,21-22H2/q+1 > C1=CC=C(C=C1)C2=C(C(=CC=C2)C3[NH+]=C4C=CC(=CC4=N3)C(=[NH2+])N)[O-] > C1=CC=C(C=C1)C2=C(C(=CC=C2)C3[NH+]=C4C=CC(=CC4=N3)C(=[NH2+])N)[O-] $$$$ SDF file of DB01726 2-Aminophenol 8 8 0 0 0 0 999 V2000 0.1786 -1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 M END > DB01726 > 2-Aminophenol > C6H7NO > 109.1259 > 109.0528 > 2-aminophenol > InChI=1/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 > C1=CC=C(C(=C1)N)O > C1=CC=C(C(=C1)N)O $$$$ SDF file of DB01727 Isocitric Acid 13 12 0 0 0 0 999 V2000 -0.6595 -1.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -0.5712 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0550 -0.1587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7694 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 1.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 1.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB01727 > Isocitric Acid > C6H8O7 > 192.1235 > 192.027 > 1-hydroxypropane-1,2,3-tricarboxylic acid > InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/f/h7,10,12H > C(C(C(C(=O)O)O)C(=O)O)C(=O)O > C(C(C(C(=O)O)O)C(=O)O)C(=O)O $$$$ SDF file of DB01728 3-[Aminoethylphosphoryl]-[1,2-Di-Palmitoyl]-Sn-Glycerol 47 46 0 0 0 0 999 V2000 12.6254 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9042 -0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1966 -0.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4755 -0.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7679 -0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0467 -0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3391 -0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6180 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 -0.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1892 -0.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7605 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 -0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 -0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -1.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 -0.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 -0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -0.3209 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2197 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 1.7531 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.7386 1.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 1.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 2.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 2.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 4.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 -0.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 -0.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 -0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0908 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 -0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2408 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9483 -0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6695 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3771 -0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0983 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8058 -0.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5270 -0.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2346 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9558 -0.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6633 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3845 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 20 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 M END > DB01728 > 3-[Aminoethylphosphoryl]-[1,2-Di-Palmitoyl]-Sn-Glycerol > C37H74NO8P > 691.9591 > 691.5152 > [(2R)-1-(2-aminoethoxy-hydroxyphosphoryl)oxy-3-hexadecanoyloxypropan-2-yl] hexadecanoate > InChI=1/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1/f/h41H > CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC > CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC $$$$ SDF file of DB01729 (1s,3s,4s)-1,3,4-Triphospho-Myo-Inositol 39 39 0 1 0 0 0 0 0999 V2000 6.8671 2.3450 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1550 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -0.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 0.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5380 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 3.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 -2.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 16 2 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 18 2 0 0 0 0 19 4 1 1 0 0 0 20 5 1 6 0 0 0 21 6 1 1 0 0 0 22 7 1 1 0 0 0 7 31 1 0 0 0 0 23 8 1 1 0 0 0 8 32 1 0 0 0 0 24 9 1 6 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 M END > DB01729 > (1s,3s,4s)-1,3,4-Triphospho-Myo-Inositol > C6H15O15P3 > 420.0956 > 419.9624 > [(1S,2S,3S,4R,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate > InChI=1/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1/f/h10-11,13-14,16-17H > C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O > [C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O $$$$ SDF file of DB01730 9-(4-Hydroxy-3-(Hydroxymethyl)but-1-Yl)Guanine 18 19 0 0 0 0 999 V2000 2.2519 -0.2905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -0.2905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 -0.4481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 0.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 0.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 1.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 1.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 2.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 2.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 3.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 -1.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -1.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -2.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -1.5280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 4 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 2 18 1 0 0 0 0 M END > DB01730 > 9-(4-Hydroxy-3-(Hydroxymethyl)but-1-Yl)Guanine > C10H15N5O3 > 253.2578 > 253.1175 > 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one > InChI=1/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)/f/h13H,11H2 > C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N > C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N $$$$ SDF file of DB01731 (S)-Wiskostatin 22 24 0 0 0 0 999 V2000 -0.9907 2.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1837 2.9028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 3.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 2.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 1.5051 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6936 1.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 0.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 0.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3741 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8031 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8031 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 -1.3851 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3741 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 -1.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5665 -2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -2.8211 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0515 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 -0.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 -0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 9 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 8 22 4 0 0 0 0 16 22 4 0 0 0 0 M END > DB01731 > (S)-Wiskostatin > C17H18Br2N2O > 426.1456 > 423.9786 > (2S)-1-(3,6-dibromocarbazol-9-yl)-3-dimethylaminopropan-2-ol > InChI=1/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1 > CN(C)CC(CN1C2=C(C=C(C=C2)Br)C3=C1C=CC(=C3)Br)O > CN(C)C[C@@H](CN1C2=C(C=C(C=C2)Br)C3=C1C=CC(=C3)Br)O $$$$ SDF file of DB01732 (4r,5s, 6s, 7r)-1,3-Dibenzyl-4,7-Bis(Phenoxymethyl)-5,6-Dihydroxy-1,3 Diazepan-2-One 40 44 0 0 0 0 999 V2000 2.3342 -0.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 -0.2787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3150 0.5312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9233 1.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 0.8776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7865 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 2.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 3.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5742 4.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 4.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 4.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1888 0.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 1.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 2.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8162 2.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 -0.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 -0.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -0.9613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 -1.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 -1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 -1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 -2.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 -0.9319 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3531 -1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -3.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -3.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -4.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 -4.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 -3.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 -3.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 24 32 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 35 40 4 0 0 0 0 M END > DB01732 > (4r,5s, 6s, 7r)-1,3-Dibenzyl-4,7-Bis(Phenoxymethyl)-5,6-Dihydroxy-1,3 Diazepan-2-One > C33H34N2O5 > 538.6335 > 538.2468 > (4R,5S,6S,7R)-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-bis(phenylmethyl)-1,3-diazepan-2-one > InChI=1/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m1/s1 > C1=CC=C(C=C1)CN2C(C(C(C(N(C2=O)CC3=CC=CC=C3)COC4=CC=CC=C4)O)O)COC5=CC=CC=C5 > C1=CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=CC=C3)COC4=CC=CC=C4)O)O)COC5=CC=CC=C5 $$$$ SDF file of DB01733 L-Phospholactate 10 9 0 0 0 0 999 V2000 0.3218 0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 0.1311 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2460 -0.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 -0.0328 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -0.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -1.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB01733 > L-Phospholactate > C3H7O6P > 170.0578 > 169.998 > (2S)-2-phosphonooxypropanoic acid > InChI=1/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m0/s1/f/h4,6-7H > CC(C(=O)O)OP(=O)(O)O > C[C@@H](C(=O)O)OP(=O)(O)O $$$$ SDF file of DB01734 3-(Oxalyl-Amino)-Naphthalene-2-Carboxylic Acid 19 20 0 0 0 0 999 V2000 2.4066 1.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 2.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 1.6283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 0.3908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 -0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 0.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 -0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 0.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 -0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -0.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -2.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 7 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > DB01734 > 3-(Oxalyl-Amino)-Naphthalene-2-Carboxylic Acid > C13H9NO5 > 259.2143 > 259.0481 > 3-(oxaloamino)naphthalene-2-carboxylic acid > InChI=1/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)/f/h14,16,18H > C1=CC=C2C=C(C(=CC2=C1)C(=O)O)NC(=O)C(=O)O > C1=CC=C2C=C(C(=CC2=C1)C(=O)O)NC(=O)C(=O)O $$$$ SDF file of DB01735 3-Chloroalaninate 7 6 0 0 0 0 999 V2000 0.1021 1.0018 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.1768 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M CHG 2 1 1 6 -1 M END > DB01735 > 3-Chloroalaninate > C3H6ClNO2 > 123.5382 > 123.0087 > (2S)-2-azaniumyl-3-chloropropanoate > InChI=1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1/f/h5H > C(C(C(=O)[O-])[NH3+])Cl > C([C@H](C(=O)[O-])[NH3+])Cl $$$$ SDF file of DB01736 [3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium 21 20 0 0 0 0 999 V2000 6.6579 0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9578 -0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2298 0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 -0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 -0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 -0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1548 -1.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 0.1316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 -0.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 0.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7671 0.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1551 -0.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3791 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4951 0.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > DB01736 > [3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium > C17H37N2O2+ > 301.4879 > 301.2855 > 3-(dodecanoylamino)propyl-hydroxy-dimethylazanium > InChI=1/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h21H,4-16H2,1-3H3/p+1/fC17H37N2O2/h18H/q+1 > CCCCCCCCCCCC(=O)NCCC[N+](C)(C)O > CCCCCCCCCCCC(=O)NCCC[N+](C)(C)O $$$$ SDF file of DB01737 Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester 30 31 0 0 0 0 999 V2000 1.0717 2.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.9488 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0717 1.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 3.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 3.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 3.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 3.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 3.4238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 4.6613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.1238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.5263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.3513 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 -2.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 -2.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -3.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -3.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -4.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -4.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -5.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -4.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 24 30 4 0 0 0 0 M END > DB01737 > Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester > C20H24N4O5S > 432.4934 > 432.1467 > methyl (2S)-3-(3-carbamimidoylphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoate > InChI=1/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1/f/h21,24H,22H2/b21-19- > CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)NC(CC2=CC=CC(=C2)C(=N)N)C(=O)OC > CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N[C@@H](CC2=CC=CC(=C2)C(=N)N)C(=O)OC $$$$ SDF file of DB01738 O-Phosphoethanolamine 10 9 0 0 0 0 999 V2000 1.1070 0.8371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.0270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5747 -0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 0.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 0.0270 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 -0.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > DB01738 > O-Phosphoethanolamine > C2H8NO4P > 141.063 > 141.0191 > 2-aminoethyl dihydrogen phosphate > InChI=1/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H > C(COP(=O)(O)O)N > C(COP(=O)(O)O)N $$$$ SDF file of DB01739 Allo-Isoleucine 9 8 0 0 0 0 999 V2000 1.9032 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 0.0364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5783 0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2734 -0.2914 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3680 -1.1110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 1.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 -0.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB01739 > Allo-Isoleucine > C6H13NO2 > 131.1729 > 131.0946 > 2-amino-3-methylpentanoic acid > InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h8H > CCC(C)C(N)C(O)=O > CC[C@@H](C)[C@H](N)C(O)=O $$$$ SDF file of DB01740 2-Amino-4-Butyl-5-Propylselenazole 13 13 0 0 0 0 999 V2000 -2.9528 -0.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 -0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1094 -0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -0.9787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 -0.3157 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 0.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 1.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 1.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -1.7841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > DB01740 > 2-Amino-4-Butyl-5-Propylselenazole > C10H18N2Se > 245.2233 > 246.0635 > 4-butyl-5-propyl-1,3-selenazol-2-amine > InChI=1/C10H18N2Se/c1-3-5-7-8-9(6-4-2)13-10(11)12-8/h3-7H2,1-2H3,(H2,11,12)/f/h11H2 > CCCCC1=C([Se]C(=N1)N)CCC > CCCCC1=C([Se]C(=N1)N)CCC $$$$ SDF file of DB01741 CRA_17693 34 37 0 0 0 0 999 V2000 4.2530 -1.5861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 -0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 -0.3486 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5385 -0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 0.7314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 -0.6035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 -0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -1.3650 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6350 -1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8725 -2.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -2.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -2.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 -2.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 -2.0795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 1.4929 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2225 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 2.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 2.9218 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2225 3.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8725 0.7784 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8725 2.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 25 26 1 0 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M CHG 4 3 1 19 -1 30 -1 33 -1 M END > DB01741 > CRA_17693 > C24H18FN4O5- > 461.4219 > 461.1261 > (2R)-2-[3-[5-(amino-azaniumylidenemethyl)-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate > InChI=1/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,23,32H,10H2,(H3,26,27)(H,30,31)(H,33,34)/p-1/t14-,23u/m1/s1/fC24H18FN4O5/h32h,28H,26-27H2/q-1 > C1=CC=C(C(=C1)C2=CC(=CC(=C2[O-])C3[NH+]=C4C=CC(=CC4=N3)C(=[NH2+])N)C(CC(=O)[O-])C(=O)[O-])F > C1=CC=C(C(=C1)C2=CC(=CC(=C2[O-])C3[NH+]=C4C=CC(=CC4=N3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=O)[O-])F $$$$ SDF file of DB01742 (3r)-1-Acetyl-3-Methylpiperidine 10 10 0 0 0 0 999 V2000 0.5001 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.9488 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2146 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.2888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB01742 > (3r)-1-Acetyl-3-Methylpiperidine > C8H15NO > 141.2108 > 141.1154 > 1-[(3R)-3-methylpiperidin-1-yl]ethanone > InChI=1/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1 > CC1CCCN(C1)C(=O)C > C[C@@H]1CCCN(C1)C(=O)C $$$$ SDF file of DB01743 Pyoverdine-Chromophore 94 97 0 0 0 0 999 V2000 0.1947 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 -8.6575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4527 -9.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -7.8717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0250 -8.0264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 -7.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 -8.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 -7.4059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9753 -6.7231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 -6.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -5.0948 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7239 -4.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 -5.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2162 -4.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8319 -5.4532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7099 -6.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5795 -5.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2325 -5.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 -4.4162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 -3.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 -3.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 -3.7984 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2034 -3.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 -4.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -5.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 -5.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -6.7193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 -7.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 -7.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 -2.9680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -2.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 -2.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 -1.7305 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9936 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7076 -1.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 -1.7038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -2.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 -1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5687 -1.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 -1.3339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 -0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -0.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 -0.1043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8739 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 -1.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1687 0.7201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 1.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 0.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 1.9420 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1818 2.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 3.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 3.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 4.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 4.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 4.4505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 5.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 2.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 3.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3381 3.5917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0250 3.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8248 3.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 4.4043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 4.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6546 4.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 5.6650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3550 6.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 6.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 7.3073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7979 6.8871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7979 6.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5256 5.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5344 4.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2517 4.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1944 3.5453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9534 4.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6401 4.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9607 5.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2352 6.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2305 6.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 7.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 8.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 8.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9479 8.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2439 9.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9618 9.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9687 10.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2577 10.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6866 10.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1504 -7.9626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9480 -7.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 -8.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 4 29 1 0 0 0 0 29 30 2 0 0 0 0 23 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 34 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 51 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 68 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 4 0 0 0 0 75 76 4 0 0 0 0 76 77 1 0 0 0 0 76 78 4 0 0 0 0 78 79 1 0 0 0 0 78 80 4 0 0 0 0 80 81 4 0 0 0 0 74 81 4 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 72 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 2 0 0 0 0 8 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 M END > DB01743 > Pyoverdine-Chromophore > C55H85N17O22 > 1336.3641 > 1335.6055 > 4-[[1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-(formyl-hydroxyamino)-1-[[(3S,6S,9S,12S)-9-[3-(formyl-hydroxyamino)propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-4-oxobutanoic acid > InChI=1/C55H85N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-45,58,73-74,77-80,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/t27-,28-,30+,31+,32+,33+,35-,36-,37u,43+,44+,45u/m1/s1/f/h59,61-69,82H,56-57H2 > CC(C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN(C=O)O)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C2CCNC3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(=O)O)O)O)C(C)O)O > C[C@H]([C@H]1C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N1)CCCN(C=O)O)NC(=O)[C@H](CCCN(C=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)C2CCNC3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(=O)O)O)O)[C@@H](C)O)O $$$$ SDF file of DB01744 Camphor 11 12 0 0 0 0 999 V2000 0.3240 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 -0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 -1.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 -0.4733 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0398 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 0.0336 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2375 0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 1.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 0.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 11 1 0 0 0 0 M END > DB01744 > Camphor > C10H16O > 152.2334 > 152.1201 > 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one > InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3 > CC1(C2CCC1(C(=O)C2)C)C > CC1(C2CCC1(C(=O)C2)C)C $$$$ SDF file of DB01745 N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)Isopipecolinic Acid Methyl Ester 37 40 0 0 0 0 999 V2000 0.8412 -4.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -3.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 -3.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 -3.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 -2.6088 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5254 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 -1.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 -0.9460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -1.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 -2.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 -0.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 0.5982 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3756 0.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5479 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 -1.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6714 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 -0.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 -0.0802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 -1.6168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 1.4577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 1.9210 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 1.2082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 2.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 2.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 2.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 3.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7466 2.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7099 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 1.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 2.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5779 1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 36 37 4 0 0 0 0 28 37 4 0 0 0 0 M END > DB01745 > N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)Isopipecolinic Acid Methyl Ester > C27H30N4O5S > 522.6159 > 522.1937 > methyl 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-4-carboxylate > InChI=1/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)/t24-/m0/s1/f/h28H,29H2/b28-25- > COC(=O)C1CCN(CC1)C(=O)C(CC2=CC=CC(=C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3 > COC(=O)C1CCN(CC1)C(=O)[C@H](CC2=CC=CC(=C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3 $$$$ SDF file of DB01746 D-Leucine 9 8 0 0 0 0 999 V2000 0.9989 1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -0.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 -0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 0.0546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4206 0.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 -1.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 -0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB01746 > D-Leucine > C6H13NO2 > 131.1729 > 131.0946 > (2R)-2-amino-4-methylpentanoic acid > InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H > CC(C)CC(C(=O)O)N > CC(C)C[C@H](C(=O)O)N $$$$ SDF file of DB01747 Coprogen 55 60 0 0 0 0 999 V2000 -3.4398 -3.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1721 -2.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 -3.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 -2.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1334 -1.2471 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3594 -1.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 -1.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 -1.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 -1.1657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 0.1695 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 -0.7028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 -1.4303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 -1.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8479 -0.2790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5781 -0.7061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8900 -0.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 0.6018 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5595 1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 1.8651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 0.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1811 2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 1.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 2.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0281 2.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 2.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1487 0.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3444 -0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1904 -0.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 1.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 1.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 -0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 0.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1644 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 -0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9206 0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 1.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9213 0.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 0.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 -0.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 -0.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 -0.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 11 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 11 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 5 35 1 0 0 0 0 35 36 2 0 0 0 0 21 37 1 0 0 0 0 37 38 1 0 0 0 0 17 38 1 0 0 0 0 38 39 2 0 0 0 0 13 40 1 0 0 0 0 40 41 2 0 0 0 0 11 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 11 48 1 0 0 0 0 48 49 2 0 0 0 0 9 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > DB01747 > Coprogen > C35H53FeN6O13 > 821.6727 > 821.302 > [(Z)-5-[3-[5-[3-[[(Z)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-acetamido-5-[[(Z)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate; iron(+3) cation > InChI=1/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20-,24-21+,25-22-;/f/h36-38H; > CC(=CC(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C(=O)C=C(C)CCOC(=O)C(CCCN(C(=O)C=C(C)CCO)[O-])NC(=O)C)[O-])[O-])CCO.[Fe+3] > C/C(=C/C(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C(=O)\C=C(\C)/CCOC(=O)C(CCCN(C(=O)\C=C(/C)\CCO)[O-])NC(=O)C)[O-])[O-])/CCO.[Fe+3] $$$$ SDF file of DB01748 N-Benzyl-4-Sulfamoyl-Benzamide 20 21 0 0 0 0 999 V2000 0.1463 -2.8256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -2.8256 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 -2.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -3.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -1.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -0.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -1.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 0.8869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 0.8869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 2.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 2.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 2.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 3.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 2.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 M END > DB01748 > N-Benzyl-4-Sulfamoyl-Benzamide > C14H14N2O3S > 290.3376 > 290.0725 > N-(phenylmethyl)-4-sulfamoylbenzamide > InChI=1/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19)/f/h16H,15H2 > C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N > C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N $$$$ SDF file of DB01749 1,2-Dimethoxyethane 6 5 0 0 0 0 999 V2000 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > DB01749 > 1,2-Dimethoxyethane > C4H10O2 > 90.121 > 90.0681 > 1,2-dimethoxyethane > InChI=1/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3 > COCCOC > COCCOC $$$$ SDF file of DB01750 Naphthalen-1-Yl-Acetic Acid 14 15 0 0 0 0 999 V2000 1.7351 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 5 14 4 0 0 0 0 9 14 4 0 0 0 0 M END > DB01750 > Naphthalen-1-Yl-Acetic Acid > C12H9O2- > 185.1987 > 185.0603 > 2-naphthalen-1-ylacetate > InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/p-1/fC12H9O2/q-1 > C1=CC=C2C(=C1)C=CC=C2CC(=O)[O-] > C1=CC=C2C(=C1)C=CC=C2CC(=O)[O-] $$$$ SDF file of DB01751 3,3',5,5'-Tetraiodothyroacetic Acid 22 23 0 0 0 0 999 V2000 0.5846 -2.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.0375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 0.7875 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 3.2625 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -0.0375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 11 19 4 0 0 0 0 9 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 5 22 4 0 0 0 0 M END > DB01751 > 3,3',5,5'-Tetraiodothyroacetic Acid > C14H8I4O4 > 747.8288 > 747.6601 > 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid > InChI=1/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)/f/h19H > C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(=O)O > C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(=O)O $$$$ SDF file of DB01752 S-Adenosyl-L-Homocysteine 26 28 0 0 0 0 999 V2000 3.3804 -2.5057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 -1.6853 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7992 -1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 -1.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -1.0510 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -1.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -0.9016 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0430 -0.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 0.1783 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3126 -0.4891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1376 -0.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 -1.1565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0826 -1.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 0.9630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 1.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 2.2978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 2.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 3.2804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 2.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 0.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 -0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8877 -1.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 14 23 4 0 0 0 0 17 23 4 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > DB01752 > S-Adenosyl-L-Homocysteine > C14H20N6O5S > 384.4108 > 384.1216 > (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid > InChI=1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1/f/h23H,16H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCCC(C(=O)O)N)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O $$$$ SDF file of DB01753 4-Oxo-Nicotinamide-Adenine Dinucleotide Phosphate 49 53 0 0 0 0 999 V2000 3.5835 3.4103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 2.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 2.0260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7092 1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 0.6417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0842 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 1.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 2.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 3.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -0.1501 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2913 -0.4329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -1.2564 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7326 -1.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -1.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 -1.9904 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.8093 -2.6868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 -1.2110 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6051 -2.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 -2.2175 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.4811 -3.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -1.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 -1.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 -0.7463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9747 0.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 0.0977 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0917 -0.6951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8501 -1.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 -0.7078 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 -1.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 -0.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3461 -0.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4452 -1.1946 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5585 -1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 0.9532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 1.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 2.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4744 2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 1.6933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2160 2.0681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2329 1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 0.8155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -1.4826 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3931 -2.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 -0.7984 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4006 -0.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 28 34 1 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 27 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 1 0 0 0 0 40 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 36 45 4 0 0 0 0 39 45 4 0 0 0 0 13 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 11 48 1 0 0 0 0 48 49 1 0 0 0 0 M CHG 2 6 1 18 -1 M END > DB01753 > 4-Oxo-Nicotinamide-Adenine Dinucleotide Phosphate > C21H28N7O18P3 > 759.4044 > 759.0704 > 1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)oxido-$l^{5}-phosphanyl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}-3-carbamoyl-4-oxo-3,4-dihydro-1$l^{5}-pyridin-1-ylium > InChI=1/C21H28N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)11(44-21)5-42-49(39,40)46-48(37,38)41-4-10-13(30)15(32)20(43-10)27-2-1-9(29)8(3-27)18(23)33/h1-3,6-8,10-11,13-16,20-21,30-32H,4-5H2,(H7-,22,23,24,25,33,34,35,36,37,39,40)/q-1/p+1/fC21H29N7O18P3/h34-35,37,39H,22-23H2/q > NC(=O)C1C=[N+](C=CC1=O)C2OC(COP(O)(=[O-])OP(O)(=O)OCC3OC(C(OP(O)(O)=O)C3O)N4C=NC5=C4N=CN=C5N)C(O)C2O > NC(=O)[C@H]1C=[N+](C=CC1=O)[C@@H]2O[C@@H](CO[P@](O)(=[O-])O[P@@](O)(=O)OC[C@@H]3O[C@H]([C@H](OP(O)(O)=O)[C@H]3O)N4C=NC5=C4N=CN=C5N)[C@H](O)[C@H]2O $$$$ SDF file of DB01754 3,4-Dihydroxy-1-Methylquinolin-2(1h)-One 23 24 0 0 0 0 0 0 0999 V2000 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 9 1 0 0 0 0 2 23 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M END > DB01754 > 3,4-Dihydroxy-1-Methylquinolin-2(1h)-One > C10H9NO3 > 191.1834 > 191.0582 > 2,3-dihydroxy-1-methylquinolin-4-one > InChI=1/C10H9NO3/c1-11-7-5-3-2-4-6(7)8(12)9(13)10(11)14/h2-5,13-14H,1H3 > CN1C2=CC=CC=C2C(=O)C(=C1O)O > CN1C2=CC=CC=C2C(=O)C(=C1O)O $$$$ SDF file of DB01755 N-[Isoleucinyl]-N'-[Adenosyl]-Diaminosufone 31 33 0 0 0 0 999 V2000 3.5017 -4.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5879 -3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 -3.2746 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1668 -3.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0067 -2.4541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7604 -2.1185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -1.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 -2.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 -1.1487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -0.6638 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 0.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -1.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 -0.1789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 -0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 -0.0295 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3305 0.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 1.0504 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6001 0.3830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4251 0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 -0.2844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3701 -1.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 1.8351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 3.1699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 2.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 3.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 4.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 2.9150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 1.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 22 31 4 0 0 0 0 25 31 4 0 0 0 0 M END > DB01755 > N-[Isoleucinyl]-N'-[Adenosyl]-Diaminosufone > C16H27N8O6S+ > 459.5006 > 459.1774 > (2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-methylpentanamide > InChI=1/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H3,18,19,20,23,27)/p+1/t7-,8+,9-,11+,12+,16+/m0/s1/fC16H27N8O6S/h21,23H,18H2/q+1 > CCC(C)C(C(=O)NS(=O)(=O)NCC1C(C(C(O1)[N+]2=CNC3=C2N=CN=C3N)O)O)N > CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)[N+]2=CNC3=C2N=CN=C3N)O)O)N $$$$ SDF file of DB01756 D-4-Phosphoerythronic Acid 13 12 0 0 0 0 999 V2000 -0.4695 -1.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -0.1897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3443 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 -0.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 0.0452 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -0.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 0.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 0.2801 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0120 1.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -0.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 0.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB01756 > D-4-Phosphoerythronic Acid > C4H9O8P > 216.0832 > 216.0035 > (2R,3S)-2,3-dihydroxy-4-phosphonooxybutanoic acid > InChI=1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1/f/h7,9-10H > C(C(C(C(=O)O)O)O)OP(=O)(O)O > C([C@@H]([C@H](C(=O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB01758 3-Iodo-Tyrosine 14 14 0 0 0 0 999 V2000 1.2248 -0.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.1786 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2041 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 1.7089 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -2.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -2.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 4 11 4 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB01758 > 3-Iodo-Tyrosine > C9H10INO3 > 307.0851 > 306.9705 > (2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid > InChI=1/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1/f/h13H > C1=CC(=C(C=C1CC(C(=O)O)N)I)O > C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O $$$$ SDF file of DB01759 5-Hydroxy-2-(Hydroxymethyl)-4h-Pyran-4-One 10 10 0 0 0 0 999 V2000 0.5001 -1.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -1.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 1.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > DB01759 > 5-Hydroxy-2-(Hydroxymethyl)-4h-Pyran-4-One > C6H6O4 > 142.1094 > 142.0266 > 5-hydroxy-2-(hydroxymethyl)pyran-4-one > InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 > C1=C(OC=C(C1=O)O)CO > C1=C(OC=C(C1=O)O)CO $$$$ SDF file of DB01760 2-Methoxy-3-Isopropylpyrazine 11 11 0 0 0 0 999 V2000 1.1042 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 1.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > DB01760 > 2-Methoxy-3-Isopropylpyrazine > C8H12N2O > 152.1937 > 152.095 > 2-methoxy-3-propan-2-ylpyrazine > InChI=1/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3 > CC(C)C1=NC=CN=C1OC > CC(C)C1=NC=CN=C1OC $$$$ SDF file of DB01761 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine 66 70 0 1 0 0 0 0 0999 V2000 5.7167 2.9907 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3785 4.4770 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7907 4.4029 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -3.9106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 -0.9620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -0.3039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 0.0325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 0.0325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4887 1.5325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -2.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -2.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -3.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 0.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 -1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 1.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 2.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 1.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 3.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4887 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 0.5325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6227 2.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 3.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0476 3.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0868 0.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9528 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0868 -0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8189 0.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9528 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8189 -0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -2.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 -2.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -1.5695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -2.4465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 -3.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -3.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -2.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -3.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 -4.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -4.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1144 -2.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -2.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 -1.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 1.8949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 1.3116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 1.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 2.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 -0.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 2.6525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2245 3.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 -0.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8408 1.5325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 2.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6008 1.5325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9528 1.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5499 -1.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3558 0.3425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9528 -2.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3558 -1.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 47 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 15 2 0 0 0 0 6 17 1 0 0 0 0 7 19 2 0 0 0 0 7 25 1 0 0 0 0 8 25 1 0 0 0 0 27 8 1 1 0 0 0 8 58 1 0 0 0 0 9 25 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 26 2 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 34 36 2 0 0 0 0 34 63 1 0 0 0 0 35 37 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > DB01761 > 4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine > C28H29F3N6 > 506.5653 > 506.2406 > 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine > InChI=1/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1/f/h34H > CC(C1=CC=CC=C1)NC2=NC=CC(=N2)C3=C(N=C(N3C)C4CCNCC4)C5=CC(=CC=C5)C(F)(F)F > C[C@@H](C1=CC=CC=C1)NC2=NC=CC(=N2)C3=C(N=C(N3C)C4CCNCC4)C5=CC(=CC=C5)C(F)(F)F $$$$ SDF file of DB01762 Acetoacetic Acid 7 6 0 0 0 0 999 V2000 0.7145 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB01762 > Acetoacetic Acid > C4H6O3 > 102.0886 > 102.0317 > 3-oxobutanoic acid > InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/f/h6H > CC(=O)CC(=O)O > CC(=O)CC(=O)O $$$$ SDF file of DB01763 Tatp 48 52 0 0 0 0 999 V2000 6.5863 1.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0116 1.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 2.7512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8367 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 1.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1873 0.7615 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9869 0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9686 -0.0304 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1941 -0.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2256 -1.1366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6354 -1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -1.3475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -1.8706 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.7121 -2.5670 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9323 -1.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 -2.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3073 -2.0978 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.5784 -2.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -1.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 -1.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -0.6265 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0719 0.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 0.2175 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1889 -0.5753 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9473 -0.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 -0.5881 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 -1.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 -0.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4433 -0.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -1.0749 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6557 -1.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 1.0730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 1.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 2.4256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 2.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 2.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 1.8130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 2.1878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 0.9353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 -1.3629 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2959 -2.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4785 -0.6787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3034 -0.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 27 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 26 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 1 0 0 0 0 39 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 35 44 4 0 0 0 0 38 44 4 0 0 0 0 12 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 10 47 1 0 0 0 0 47 48 1 0 0 0 0 M CHG 2 8 1 16 -1 M END > DB01763 > Tatp > C9H18O6 > 222.2356 > 222.1103 > 3,3,6,6,9,9-hexamethyl-1,2,4,5,7,8-hexaoxonane > InChI=1/C9H18O6/c1-7(2)10-12-8(3,4)14-15-9(5,6)13-11-7/h1-6H3 > CC1(OOC(OOC(OO1)(C)C)(C)C)C > CC1(OOC(OOC(OO1)(C)C)(C)C)C $$$$ SDF file of DB01765 (5-Oxo-5,6-Dihydro-Indolo[1,2-a]Quinazolin-7-Yl)-Acetic Acid 22 25 0 0 0 0 999 V2000 -0.2969 1.9371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 2.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 0.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 0.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 -0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 -0.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 -1.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 -2.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -1.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -0.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -0.3690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 -0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -1.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 -0.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 0.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 6 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 5 22 4 0 0 0 0 17 22 4 0 0 0 0 M END > DB01765 > (5-Oxo-5,6-Dihydro-Indolo[1,2-a]Quinazolin-7-Yl)-Acetic Acid > C17H12N2O3 > 292.2888 > 292.0848 > 2-(5-oxo-6H-indolo[1,2-a]quinazolin-7-yl)acetic acid > InChI=1/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)/f/h18,20H > C1=CC=C2C(=C1)C(=C3N2C4=CC=CC=C4C(=O)N3)CC(=O)O > C1=CC=C2C(=C1)C(=C3N2C4=CC=CC=C4C(=O)N3)CC(=O)O $$$$ SDF file of DB01766 Beta-(2-Naphthyl)-Alanine 16 17 0 0 0 0 999 V2000 1.6522 0.6445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 -0.1805 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9377 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 -0.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB01766 > Beta-(2-Naphthyl)-Alanine > C13H13NO2 > 215.2478 > 215.0946 > (2S)-2-amino-3-naphthalen-2-ylpropanoic acid > InChI=1/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1/f/h15H > C1=CC=C2C=C(C=CC2=C1)CC(C(=O)O)N > C1=CC=C2C=C(C=CC2=C1)C[C@@H](C(=O)O)N $$$$ SDF file of DB01767 Hemi-Babim 22 25 0 0 0 0 999 V2000 3.1662 -2.3178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8807 -1.0803 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4518 -1.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 -0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0228 -0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 -0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 0.8003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 2.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 2.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 2.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4762 0.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 0.1329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.3353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0228 -1.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 4 0 0 0 0 11 19 4 0 0 0 0 9 20 4 0 0 0 0 20 21 4 0 0 0 0 7 21 4 0 0 0 0 21 22 4 0 0 0 0 4 22 4 0 0 0 0 M CHG 1 3 1 M END > DB01767 > Hemi-Babim > C16H15N6+ > 291.3305 > 291.1358 > [amino-[2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazol-5-yl]methylidene]azanium > InChI=1/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)/p+1/fC16H15N6/h19,22H,17-18H2/q+1 > C1=CC=C2C(=C1)NC(=N2)CC3=NC4=C(N3)C=C(C=C4)C(=[NH2+])N > C1=CC=C2C(=C1)NC(=N2)CC3=NC4=C(N3)C=C(C=C4)C(=[NH2+])N $$$$ SDF file of DB01768 Methylumbelliferyl Sialic Acid 33 35 0 0 0 0 999 V2000 2.7663 -0.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 0.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 0.1176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 0.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 0.3354 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4502 0.9199 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6599 1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6785 0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -0.0721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9702 -0.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 -0.4751 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2770 -1.1365 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0955 -1.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 -1.8920 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1736 -1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 -3.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 -0.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3096 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0309 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7083 -0.3678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 -0.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 -0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1940 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 1.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 1.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 4 0 0 0 0 28 29 4 0 0 0 0 19 29 4 0 0 0 0 23 30 1 0 0 0 0 9 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END > DB01768 > Methylumbelliferyl Sialic Acid > C21H25NO11 > 467.4233 > 467.1428 > (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > InChI=1/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/t13-,14+,17+,18+,19+,21+/m0/s1/f/h22,29H > CC1=CC(=O)OC2=C1C=CC(=C2)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O > CC1=CC(=O)OC2=C1C=CC(=C2)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O $$$$ SDF file of DB01769 Double Oxidized Cysteine 9 8 0 0 0 0 999 V2000 -0.4206 -0.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.0546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4311 0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -0.2185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB01769 > Double Oxidized Cysteine > C3H7NO4S > 153.157 > 153.0096 > 2-amino-3-sulfonylpropanoic acid > InChI=1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2,9H,1,4H2,(H,5,6)/f/h5H > NC(C[S](=O)=O)C(O)=O > N[C@@H](C[S](=O)=O)C(O)=O $$$$ SDF file of DB01770 All-Trans Axerophthene 20 20 0 0 0 0 999 V2000 -2.0037 -4.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0037 -3.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 -2.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 -3.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 -2.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 -1.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 -0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 -0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2831 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 2.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 3.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 2.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > DB01770 > All-Trans Axerophthene > C20H30 > 270.4522 > 270.2348 > 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene > InChI=1/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-11,13-14H,9,12,15H2,1-6H3/b10-8+,14-13+,16-7+,17-11+ > CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C > C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C $$$$ SDF file of DB01771 CRA_10991 26 29 0 0 0 0 999 V2000 4.3570 0.7179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 1.9554 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9281 0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.3621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -0.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 -0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9281 -0.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -0.5196 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 -0.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 -1.1236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 -1.1236 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5554 -0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 -0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 -1.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5554 -1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -0.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -1.1236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 18 25 4 0 0 0 0 14 25 4 0 0 0 0 25 26 1 0 0 0 0 M CHG 2 3 1 26 -1 M END > DB01771 > CRA_10991 > C20H21ClN3O2+ > 370.8526 > 370.1322 > 2-[5-(amino-azaniumylidenemethyl)-6-chloro-2H-indol-1-ium-2-yl]-6-cyclopentyloxyphenolate > InChI=1/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,17,25H,1-2,4-5H2,(H3,22,23)/p+1/fC20H21ClN3O2/h25h,24H,22-23H2/q+1 > C1CCC(C1)OC2=CC=CC(=C2[O-])C3C=C4C=C(C(=CC4=[NH+]3)Cl)C(=[NH2+])N > C1CCC(C1)OC2=CC=CC(=C2[O-])C3C=C4C=C(C(=CC4=[NH+]3)Cl)C(=[NH2+])N $$$$ SDF file of DB01772 3-[3-(2,3-Dihydroxy-Propylamino)-Phenyl]-4-(5-Fluoro-1-Methyl-1h-Indol-3-Yl)-Pyrrole-2,5-Dione 30 33 0 0 0 0 999 V2000 -1.0081 -2.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -1.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 -0.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -0.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 -0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 -0.0778 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 -1.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 -1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -1.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2235 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2235 1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 2.1141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 1.8842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3181 1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 0.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 0.3561 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1261 1.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 -0.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 5 11 4 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 13 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 23 30 4 0 0 0 0 19 30 4 0 0 0 0 M END > DB01772 > 3-[3-(2,3-Dihydroxy-Propylamino)-Phenyl]-4-(5-Fluoro-1-Methyl-1h-Indol-3-Yl)-Pyrrole-2,5-Dione > C22H20FN3O4 > 409.4103 > 409.1438 > 3-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-4-(5-fluoro-1-methylindol-3-yl)pyrrole-2,5-dione > InChI=1/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)/t15-/m0/s1/f/h25H > CN1C=C(C2=C1C=CC(=C2)F)C3=C(C(=O)NC3=O)C4=CC(=CC=C4)NCC(CO)O > CN1C=C(C2=C1C=CC(=C2)F)C3=C(C(=O)NC3=O)C4=CC(=CC=C4)NC[C@@H](CO)O $$$$ SDF file of DB01773 4-[3-Carboxymethyl-3-(4-Phosphonooxy-Benzyl)-Ureido]-4-[(3-Cyclohexyl-Propyl)-Methyl-Carbamoyl]Butyric Acid 39 40 0 0 0 0 999 V2000 -0.3970 2.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 2.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 3.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 3.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 4.2415 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6085 4.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 5.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 5.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 5.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 4.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 0.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 0.5428 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5440 0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 1.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 1.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 3.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 -0.2633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 -0.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 -1.3506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 -1.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 -2.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 -3.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -3.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 -1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -2.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 -3.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 -3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -4.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 -4.7411 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 -5.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -4.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 -5.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 -2.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 -2.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 32 38 4 0 0 0 0 38 39 4 0 0 0 0 29 39 4 0 0 0 0 M END > DB01773 > 4-[3-Carboxymethyl-3-(4-Phosphonooxy-Benzyl)-Ureido]-4-[(3-Cyclohexyl-Propyl)-Methyl-Carbamoyl]Butyric Acid > C25H38N3O10P > 571.5571 > 571.2295 > (4S)-4-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-5-(3-cyclohexylpropyl-methylamino)-5-oxopentanoic acid > InChI=1/C25H38N3O10P/c1-27(15-5-8-18-6-3-2-4-7-18)24(33)21(13-14-22(29)30)26-25(34)28(17-23(31)32)16-19-9-11-20(12-10-19)38-39(35,36)37/h9-12,18,21H,2-8,13-17H2,1H3,(H,26,34)(H,29,30)(H,31,32)(H2,35,36,37)/t21-/m0/s1/f/h26,29,31,35-36H > CN(CCCC1CCCCC1)C(=O)C(CCC(=O)O)NC(=O)N(CC2=CC=C(C=C2)OP(=O)(O)O)CC(=O)O > CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)O)NC(=O)N(CC2=CC=C(C=C2)OP(=O)(O)O)CC(=O)O $$$$ SDF file of DB01774 Adenosine-5'-Monophosphate Glucopyranosyl-Monophosphate Ester 38 41 0 0 0 0 999 V2000 -0.2018 -4.4816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -3.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 -3.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 -2.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -2.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9162 -2.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 -2.1642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 -2.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 -3.4990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9162 -3.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -1.3795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4709 -0.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -0.0447 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7008 0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 0.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 1.6961 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.4236 1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 1.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 2.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 2.6523 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.2514 3.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 1.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 2.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 2.2107 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5270 1.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 0.8130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8241 0.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 -0.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 0.9845 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4381 0.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 1.7691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9480 1.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 2.3822 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8439 3.1668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 -0.2996 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4078 0.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 -1.1246 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4078 -1.6095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 13 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > DB01774 > Adenosine-5'-Monophosphate Glucopyranosyl-Monophosphate Ester > C16H25N5O15P2 > 589.3417 > 589.0822 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate > InChI=1/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1/f/h28,30H,17H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O $$$$ SDF file of DB01775 Dihydroxyacetone 6 5 0 0 0 0 999 V2000 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > DB01775 > Dihydroxyacetone > C3H6O3 > 90.0779 > 90.0317 > 1,3-dihydroxypropan-2-one > InChI=1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 > C(C(=O)CO)O > C(C(=O)CO)O $$$$ SDF file of DB01776 M-Cresol 8 8 0 0 0 0 999 V2000 0.1786 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 M END > DB01776 > M-Cresol > C7H8O > 108.1378 > 108.0575 > 3-methylphenol > InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 > CC1=CC(=CC=C1)O > CC1=CC(=CC=C1)O $$$$ SDF file of DB01777 Coa-S-Trimethylene-Acetyl-Tryptamine 66 70 0 0 0 0 999 V2000 3.9801 1.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 1.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 1.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 2.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9995 2.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 3.3701 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.9062 3.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 3.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 4.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 4.6755 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.9894 5.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 4.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8371 5.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 4.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 5.3098 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4160 6.1348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 6.3897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1464 5.7223 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6786 5.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 5.0548 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3764 4.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 4.0987 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 3.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 4.9057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 3.9272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 7.1743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 7.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 8.5092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 8.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 8.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 9.4918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 8.2543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 7.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 7.0168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 7.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 0.5731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7408 0.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 0.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 -0.5829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -1.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 -2.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0276 -1.5896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 -2.8950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -3.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 -4.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -4.3866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 -5.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 -5.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -6.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 -6.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -7.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -8.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 -7.8547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -8.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 -9.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4859 -9.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2003 -10.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0288 -11.0507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 -11.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7234 -11.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9029 -11.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5674 -10.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0523 -10.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8728 -10.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 4 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 4 0 0 0 0 62 63 4 0 0 0 0 63 64 4 0 0 0 0 64 65 4 0 0 0 0 65 66 4 0 0 0 0 58 66 4 0 0 0 0 61 66 4 0 0 0 0 M END > DB01777 > Coa-S-Trimethylene-Acetyl-Tryptamine > C36H54N9O17P3S > 1009.8503 > 1009.2571 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-4-[[3-[2-[5-[2-(6H-indol-3-yl)ethylamino]-5-oxopentyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl] hydrogen phosphate > InChI=1/C36H54N9O17P3S/c1-36(2,31(49)34(50)40-13-11-27(47)39-14-16-66-15-6-5-9-26(46)38-12-10-22-17-41-24-8-4-3-7-23(22)24)19-59-65(56,57)62-64(54,55)58-18-25-30(61-63(51,52)53)29(48)35(60-25)45-21-44-28-32(37)42-20-43-33(28)45/h3,7-8,17,20-21,25,29-31,35,48-49H,4-6,9-16,18-19H2,1-2H3,(H,38,46)(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,37,42,43)(H2,51,52,53)/t25-,29-,30-,31+,35-/m1/s1/f/h38-40,51-52,54,56H,37H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCCCC(=O)NCCC4=C5C=CCC=C5N=C4)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCCCC(=O)NCCC4=C5C=CCC=C5N=C4)O $$$$ SDF file of DB01778 8-Amino-1,3-Dimethyl-3,7-Dihydropurine-2,6-Dione 14 15 0 0 0 0 999 V2000 1.7813 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > DB01778 > 8-Amino-1,3-Dimethyl-3,7-Dihydropurine-2,6-Dione > C7H9N5O2 > 195.1787 > 195.0756 > 8-amino-1,3-dimethyl-7H-purine-2,6-dione > InChI=1/C7H9N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H3,8,9,10)/f/h9H,8H2 > CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N > CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N $$$$ SDF file of DB01779 Glycerol-2-Phosphate 10 9 0 0 0 0 999 V2000 1.0126 -1.1965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 -0.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 0.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 0.2786 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -0.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 1.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 -0.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > DB01779 > Glycerol-2-Phosphate > C3H9O6P > 172.0737 > 172.0137 > 1,3-dihydroxypropan-2-yl dihydrogen phosphate > InChI=1/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/f/h6-7H > C(C(CO)OP(=O)(O)O)O > C(C(CO)OP(=O)(O)O)O $$$$ SDF file of DB01780 Fusicoccin 48 51 0 0 0 0 999 V2000 3.8207 -3.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 -2.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -1.8923 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0750 -1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 -0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 -0.7797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2514 -0.1972 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5786 0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4131 -0.1951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3253 0.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -0.7723 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8701 -0.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0187 0.4982 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3610 0.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 1.7821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2421 2.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 1.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 2.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 3.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 1.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 2.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 2.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 2.1390 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1735 2.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8221 1.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6266 1.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 2.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 3.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4617 3.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 0.8899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4954 1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 -1.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 -1.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 -2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -2.9115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2774 -3.6698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 -2.1903 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9668 -2.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -2.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 -1.5745 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3940 -1.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -0.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 -0.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 0.7357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 26 31 1 0 0 0 0 14 31 1 0 0 0 0 31 32 1 0 0 0 0 12 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 4 41 1 0 0 0 0 7 41 1 0 0 0 0 34 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 M END > DB01780 > Fusicoccin > C36H56O12 > 680.8226 > 680.3772 > 2-(8-{[4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl)propyl acetate > InChI=1/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14- > CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)OC(=O)C)O)C(C)COC(=O)C)O)C)COC > CC1C\2CCC(/C2=C/C3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)OC(=O)C)O)C(C)COC(=O)C)O)C)COC $$$$ SDF file of DB01782 2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One 17 20 0 0 0 0 999 V2000 1.5222 -0.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 -0.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 0.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 0.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 -0.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3242 -0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 -1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 2 16 1 0 0 0 0 16 17 4 0 0 0 0 9 17 4 0 0 0 0 12 17 4 0 0 0 0 M END > DB01782 > 2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One > C14H8N2O > 220.2261 > 220.0637 > 14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-one > InChI=1/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)/f/h15H > C1=CC=C2C(=C1)C3=NNC4=CC=CC(=C43)C2=O > C1=CC=C2C(=C1)C3=NNC4=CC=CC(=C43)C2=O $$$$ SDF file of DB01783 N-[(2r)-2,4-Dihydroxy-3,3-Dimethylbutanoyl]-Beta-Alanine 15 14 0 0 0 0 999 V2000 -2.4575 -0.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 0.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8955 -1.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 0.5910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8075 1.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 0.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -0.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 0.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9033 0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 -1.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -0.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB01783 > N-[(2r)-2,4-Dihydroxy-3,3-Dimethylbutanoyl]-Beta-Alanine > C9H17NO5 > 219.235 > 219.1107 > 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid > InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1/f/h10,12H > CC(C)(CO)C(C(=O)NCCC(=O)O)O > CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O $$$$ SDF file of DB01784 4-Flourobenzenesulfonamide 11 11 0 0 0 0 999 V2000 0.8250 -1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 M END > DB01784 > 4-Flourobenzenesulfonamide > C6H6FNO2S > 175.1807 > 175.0103 > 4-fluorobenzenesulfonamide > InChI=1/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)/f/h8H2 > C1=CC(=CC=C1F)S(=O)(=O)N > C1=CC(=CC=C1F)S(=O)(=O)N $$$$ SDF file of DB01785 Dimethylallyl Diphosphate 14 13 0 0 0 0 999 V2000 1.9131 1.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -0.7851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 -0.6120 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7263 -1.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 0.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -0.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 0.3462 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 0.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 1.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > DB01785 > Dimethylallyl Diphosphate > C5H12O7P2 > 246.0921 > 246.0058 > 3-methylbut-2-enyl phosphono hydrogen phosphate > InChI=1/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H > CC(=CCOP(=O)(O)OP(=O)(O)O)C > CC(=CCOP(=O)(O)OP(=O)(O)O)C $$$$ SDF file of DB01786 D-Alanine 6 5 0 0 0 0 999 V2000 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB01786 > D-Alanine > C3H7NO2 > 89.0932 > 89.0477 > (2R)-2-aminopropanoic acid > InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1/f/h5H > CC(C(=O)O)N > C[C@H](C(=O)O)N $$$$ SDF file of DB01788 4-Imino-5-Methidyl-2-Methylpyrimidine 9 9 0 0 0 0 999 V2000 -0.1588 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 M END > DB01788 > 4-Imino-5-Methidyl-2-Methylpyrimidine > C6H7N3 > 121.1399 > 121.064 > 2-methyl-5-methylidenepyrimidin-4-imine > InChI=1/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3/b7-6- > CC1=NC(=N)C(=C)C=N1 > CC1=NC(=N)C(=C)C=N1 $$$$ SDF file of DB01789 1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene 11 11 0 0 0 0 999 V2000 -0.0650 -1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.7875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4939 0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4939 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB01789 > 1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene > C7H13NO3 > 159.183 > 159.0895 > (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol > InChI=1/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1 > C1C(C(C(C=C1CO)N)O)O > C1[C@@H]([C@H]([C@H](C=C1CO)N)O)O $$$$ SDF file of DB01790 Sp-Adenosine-3',5'-Cyclic-Monophosphorothioate 22 25 0 0 0 0 999 V2000 1.5948 -3.1828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5948 -2.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 -1.9453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5948 -0.7078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -0.8653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 -1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -2.2002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 -0.0807 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3257 0.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 1.2542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0123 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 2.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 2.3582 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.1343 2.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 3.0668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 1.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 0.9992 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9439 0.1742 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6113 -0.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > DB01790 > Sp-Adenosine-3',5'-Cyclic-Monophosphorothioate > C10H13N5O5PS+ > 346.2795 > 346.0375 > (1S,6R,8R,9R)-8-(6-amino-2H-purin-9-ium-9-yl)-3-hydroxy-3-sulfanylidene-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol > InChI=1/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h3-4,6-7,10,16H,1-2H2,(H2-,11,12,17,22)/p+1/t4-,6-,7-,10-,21-/m1/s1/fC10H13N5O5PS/h17H,11H2/q+1 > C1C2C(C(C(O2)[N+]3=CN=C4C3=NCN=C4N)O)OP(=S)(O1)O > C1[C@@H]2[C@H]([C@H]([C@@H](O2)[N+]3=CN=C4C3=NCN=C4N)O)OP(=S)(O1)O $$$$ SDF file of DB01791 Piclamilast 25 27 0 0 0 0 999 V2000 -2.9299 -1.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6750 -0.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 -0.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2541 -0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 0.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 1.4273 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1255 1.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 2.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 2.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 -0.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 0.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 -0.8536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 -0.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 -1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -2.0798 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -1.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 -0.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 0.7157 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 24 25 1 0 0 0 0 M END > DB01791 > Piclamilast > C18H18Cl2N2O3 > 381.2531 > 380.0694 > 3-cyclopentyloxy-N-(3,5-dichloropyridin-4-yl)-4-methoxybenzamide > InChI=1/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)/f/h22H > COC1=C(C=C(C=C1)C(=O)NC2=C(C=NC=C2Cl)Cl)OC3CCCC3 > COC1=C(C=C(C=C1)C(=O)NC2=C(C=NC=C2Cl)Cl)OC3CCCC3 $$$$ SDF file of DB01792 Adenylyl-3'-5'-Phospho-Uridine-3'-Monophosphate 43 47 0 0 0 0 999 V2000 1.7979 -5.9231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -4.6856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -3.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -3.4481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 -3.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 -3.6056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1861 -4.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 -4.9405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 -4.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 -2.8210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5288 -2.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 -1.4861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2988 -0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 -0.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -1.7411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4082 -1.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 -0.4357 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.1424 -0.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 -0.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 0.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 1.5409 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3187 1.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 2.7603 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6733 2.8466 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0858 3.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 2.0929 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8158 1.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 2.5345 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 1.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 3.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 3.3734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 3.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 3.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 4.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 5.2127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 4.7711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4443 4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 4.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -2.5661 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4082 -3.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 34 40 1 0 0 0 0 40 41 2 0 0 0 0 16 42 1 0 0 0 0 11 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > DB01792 > Adenylyl-3'-5'-Phospho-Uridine-3'-Monophosphate > C19H25N7O15P2 > 653.3872 > 653.0884 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate > InChI=1/C19H25N7O15P2/c20-15-10-16(22-5-21-15)26(6-23-10)18-11(29)13(7(3-27)38-18)41-43(35,36)37-4-8-14(40-42(32,33)34)12(30)17(39-8)25-2-1-9(28)24-19(25)31/h1-2,5-8,11-14,17-18,27,29-30H,3-4H2,(H,35,36)(H2,20,21,22)(H,24,28,31)(H2,32,33,34)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1/f/h24,32-33,35H,20H2 > C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=NC5=C4N=CN=C5N)CO)OP(=O)(O)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=CN=C5N)CO)OP(=O)(O)O)O $$$$ SDF file of DB01793 I-5 25 27 0 0 0 0 999 V2000 1.5429 -1.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 -1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 -0.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 -1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 -0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 0.0426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3116 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3116 2.1621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 1.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 -0.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 0.7834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8941 0.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 -1.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 -1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 -1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -2.4098 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 15 21 4 0 0 0 0 6 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 4 24 4 0 0 0 0 24 25 1 0 0 0 0 M END > DB01793 > I-5 > C17H10Cl2N2O4 > 377.1783 > 376.0018 > 2-chloro-5-[[4-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid > InChI=1/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)/f/h20-21,24H > C1=CC(=CC(=C1)Cl)C2=C(C(=O)NC2=O)NC3=CC(=C(C=C3)Cl)C(=O)O > C1=CC(=CC(=C1)Cl)C2=C(C(=O)NC2=O)NC3=CC(=C(C=C3)Cl)C(=O)O $$$$ SDF file of DB01794 Tungstopterin 70 72 0 1 0 0 0 0 0999 V2000 5.6062 2.0071 0.0000 W 0 0 0 0 0 0 0 0 0 0 0 0 6.5949 2.1101 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 6.0129 1.0935 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 5.2011 2.9148 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 4.6117 1.9025 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 3.8892 4.5129 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 2.1567 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 3.5201 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0 6.8041 5.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 -0.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 5.3753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3897 2.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1023 -2.2483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 4.5201 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0124 3.0263 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1411 3.5451 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2082 1.4446 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8532 4.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5641 3.0473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2378 -1.1378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5641 5.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 -2.2298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4013 5.1597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3104 -3.9025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3451 3.5394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2635 -3.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2092 5.1278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2930 -5.4675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6701 3.5819 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2858 -0.6171 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6701 4.5819 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3878 -1.1449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8041 3.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 3.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 4.5819 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4937 0.4175 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4443 5.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4701 3.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2545 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4701 4.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3191 -2.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4013 3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2460 -2.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3451 4.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2891 -4.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6654 2.9619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -0.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2094 4.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 -1.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 4.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0521 -0.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5569 2.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 -0.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5569 5.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 -2.5378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3087 6.0565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 5.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 0.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3941 5.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 -4.2104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2068 5.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7473 4.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7572 -5.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 -5.7755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 19 2 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 20 2 0 0 0 0 9 33 1 0 0 0 0 9 39 1 0 0 0 0 10 34 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 47 2 0 0 0 0 14 48 2 0 0 0 0 21 31 1 0 0 0 0 21 43 1 0 0 0 0 21 57 1 0 0 0 0 22 32 1 0 0 0 0 22 44 1 0 0 0 0 22 58 1 0 0 0 0 23 33 1 0 0 0 0 23 45 1 0 0 0 0 23 59 1 0 0 0 0 24 34 1 0 0 0 0 24 46 1 0 0 0 0 24 60 1 0 0 0 0 25 45 1 0 0 0 0 25 49 1 0 0 0 0 25 65 1 0 0 0 0 26 46 1 0 0 0 0 26 50 1 0 0 0 0 26 66 1 0 0 0 0 27 47 1 0 0 0 0 27 49 2 0 0 0 0 28 48 1 0 0 0 0 28 50 2 0 0 0 0 29 49 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 50 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 31 51 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 55 1 0 0 0 0 40 42 1 0 0 0 0 40 56 1 0 0 0 0 41 61 1 0 0 0 0 41 62 1 0 0 0 0 42 63 1 0 0 0 0 42 64 1 0 0 0 0 43 45 2 0 0 0 0 43 47 1 0 0 0 0 44 46 2 0 0 0 0 44 48 1 0 0 0 0 M CHG 8 2 -1 3 -1 4 -1 5 -1 8 2 15 -1 16 -1 17 -1 M CHG 1 18 -1 M END > DB01794 > Tungstopterin > C20H20MgN10O12P2S4W-6 > 990.7851 > 989.898 > magnesium; (2-amino-4-oxo-6,7-disulfido-1,5,5a,8,9a,10-hexahydropyrano[5,6-g]pteridin-8-yl)methyl phosphate; tungsten > InChI=1/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;;+2;/p-8/f2C10H10N5O6PS2.Mg.W/h2*23-24h,13-14H,11H2;;/q2*-4;m; > C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)[S-])[S-])OP(=O)([O-])[O-].C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)[S-])[S-])OP(=O)([O-])[O-].[Mg+2].[W] > C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)[S-])[S-])OP(=O)([O-])[O-].C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)[S-])[S-])OP(=O)([O-])[O-].[Mg+2].[W] $$$$ SDF file of DB01795 Phenyl Boronic Acid 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 M END > DB01795 > Phenyl Boronic Acid > C6H7BO2 > 121.9296 > 122.0539 > phenylboronic acid > InChI=1/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H > B(C1=CC=CC=C1)(O)O > B(C1=CC=CC=C1)(O)O $$$$ SDF file of DB01796 Quinolinic Acid 12 12 0 0 0 0 999 V2000 -0.2977 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB01796 > Quinolinic Acid > C7H5NO4 > 167.1189 > 167.0219 > pyridine-2,3-dicarboxylic acid > InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H > C1=CC(=C(N=C1)C(=O)O)C(=O)O > C1=CC(=C(N=C1)C(=O)O)C(=O)O $$$$ SDF file of DB01797 (2r)-2-(Aminomethyl)-2,4-Dihydroxy-5-Oxo-3-(2-Oxoethyl)-2,5-Dihydro-1h-Imidazol-3-Ium 14 14 0 0 0 0 999 V2000 1.4663 -1.6327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 -1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 -0.5993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1878 -1.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 -0.1561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 0.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 1.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 -0.0744 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9559 -0.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 0.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 1.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 0.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 1.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 8 14 1 0 0 0 0 M CHG 1 9 1 M END > DB01797 > (2r)-2-(Aminomethyl)-2,4-Dihydroxy-5-Oxo-3-(2-Oxoethyl)-2,5-Dihydro-1h-Imidazol-3-Ium > C6H9N3O5 > 203.1528 > 203.0542 > 2-(aminomethyl)-3-(carboxymethyl)-2,4-dihydroxy-5-oxo-2,5-dihydro-1H-imidazol-3-ium > InChI=1/C6H9N3O5/c7-2-6(14)8-4(12)5(13)9(6)1-3(10)11/h14H,1-2,7H2,(H2,8,10,11,12)/p+1/fC6H10N3O5/h8,10,13H/q+1 > NCC1(O)NC(=O)C(O)=[N+]1CC(O)=O > NC[C@]1(O)NC(=O)C(O)=[N+]1CC(O)=O $$$$ SDF file of DB01798 Ethyl Dihydrogen Diphosphate 11 10 0 0 0 0 999 V2000 2.4032 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -0.0750 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.6723 -0.7895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 0.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -0.0750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 -0.7895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 0.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 M END > DB01798 > Ethyl Dihydrogen Diphosphate > C2H8O7P2 > 206.0282 > 205.9745 > ethyl phosphono hydrogen phosphate > InChI=1/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)/f/h3-4,6H > CCOP(=O)(O)OP(=O)(O)O > CCOP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB01799 4-Hydroxy-3-Methyl Butyl Diphosphate 15 14 0 0 0 0 999 V2000 1.7723 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 0.0192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7283 -0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 0.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -0.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5459 -0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 -0.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 -0.5745 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.1069 -1.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 0.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 -0.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 0.4875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 0.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 0.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 1.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 M END > DB01799 > 4-Hydroxy-3-Methyl Butyl Diphosphate > C5H14O8P2 > 264.1074 > 264.0164 > [(3S)-4-hydroxy-3-methylbutyl] phosphono hydrogen phosphate > InChI=1/C5H14O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h5-6H,2-4H2,1H3,(H,10,11)(H2,7,8,9)/t5-/m0/s1/f/h7-8,10H > CC(CCOP(=O)(O)OP(=O)(O)O)CO > C[C@@H](CCOP(=O)(O)OP(=O)(O)O)CO $$$$ SDF file of DB01800 N,4-Dihydroxy-N-Oxo-3-(Sulfooxy)Benzenaminium 15 15 0 0 0 0 999 V2000 0.7145 -1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.5500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -1.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 0.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.5125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 1 13 1 M END > DB01800 > N,4-Dihydroxy-N-Oxo-3-(Sulfooxy)Benzenaminium > C6H5NO7S > 235.1714 > 234.9787 > (2-hydroxy-5-nitrophenyl) hydrogen sulfate > InChI=1/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)/f/h11H > C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O > C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O $$$$ SDF file of DB01802 (4r)-7aza-7,8-Dihydrolimonene 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > DB01802 > (4r)-7aza-7,8-Dihydrolimonene > C9H17N > 139.238 > 139.1361 > (1R)-N,N,4-trimethylcyclohex-3-en-1-amine > InChI=1/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3/t9-/m0/s1 > CC1=CCC(CC1)N(C)C > CC1=CC[C@@H](CC1)N(C)C $$$$ SDF file of DB01803 2-(Trimethylammonium)Ethyl Thiol 7 6 0 0 0 0 999 V2000 -1.3075 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 0.0849 0.0000 N 0 2 0 0 0 0 0 0 0 0 0 0 -0.7048 0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -0.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.1132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M CHG 1 2 2 M END > DB01803 > 2-(Trimethylammonium)Ethyl Thiol > C5H14NS > 120.2364 > 120.0847 > trimethyl(2-sulfanylethyl)-$l^{2}-azanediium > InChI=1/C5H14NS/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+2 > C[N++](C)(C)CCS > C[N++](C)(C)CCS $$$$ SDF file of DB01804 2-Ammoniobut-3-Enoate, 2-Amino-3-Butenoate 7 6 0 0 0 0 999 V2000 0.1021 1.0018 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M CHG 2 1 1 6 -1 M END > DB01804 > 2-Ammoniobut-3-Enoate, 2-Amino-3-Butenoate > C4H7NO2 > 101.1039 > 101.0477 > (2R)-2-azaniumylbut-3-enoate > InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m1/s1/f/h5H > C=CC(C(=O)[O-])[NH3+] > C=C[C@H](C(=O)[O-])[NH3+] $$$$ SDF file of DB01805 Monoisopropylphosphorylserine 14 13 0 0 0 0 999 V2000 1.3884 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 0.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 -0.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 -0.5681 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8683 -1.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 -0.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -0.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 -0.1323 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6940 -0.8950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 0.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 1.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB01805 > Monoisopropylphosphorylserine > C6H14NO6P > 227.1522 > 227.0559 > 2-amino-3-{[hydroxy(propan-2-yloxy)phosphoryl]oxy}propanoic acid > InChI=1/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/f/h8,10H > CC(C)OP(O)(=O)OCC(N)C(O)=O > CC(C)O[P@](O)(=O)OC[C@@H](N)C(O)=O $$$$ SDF file of DB01806 10-{4-Dimethylamino-5-[4-Hydroxy-6-Methyl-5-(6-Methyl-5-Oxo-Tetrahydro-Pyran-2-Yloxy)-Tetrahydro-Pyrane-2-Yloxy]-6-Methyl-Tetrahydro-Pyran-2-Yloxy}-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphthacene-5,12-Dione 54 60 0 0 0 0 999 V2000 0.8627 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 -1.2995 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0582 -1.9047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 -0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 -0.0620 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2169 0.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 1.1755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2120 0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 1.1755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9265 2.0005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6410 2.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 2.0005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3554 1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 0.7630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0699 -0.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 1.1755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4988 0.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4988 -0.0620 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7844 -0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4988 -1.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4988 -2.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 -1.2995 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9278 -1.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 -0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 2.0005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4988 2.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 2.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 2.4130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2120 3.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 2.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 0.7630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 -0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 -0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 0.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 -0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 -0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 0.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7893 -0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5038 -0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5038 0.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2182 -0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2182 -1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5038 -1.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7893 -1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 -1.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 -2.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 -1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 -1.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 -1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 -1.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 19 26 1 0 0 0 0 17 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 29 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 6 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 1 0 0 0 0 37 39 4 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 1 0 0 0 0 43 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 42 48 4 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 39 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 36 53 4 0 0 0 0 53 54 1 0 0 0 0 3 54 1 0 0 0 0 M END > DB01806 > 10-{4-Dimethylamino-5-[4-Hydroxy-6-Methyl-5-(6-Methyl-5-Oxo-Tetrahydro-Pyran-2-Yloxy)-Tetrahydro-Pyrane-2-Yloxy]-6-Methyl-Tetrahydro-Pyran-2-Yloxy}-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphthacene-5,12-Dione > C40H51NO13 > 753.8318 > 753.336 > (7S,9S)-7-[(2R,4S,5S,6S)-4-dimethylamino-5-[(4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione > InChI=1/C40H51NO13/c1-7-40(48)16-21-13-23-34(37(47)33-22(35(23)45)9-8-10-26(33)43)36(46)32(21)28(17-40)52-30-14-24(41(5)6)38(19(3)50-30)54-31-15-27(44)39(20(4)51-31)53-29-12-11-25(42)18(2)49-29/h8-10,13,18-20,24,27-31,38-39,43-44,46,48H,7,11-12,14-17H2,1-6H3/t18-,19+,20+,24+,27+,28+,29+,30+,31?,38-,39+,40+/m1/s1 > CCC1(CC(C2=C(C1)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O > CC[C@]1(C[C@@H](C2=C(C1)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)OC6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@H](O7)C)O)N(C)C)O $$$$ SDF file of DB01807 N-[(3z)-5-Tert-Butyl-2-Phenyl-1,2-Dihydro-3h-Pyrazol-3-Ylidene]-N'-(4-Chlorophenyl)Urea 26 28 0 0 0 0 999 V2000 -0.9220 -2.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -1.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -2.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 -1.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 -0.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 0.4731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 0.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 0.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -0.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 -0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6825 -0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4362 -0.7198 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 0.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 0.2431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 -0.4244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2165 2.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 12 18 4 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 M END > DB01807 > N-[(3z)-5-Tert-Butyl-2-Phenyl-1,2-Dihydro-3h-Pyrazol-3-Ylidene]-N'-(4-Chlorophenyl)Urea > C20H21ClN4O > 368.8599 > 368.1404 > 1-(5-tert-butyl-2-phenylpyrazol-3-yl)-3-(4-chlorophenyl)urea > InChI=1/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)/f/h22-23H > CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3 > CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3 $$$$ SDF file of DB01808 Thiarsahydroxy-Cysteine 9 8 0 0 0 0 999 V2000 -0.4763 -1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2382 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.1833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.2292 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB01808 > Thiarsahydroxy-Cysteine > C3H8AsNO3S > 213.0871 > 212.9441 > 2-amino-3-[(hydroxyarsanyl)sulfanyl]propanoic acid > InChI=1/C3H8AsNO3S/c5-2(3(6)7)1-9-4-8/h2,4,8H,1,5H2,(H,6,7)/f/h6H > NC(CS[AsH]O)C(O)=O > N[C@@H](CS[AsH]O)C(O)=O $$$$ SDF file of DB01809 1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine 21 23 0 0 0 0 999 V2000 1.2414 -3.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9865 -2.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 -1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -1.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 -2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 0.5849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 1.2524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 1.4099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 0.1724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 -0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 -1.0651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 2.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 2.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 2.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 8 17 4 0 0 0 0 11 17 4 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > DB01809 > 1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine > C16H19N5 > 281.3556 > 281.164 > 1-tert-butyl-3-(4-methylphenyl)pyrazolo[4,5-e]pyrimidin-4-amine > InChI=1/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)/f/h17H2 > CC1=CC=C(C=C1)C2=NN(C3=C2C(=NC=N3)N)C(C)(C)C > CC1=CC=C(C=C1)C2=NN(C3=C2C(=NC=N3)N)C(C)(C)C $$$$ SDF file of DB01810 [1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester 54 55 0 1 0 0 0 0 0999 V2000 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 17 2 0 0 0 0 4 26 2 0 0 0 0 5 30 2 0 0 0 0 8 6 1 6 0 0 0 6 17 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 12 7 1 6 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 14 19 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 22 2 0 0 0 0 16 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 28 2 0 0 0 0 25 50 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > DB01810 > [1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester > C23H24N2O5 > 408.4471 > 408.1685 > phenylmethyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate > InChI=1/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1/f/h24-25H > CC(C=CC(=O)C=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > C[C@@H](\C=C\C(=O)C=O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 $$$$ SDF file of DB01811 3h-Indole-5,6-Diol 11 12 0 0 0 0 999 V2000 1.6221 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 10 11 1 0 0 0 0 M END > DB01811 > 3h-Indole-5,6-Diol > C8H7NO2 > 149.1467 > 149.0477 > 1H-indole-5,6-diol > InChI=1/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H > C1=CNC2=CC(=C(C=C21)O)O > C1=CNC2=CC(=C(C=C21)O)O $$$$ SDF file of DB01812 Adenosine-3'-5'-Diphosphate 27 29 0 0 0 0 999 V2000 1.3825 -3.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 -2.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -1.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 -1.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -1.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -1.3906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -2.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -0.6060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1134 0.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 0.7289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1166 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 1.6851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 2.4697 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 2.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 2.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 3.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 0.4740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8236 0.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 1.7794 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 1.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 1.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 2.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 -0.3510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8236 -0.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 20 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > DB01812 > Adenosine-3'-5'-Diphosphate > C10H15N5O10P2 > 427.2011 > 427.0294 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate > InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1/f/h17-18,20-21H,11H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O $$$$ SDF file of DB01813 Pyridoxyl-Glutamic Acid-5'-Monophosphate 25 25 0 0 0 0 999 V2000 1.0288 -3.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 -2.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 -2.0955 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7433 -1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 -0.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 0.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 1.2045 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 1.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 1.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 2.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 -1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 -0.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 -0.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 0.3795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1146 1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 1.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 2.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 2.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5435 2.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 -0.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5435 0.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 -2.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 -2.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 12 24 4 0 0 0 0 2 24 4 0 0 0 0 24 25 1 0 0 0 0 M CHG 1 3 1 M END > DB01813 > Pyridoxyl-Glutamic Acid-5'-Monophosphate > C13H20N2O9P+ > 379.2797 > 379.0906 > (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-1-ium-4-yl]methylamino]pentanedioic acid > InChI=1/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/p+1/t10-/m0/s1/fC13H20N2O9P/h14,16,19,21-22H/q+1 > CC1=[NH+]C=C(C(=C1O)CNC(CCC(=O)O)C(=O)O)COP(=O)(O)O > CC1=[NH+]C=C(C(=C1O)CN[C@@H](CCC(=O)O)C(=O)O)COP(=O)(O)O $$$$ SDF file of DB01814 2-Tridecanoyloxy-Pentadecanoic Acid 32 31 0 0 0 0 999 V2000 -9.1318 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4174 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7029 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9884 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2739 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5595 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1305 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 0.0129 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5582 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -2.0496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 0.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0142 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4431 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1576 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5865 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3010 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0155 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7299 0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4444 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > DB01814 > 2-Tridecanoyloxy-Pentadecanoic Acid > C28H54O4 > 454.726 > 454.4022 > (3S)-3-tridecanoyloxypentadecanoic acid > InChI=1/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(29)30)32-28(31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m0/s1/f/h29H > CCCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCCCCC > CCCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)CCCCCCCCCCCC $$$$ SDF file of DB01815 Nz-(Dicarboxymethyl)Lysine 17 16 0 0 0 0 999 V2000 2.3956 0.8493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 0.0243 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6811 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 -0.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 1.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 1.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -1.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3202 0.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 -1.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 0.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB01815 > Nz-(Dicarboxymethyl)Lysine > C9H16N2O6 > 248.2331 > 248.1008 > 2-[(5-amino-5-carboxypentyl)amino]propanedioic acid > InChI=1/C9H16N2O6/c10-5(7(12)13)3-1-2-4-11-6(8(14)15)9(16)17/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/f/h12,14,16H > NC(CCCCNC(C(O)=O)C(O)=O)C(O)=O > N[C@@H](CCCCNC(C(O)=O)C(O)=O)C(O)=O $$$$ SDF file of DB01816 (1s,6s,7r,8r,8ar)-1,6,7,8-Tetrahydroxyindolizidine 13 14 0 0 0 0 999 V2000 1.4557 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -0.4288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6857 0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 0.6511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 1.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0128 0.6511 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7273 1.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0128 -0.1739 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7273 -0.5864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 -0.5864 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2983 -1.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 -0.1739 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 13 1 0 0 0 0 5 13 1 0 0 0 0 M END > DB01816 > (1s,6s,7r,8r,8ar)-1,6,7,8-Tetrahydroxyindolizidine > C8H15NO4 > 189.209 > 189.1001 > (1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol > InChI=1/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 > C1CN2CC(C(C(C2C1O)O)O)O > C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O $$$$ SDF file of DB01817 Threonine-Aspartic Ester 16 15 0 0 0 0 999 V2000 -0.9672 -0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 -0.1429 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3334 0.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 -0.0515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4588 -0.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 0.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 0.0400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8848 -0.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5186 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 1.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 0.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 0.2230 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8122 1.0463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 -0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 -1.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 0.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB01817 > Threonine-Aspartic Ester > C8H16N2O6 > 236.2224 > 236.1008 > 2-amino-3-(3-amino-3-carboxy-1-hydroxypropoxy)butanoic acid > InChI=1/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/f/h12,14H > CC(OC(O)CC(N)C(O)=O)C(N)C(O)=O > C[C@H](O[C@H](O)C[C@H](N)C(O)=O)[C@@H](N)C(O)=O $$$$ SDF file of DB01818 O3-Sulfonylgalactose 16 16 0 0 0 0 999 V2000 1.1164 -2.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -1.2117 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1164 -0.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 0.0258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8308 0.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 0.4383 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4019 1.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 0.0258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0271 0.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 1.2633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8521 1.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 1.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 2.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -0.7992 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0271 -1.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 9 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > DB01818 > O3-Sulfonylgalactose > C6H12O9S > 260.2191 > 260.0202 > [(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate > InChI=1/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3+,4-,5+,6-/m1/s1/f/h11H > C(C1C(C(C(C(O1)O)O)OS(=O)(=O)O)O)O > C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)OS(=O)(=O)O)O)O $$$$ SDF file of DB01819 Phosphoenolpyruvate 10 9 0 0 0 0 999 V2000 1.2681 1.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 0.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 -0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 -0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 0.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 0.0328 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 -0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 -0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > DB01819 > Phosphoenolpyruvate > C3H5O6P > 168.042 > 167.9824 > 2-phosphonooxyprop-2-enoic acid > InChI=1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/f/h4,6-7H > C=C(C(=O)O)OP(=O)(O)O > C=C(C(=O)O)OP(=O)(O)O $$$$ SDF file of DB01820 Compound 12, N-Acetyl-4-[(Carboxycarbonyl)(2-Carboxyphenyl)Amino]-N-Pentyl-1-Napthylalaniamide 39 41 0 0 0 0 999 V2000 2.4972 -6.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 -5.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 -5.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 -4.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 -3.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 -3.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -2.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -3.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.9144 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3607 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 1.7981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 2.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 3.0356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 1.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 1.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5041 2.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 2.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 1.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 2.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 3.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 3.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 3.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 3.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 3.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 4.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5041 0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5041 -0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 -1.5019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 -0.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 -0.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 14 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 11 35 4 0 0 0 0 30 35 4 0 0 0 0 9 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 M END > DB01820 > Compound 12, N-Acetyl-4-[(Carboxycarbonyl)(2-Carboxyphenyl)Amino]-N-Pentyl-1-Napthylalaniamide > C29H31N3O7 > 533.5723 > 533.2162 > 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]naphthalen-1-yl]-oxaloamino]benzoic acid > InChI=1/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m0/s1/f/h30-31,36,38H > CCCCCNC(=O)C(CC1=CC=C(C2=CC=CC=C12)N(C3=CC=CC=C3C(=O)O)C(=O)C(=O)O)NC(=O)C > CCCCCNC(=O)[C@H](CC1=CC=C(C2=CC=CC=C12)N(C3=CC=CC=C3C(=O)O)C(=O)C(=O)O)NC(=O)C $$$$ SDF file of DB01821 L-N(Omega)-Nitroarginine-2,4-L-Diaminobutyric Amide 22 21 0 0 0 0 999 V2000 -3.4956 -1.8530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 -1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -0.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 0.1758 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9583 0.5562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 -0.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 0.4928 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4941 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0198 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 -0.9020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 0.3026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4473 -0.1412 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4107 -0.9654 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1794 0.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3858 0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 0.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > DB01821 > L-N(Omega)-Nitroarginine-2,4-L-Diaminobutyric Amide > C10H22N8O4 > 318.3329 > 318.1764 > (2S)-2-amino-5-[(amino-nitramidomethylidene)amino]-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]pentanamide > InChI=1/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/t6-,7-/m0/s1/f/h16-17H,13-14H2/b15-10+ > C(CC(C(=O)NC(CCN)C(=O)N)N)CN=C(N)N[N+](=O)[O-] > C(C[C@@H](C(=O)N[C@@H](CCN)C(=O)N)N)CN=C(N)N[N+](=O)[O-] $$$$ SDF file of DB01822 Dithiane Diol 8 8 0 0 0 0 999 V2000 0.1786 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.7219 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2503 -0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > DB01822 > Dithiane Diol > C4H8O2S2 > 152.2351 > 151.9966 > (4R,5R)-dithiane-4,5-diol > InChI=1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1 > C1C(C(CSS1)O)O > C1[C@@H]([C@H](CSS1)O)O $$$$ SDF file of DB01823 Beta-D-Glucopyranose Spirohydantoin 17 18 0 0 0 0 999 V2000 1.7614 -1.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 -1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 -1.0431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6574 -0.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 0.3546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8900 0.6095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 1.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 1.6895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 1.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 1.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 0.1831 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2537 0.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -0.6015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7635 -0.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 -1.2146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6595 -1.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > DB01823 > Beta-D-Glucopyranose Spirohydantoin > C8H12N2O7 > 248.1901 > 248.0645 > (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione > InChI=1/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/t2-,3-,4+,5-,8+/m1/s1/f/h9-10H > C(C1C(C(C(C2(O1)C(=O)NC(=O)N2)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=O)N2)O)O)O)O $$$$ SDF file of DB01824 (3s)-Tetrahydrofuran-3-Yl (1r,2s)-3-[4-((1r)-2-{[(S)-Amino(Hydroxy)Methyl]Oxy}-2,3-Dihydro-1h-Inden-1-Yl)-2-Benzyl-3-Oxopyrrolidin-2-Yl]-1-Benzyl-2-Hydroxypropylcarbamate 46 51 0 0 0 0 999 V2000 -0.3194 3.9774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 3.2665 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9192 3.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3227 2.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 2.5503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6295 3.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 2.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 3.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 2.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 2.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 1.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 1.8895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3761 1.1224 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8686 0.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 -0.1837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 0.0429 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2254 -0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -1.1261 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0977 -1.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -1.3387 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7685 -0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 0.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 0.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 1.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 1.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -2.1505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 -2.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 -3.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 -3.4776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2557 -4.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 -4.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 -3.4969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 -3.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -1.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 -2.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 -1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 -1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 1.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 33 37 1 0 0 0 0 17 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 39 44 4 0 0 0 0 17 45 1 0 0 0 0 14 45 1 0 0 0 0 45 46 2 0 0 0 0 M END > DB01824 > (3s)-Tetrahydrofuran-3-Yl (1r,2s)-3-[4-((1r)-2-{[(S)-Amino(Hydroxy)Methyl]Oxy}-2,3-Dihydro-1h-Inden-1-Yl)-2-Benzyl-3-Oxopyrrolidin-2-Yl]-1-Benzyl-2-Hydroxypropylcarbamate > C36H43N3O7 > 629.7425 > 629.3101 > oxolan-3-yl N-[(2S,3S)-4-[(2S)-4-[(1S,2R)-2-(amino-hydroxymethoxy)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2-(phenylmethyl)pyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate > InChI=1/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26?,28u,29-,30-,31+,32+,34?,36-/m0/s1/f/h39H > C1COCC1OC(=O)NC(CC2=CC=CC=C2)C(CC3(C(=O)C(CN3)C4C(CC5=CC=CC=C45)OC(N)O)CC6=CC=CC=C6)O > C1COCC1OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@]3(C(=O)C(CN3)[C@@H]4[C@@H](CC5=CC=CC=C45)OC(N)O)CC6=CC=CC=C6)O $$$$ SDF file of DB01825 2-Amino-8-Methylquinazolin-4(3h)-One 13 14 0 0 0 0 999 V2000 0.8793 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 0.4760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 -0.7615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -0.7615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 4 0 0 0 0 6 13 4 0 0 0 0 M END > DB01825 > 2-Amino-8-Methylquinazolin-4(3h)-One > C9H9N3O > 175.1873 > 175.0746 > 2-amino-8-methyl-1H-quinazolin-4-one > InChI=1/C9H9N3O/c1-5-3-2-4-6-7(5)11-9(10)12-8(6)13/h2-4H,1H3,(H3,10,11,12,13)/f/h11H,10H2 > CC1=CC=CC2=C1NC(=NC2=O)N > CC1=CC=CC2=C1NC(=NC2=O)N $$$$ SDF file of DB01826 N-Butyl Isocyanide 6 5 0 0 0 0 999 V2000 -1.6970 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 -0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0487 0.2312 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8496 0.0330 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 M CHG 2 5 1 6 -1 M END > DB01826 > N-Butyl Isocyanide > C5H9N > 83.1317 > 83.0735 > 1-isocyanobutane > InChI=1/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3 > CCCC[N+]#[C-] > CCCC[N+]#[C-] $$$$ SDF file of DB01827 2,3,5,6-Tetrafluoro-4-Methoxy-Benzamide 20 20 0 0 0 0 0 0 0999 V2000 2.0000 0.6900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END > DB01827 > 2,3,5,6-Tetrafluoro-4-Methoxy-Benzamide > C8H5F4NO2 > 223.1244 > 223.0256 > 2,3,5,6-tetrafluoro-4-methoxybenzamide > InChI=1/C8H5F4NO2/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H2,13,14)/f/h13H2 > COC1=C(C(=C(C(=C1F)F)C(=O)N)F)F > COC1=C(C(=C(C(=C1F)F)C(=O)N)F)F $$$$ SDF file of DB01828 Methylamine 2 1 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > DB01828 > Methylamine > CH5N > 31.0571 > 31.0422 > methanamine > InChI=1/CH5N/c1-2/h2H2,1H3 > CN > CN $$$$ SDF file of DB01829 Desulfo-Coenzyme A 47 49 0 0 0 0 999 V2000 -1.5698 -7.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 -6.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 -6.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 -5.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 -5.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -5.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 -4.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -4.1296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 -3.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 -2.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7898 -2.9735 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4573 -3.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 -2.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -2.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 -0.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 -0.1765 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.6227 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 -0.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 0.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 1.1289 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.7059 1.7963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 1.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 1.7631 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1325 2.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 2.8431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1371 2.1756 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9621 2.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 1.5082 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9071 0.7236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 0.5521 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 1.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 0.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 3.6277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 4.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 4.9626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 4.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 5.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 5.9451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 4.7076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 3.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 3.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 3.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 29 38 1 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 1 0 0 0 0 42 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 38 47 4 0 0 0 0 41 47 4 0 0 0 0 M END > DB01829 > Desulfo-Coenzyme A > C21H36N7O16P3 > 735.4691 > 735.1431 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [[(3R)-4-[(3-ethylamino-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1/f/h23-24,33-34,36,38H,22H2 > CCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O > CCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O $$$$ SDF file of DB01830 {4-[2-Acetylamino-2-(3-Carbamoyl-2-Cyclohexylmethoxy-6,7,8,9-Tetrahydro-5h-Benzocyclohepten-5ylcarbamoyl)-Ethyl]-2-Phosphono-Phenyl}-Phosphonic Acid 45 48 0 0 0 0 999 V2000 0.3067 -2.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 -1.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 -2.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -1.0987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0354 -0.8555 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6402 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 -2.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -2.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 -3.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 -3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 -3.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 -2.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 -4.1476 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 -3.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -4.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -4.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -4.6339 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 -4.8175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 -4.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -5.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -0.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 0.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 0.5099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 1.3143 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6021 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 2.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 3.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 3.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 4.3036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7051 5.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4195 5.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 5.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 4.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4195 3.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 0.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 1.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 39 1 0 0 0 0 31 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 24 42 1 0 0 0 0 29 42 4 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 M END > DB01830 > {4-[2-Acetylamino-2-(3-Carbamoyl-2-Cyclohexylmethoxy-6,7,8,9-Tetrahydro-5h-Benzocyclohepten-5ylcarbamoyl)-Ethyl]-2-Phosphono-Phenyl}-Phosphonic Acid > C30H41N3O10P2 > 665.6082 > 665.2267 > [5-[(2S)-2-acetamido-3-[[(9S)-2-carbamoyl-3-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]amino]-3-oxopropyl]-2-phosphonophenyl]phosphonic acid > InChI=1/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25-/m0/s1/f/h32-33,37-38,40-41H,31H2 > CC(=O)NC(CC1=CC(=C(C=C1)P(=O)(O)O)P(=O)(O)O)C(=O)NC2CCCCC3=C2C=C(C(=C3)OCC4CCCCC4)C(=O)N > CC(=O)N[C@@H](CC1=CC(=C(C=C1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@H]2CCCCC3=C2C=C(C(=C3)OCC4CCCCC4)C(=O)N $$$$ SDF file of DB01831 Tryptophanyl-5'amp 37 41 0 0 0 0 999 V2000 0.1317 3.4186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 2.8055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2273 2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4823 3.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 4.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4823 5.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2669 4.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 5.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 4.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 4.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 3.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2669 4.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 2.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 1.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 1.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 1.0648 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.6811 1.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 0.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 0.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -0.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -1.1176 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3694 -1.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -2.4524 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6390 -2.1975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3064 -2.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -1.3725 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3064 -0.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -3.2371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 -4.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -4.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -5.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -5.9931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -5.4119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 -4.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 -3.9907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -3.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 7 12 4 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 1 0 0 0 0 32 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 28 37 4 0 0 0 0 31 37 4 0 0 0 0 M END > DB01831 > Tryptophanyl-5'amp > C21H24N7O8P > 533.4311 > 533.1424 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate > InChI=1/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1/f/h32H,23H2 > C1=CC=C2C(=C1)C(=CN2)CC(C(=O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)N > C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)N $$$$ SDF file of DB01832 4-[Hydroxy-[Methyl-Phosphinoyl]]-3-Oxo-Butanoic Acid 11 10 0 0 0 0 999 V2000 -2.0410 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 0.3191 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.5315 1.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -0.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4819 0.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -0.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 -0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -1.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 0.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB01832 > 4-[Hydroxy-[Methyl-Phosphinoyl]]-3-Oxo-Butanoic Acid > C5H9O5P > 180.0957 > 180.0188 > 4-(hydroxy-methylphosphoryl)-3-oxobutanoic acid > InChI=1/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H > CP(=O)(CC(=O)CC(=O)O)O > CP(=O)(CC(=O)CC(=O)O)O $$$$ SDF file of DB01833 L-2-Amino-4-(Guanidinooxy)Butyric Acid 12 11 0 0 0 0 999 V2000 -1.3099 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -0.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5954 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB01833 > L-2-Amino-4-(Guanidinooxy)Butyric Acid > C5H12N4O3 > 176.1738 > 176.0909 > (2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid > InChI=1/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1/f/h10H,7-8H2 > C(CON=C(N)N)C(C(=O)O)N > C(CON=C(N)N)[C@@H](C(=O)O)N $$$$ SDF file of DB01834 (9r,10r)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene 35 37 0 0 0 0 999 V2000 3.9602 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -2.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5313 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3879 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7556 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7556 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9602 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 11 25 1 0 0 0 0 20 25 4 0 0 0 0 8 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 M END > DB01834 > (9r,10r)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene > C24H27N3O7S > 501.5521 > 501.157 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18-,21+,22+/m0/s1/f/h26-27,29,33H > C1=CC=C2C(=C1)C(C(C3=CC=CC=C32)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O > C1=CC=C2C(=C1)[C@H]([C@@H](C3=CC=CC=C32)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O $$$$ SDF file of DB01835 4r-Fluoro-N6-Ethanimidoyl-L-Lysine 14 13 0 0 0 0 999 V2000 2.5917 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 -0.1372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -0.2287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 0.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 -0.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 0.0457 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2603 0.8690 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 -0.0457 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6863 0.7776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 -1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 -0.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB01835 > 4r-Fluoro-N6-Ethanimidoyl-L-Lysine > C8H16FN3O2 > 205.2299 > 205.1227 > (2S,4R)-2-amino-6-(1-aminoethylideneamino)-4-fluorohexanoic acid > InChI=1/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7+/m1/s1/f/h13H,10H2/b12-5+ > CC(=NCCC(CC(C(=O)O)N)F)N > CC(=NCC[C@H](C[C@@H](C(=O)O)N)F)N $$$$ SDF file of DB01836 [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone 34 38 0 0 0 0 999 V2000 4.9803 -3.1908 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2658 -2.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2658 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 -1.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -1.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 -2.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -3.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 -2.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 -3.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 -1.5408 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 -2.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -0.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -1.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 0.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -0.3033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -1.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 -1.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 0.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 -0.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 0.9342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4500 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 2.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 2.5842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 2.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 3.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 3.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 4.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 5.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 4.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 3.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 29 34 4 0 0 0 0 M END > DB01836 > [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone > C25H27ClN4O3S > 499.0249 > 498.1492 > [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone > InChI=1/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2 > C1CN(CCC1C(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl)C5=CC=NC=C5 > C1CN(CCC1C(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl)C5=CC=NC=C5 $$$$ SDF file of DB01837 O-Acetylserine 10 9 0 0 0 0 999 V2000 1.5004 0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.2888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6430 -1.1137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB01837 > O-Acetylserine > C5H9NO4 > 147.1293 > 147.0532 > 3-acetyloxy-2-aminopropanoic acid > InChI=1/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h8H > CC(=O)OCC(C(=O)O)N > CC(=O)OCC(C(=O)O)N $$$$ SDF file of DB01838 6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone 22 24 0 0 0 0 999 V2000 0.8119 -1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 -0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 0.3937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 -0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 -1.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 -0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 -1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 -2.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 -0.0187 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 1.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 1.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 2.4563 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 14 22 4 0 0 0 0 M END > DB01838 > 6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone > C16H10Br2O4 > 426.0562 > 423.8946 > 2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methylchromen-4-one > InChI=1/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3 > CC1=C(OC2=C(C1=O)C=C(C=C2)O)C3=CC(=C(C(=C3)Br)O)Br > CC1=C(OC2=C(C1=O)C=C(C=C2)O)C3=CC(=C(C(=C3)Br)O)Br $$$$ SDF file of DB01839 1,2-Propanediol 5 4 0 0 0 0 999 V2000 -0.1247 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -0.0540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0602 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > DB01839 > 1,2-Propanediol > C3H8O2 > 76.0944 > 76.0524 > propane-1,2-diol > InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 > CC(CO)O > CC(CO)O $$$$ SDF file of DB01840 2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate 15 14 0 0 0 0 999 V2000 3.4576 0.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 0.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -0.1342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3978 -0.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 0.2317 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5528 1.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -0.2256 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0282 -1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 0.0488 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 -0.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 0.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 0.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 M END > DB01840 > 2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate > C7H15O7P > 242.1636 > 242.0555 > [(E,3R,4S,5R)-3,4,5,7-tetrahydroxyhept-1-enyl]phosphonic acid > InChI=1/C7H15O7P/c8-3-1-5(9)7(11)6(10)2-4-15(12,13)14/h2,4-11H,1,3H2,(H2,12,13,14)/b4-2+/t5-,6-,7+/m1/s1/f/h12-13H > C(CO)C(C(C(C=CP(=O)(O)O)O)O)O > C(CO)[C@H]([C@@H]([C@@H](\C=C\P(=O)(O)O)O)O)O $$$$ SDF file of DB01841 4,6-Dideoxyglucose 10 10 0 0 0 0 999 V2000 -0.0000 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2475 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 0.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2475 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 0.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 M END > DB01841 > 4,6-Dideoxyglucose > C6H12O4 > 148.1571 > 148.0736 > (2S,3R,4S,6R)-6-methyloxane-2,3,4-triol > InChI=1/C6H12O4/c1-3-2-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1 > CC1CC(C(C(O1)O)O)O > C[C@@H]1C[C@@H]([C@H]([C@H](O1)O)O)O $$$$ SDF file of DB01842 3'-Phosphate-Adenosine-5'-Diphosphate 31 33 0 0 0 0 999 V2000 1.0975 -4.1556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 -3.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 -2.9181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 -2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 -1.6806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 -1.8382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8866 -2.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -2.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 -1.0535 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1717 -0.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 0.2813 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4016 1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 2.0221 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.1243 2.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4449 1.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 2.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 2.9783 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 3.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 2.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 3.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 0.0264 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1086 0.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 1.3318 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8429 1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 2.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -0.7986 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1086 -1.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 24 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB01842 > 3'-Phosphate-Adenosine-5'-Diphosphate > C10H16N5O13P3 > 507.181 > 506.9957 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1/f/h17-18,20-21,23H,11H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O $$$$ SDF file of DB01843 3-Amino-8,9,10-Trihydroxy-7-Hydroxymethyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione 18 19 0 0 0 0 999 V2000 -0.1413 -2.3367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 -1.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 -1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 -1.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 -0.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 -0.2172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6657 0.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 1.1806 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9628 1.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 1.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 1.3521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6512 2.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 0.7390 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7552 0.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -0.0456 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2454 -0.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 -0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 -0.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > DB01843 > 3-Amino-8,9,10-Trihydroxy-7-Hydroxymethyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione > C8H13N3O7 > 263.2047 > 263.0754 > (5S,7R,8S,9S,10R)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione > InChI=1/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/t2-,3-,4+,5-,8+/m1/s1/f/h10H > C(C1C(C(C(C2(O1)C(=O)N(C(=O)N2)N)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)N(C(=O)N2)N)O)O)O)O $$$$ SDF file of DB01844 Dimethylformamide 5 4 0 0 0 0 999 V2000 -0.1247 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -0.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > DB01844 > Dimethylformamide > C3H7NO > 73.0938 > 73.0528 > N,N-dimethylformamide > InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3 > CN(C)C=O > CN(C)C=O $$$$ SDF file of DB01845 N-Butylbenzene 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 M END > DB01845 > N-Butylbenzene > C10H14 > 134.2182 > 134.1096 > butylbenzene > InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3 > CCCCC1=CC=CC=C1 > CCCCC1=CC=CC=C1 $$$$ SDF file of DB01846 Oxidized Coenzyme A 49 51 0 0 0 0 999 V2000 2.7932 -1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8126 -0.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 0.1640 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.7193 0.0778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 0.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 0.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 1.4694 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.8025 2.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 0.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 1.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 2.1037 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2291 2.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 3.1836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0405 2.5162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8655 2.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 1.8488 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8105 1.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 0.8926 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 0.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 1.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 0.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 3.9683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 4.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 5.3031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 5.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 5.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 6.2857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 5.0482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 4.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 3.8107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 4.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 -2.6330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5539 -3.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 -2.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 -3.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 -4.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 -4.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -5.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 -4.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -6.1011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 -6.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -7.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 -7.5927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -8.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > DB01846 > Oxidized Coenzyme A > C21H36N7O17P3S > 783.5335 > 783.1101 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-4-[[3-(2-hydroxysulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl] hydrogen phosphate > InChI=1/C21H36N7O17P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-40)8-42-48(38,39)45-47(36,37)41-7-11-15(44-46(33,34)35)14(30)20(43-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,40H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1/f/h23-24,33-34,36,38H,22H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSO)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSO)O $$$$ SDF file of DB01847 N-Carbamyl-D-Valine 11 10 0 0 0 0 999 V2000 0.7384 -0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -1.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 0.0721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2808 0.6665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 0.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 -0.3243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 1.0629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 1.0629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 -0.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB01847 > N-Carbamyl-D-Valine > C6H12N2O3 > 160.1711 > 160.0848 > (2R)-2-(carbamoylamino)-3-methylbutanoic acid > InChI=1/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1/f/h8-9H,7H2 > CC(C)C(C(=O)O)NC(=O)N > CC(C)[C@H](C(=O)O)NC(=O)N $$$$ SDF file of DB01848 Isocitrate Calcium Complex 14 13 0 0 0 0 999 V2000 1.7553 0.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 -0.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 -1.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 -0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -0.0780 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6751 -0.2339 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9452 -1.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -1.1693 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 1.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 0.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 1.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 0.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB01848 > Isocitrate Calcium Complex > C6H7O7.Ca.H > 1-(calciooxy)propane-1,2,3-tricarboxylic acid > InChI=1/C6H7O7.Ca.H/c7-3(8)1-2(5(10)11)4(9)6(12)13;;/h2,4H,1H2,(H,7,8)(H,10,11)(H,12,13);;/q-1;+1;/f/h7,10,12H;; > OC(=O)CC(C(O[Ca])C(O)=O)C(O)=O > OC(=O)C[C@@H]([C@@H](O[Ca])C(O)=O)C(O)=O $$$$ SDF file of DB01849 3,4-Dihydrouracil 8 8 0 0 0 0 999 V2000 0.1786 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 M END > DB01849 > 3,4-Dihydrouracil > C4H6N2O2 > 114.1026 > 114.0429 > 1,3-diazinane-2,4-dione > InChI=1/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)/f/h5-6H > C1CNC(=O)NC1=O > C1CNC(=O)NC1=O $$$$ SDF file of DB01850 (2s,3s,8s,9s)-3-Amino-9-Methoxy-2,6,8-Trimethyl-10-Phenyldeca-4,6-Dienoic Acid 24 24 0 0 0 0 999 V2000 -0.0298 2.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 1.2891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4587 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 2.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 2.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 3.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 4.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 3.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 2.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 0.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4587 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 -0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 -2.4234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1136 -2.0109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 -3.2484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6847 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 -3.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -4.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB01850 > (2s,3s,8s,9s)-3-Amino-9-Methoxy-2,6,8-Trimethyl-10-Phenyldeca-4,6-Dienoic Acid > C20H28NO3- > 330.4412 > 330.2069 > (2S,3S,4E,6E,8R,9R)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate > InChI=1/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/p-1/b11-10+,14-12+/t15-,16+,18+,19-/m1/s1/fC20H28NO3/q-1 > CC(C=C(C)C=CC(C(C)C(=O)[O-])N)C(CC1=CC=CC=C1)OC > C[C@H](\C=C(/C)\C=C\[C@@H]([C@H](C)C(=O)[O-])N)[C@@H](CC1=CC=CC=C1)OC $$$$ SDF file of DB01851 Tetrabutylammonium Ion 17 16 0 0 0 0 999 V2000 -0.4149 2.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1685 2.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 1.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.0870 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1217 -0.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 -2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 1.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -1.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 1 5 1 M END > DB01851 > Tetrabutylammonium Ion > C16H36N+ > 242.4637 > 242.2848 > tetrabutylazanium > InChI=1/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 > CCCC[N+](CCCC)(CCCC)CCCC > CCCC[N+](CCCC)(CCCC)CCCC $$$$ SDF file of DB01852 Kaempherol 21 23 0 0 0 0 999 V2000 3.2662 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 -0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 13 20 4 0 0 0 0 20 21 1 0 0 0 0 8 21 1 0 0 0 0 M END > DB01852 > Kaempherol > C15H10O6 > 286.2363 > 286.0477 > 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one > InChI=1/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H > C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O > C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O $$$$ SDF file of DB01853 Bacteriochlorophyll A 66 74 0 0 0 0 999 V2000 4.2559 3.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 3.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 4.3576 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4534 5.0104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9970 5.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 4.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 5.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 4.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1901 3.9587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 3.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 3.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8324 1.7099 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4142 1.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 1.2564 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5685 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 0.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -0.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 -0.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 -2.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 -2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 -3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 -5.0771 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6477 -4.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 -5.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 -6.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 -7.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 -7.7288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7105 -7.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8277 -8.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4765 -9.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3595 -9.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0082 -10.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 -10.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 -11.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 2.5408 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9153 3.3051 0.0000 Mg 0 0 3 0 0 0 0 0 0 0 0 0 1.5731 2.7515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 2.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 3.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 3.9295 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4529 3.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 0.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 0.8644 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4790 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 -0.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 -0.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 -1.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 1.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7675 2.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 2.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 4.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 4.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 5.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 5.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 6.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 6.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 15 41 1 0 0 0 0 41 42 2 0 0 0 0 12 42 1 0 0 0 0 42 43 1 0 0 0 0 9 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 3 47 1 0 0 0 0 47 48 2 0 0 0 0 6 48 1 0 0 0 0 43 48 1 0 0 0 0 45 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 53 58 1 0 0 0 0 41 58 1 0 0 0 0 58 59 2 0 0 0 0 44 59 1 0 0 0 0 50 59 1 0 0 0 0 49 60 1 0 0 0 0 10 61 4 0 0 0 0 61 62 1 0 0 0 0 61 63 4 0 0 0 0 8 63 4 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 M CHG 2 42 1 48 1 M END > DB01853 > Bacteriochlorophyll A > C55H74MgN4O6 > 911.5043 > 910.5459 > 17-acetyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-(3-oxo-3-{[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25$l^{5},26$l^{5},27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),14,16,18,20,24-nonaene-25,26-bis(ylium) > InChI=1/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1/fC55H74N4O6.Mg/q-2;m/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-; > CCC1C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C(=O)C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C.[Mg+2] > CC[C@@H]1[C@H](C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C(=O)C)C)C)CCC(=O)OC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Mg+2] $$$$ SDF file of DB01854 5-Bromonicotinamide 10 10 0 0 0 0 999 V2000 -0.5716 -1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.9075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.3200 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 4 10 4 0 0 0 0 M END > DB01854 > 5-Bromonicotinamide > C6H5BrN2O > 201.0207 > 199.9585 > 5-bromopyridine-3-carboxamide > InChI=1/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)/f/h8H2 > C1=C(C=NC=C1Br)C(=O)N > C1=C(C=NC=C1Br)C(=O)N $$$$ SDF file of DB01855 5-(Hydroxy-Methyl-Amino)-3-Methyl-Pyrrolidine-2-Carboxylic Acid 12 12 0 0 0 0 999 V2000 -0.8768 -1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3663 -0.7295 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4581 -0.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 0.0126 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0952 0.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 0.0644 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3647 0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 -0.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 1.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 0.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 -0.3386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > DB01855 > 5-(Hydroxy-Methyl-Amino)-3-Methyl-Pyrrolidine-2-Carboxylic Acid > C7H15N2O3- > 175.2056 > 175.1083 > hydroxy-[(2R,3R,5R)-5-(hydroxy-methylamino)-3-methylpyrrolidin-2-yl]methanolate > InChI=1/C7H15N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-8,10,12H,3H2,1-2H3/q-1/t4-,5-,6-,7?/m1/s1 > CC1CC(NC1C(O)[O-])N(C)O > C[C@@H]1C[C@H](N[C@H]1C(O)[O-])N(C)O $$$$ SDF file of DB01856 Pimelic Acid 11 10 0 0 0 0 999 V2000 2.1434 0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB01856 > Pimelic Acid > C7H12O4 > 160.1678 > 160.0736 > heptanedioic acid > InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/f/h8,10H > C(CCC(=O)O)CCC(=O)O > C(CCC(=O)O)CCC(=O)O $$$$ SDF file of DB01857 Phosphoaspartate 13 12 0 0 0 0 999 V2000 1.0798 0.9487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 0.1265 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4695 -0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 0.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 -0.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -0.1084 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 -0.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 0.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 -0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 -1.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 0.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB01857 > Phosphoaspartate > C4H8NO7P > 213.0826 > 213.0038 > 2-amino-4-oxo-4-(phosphonooxy)butanoic acid > InChI=1/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/f/h7,9-10H > NC(CC(=O)OP(O)(O)=O)C(O)=O > N[C@@H](CC(=O)OP(O)(O)=O)C(O)=O $$$$ SDF file of DB01858 [1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate 32 34 0 0 0 0 999 V2000 -1.9437 0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 -1.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 -1.1262 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9690 -0.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 0.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 0.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 1.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 2.4593 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6848 2.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 3.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 3.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 2.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 2.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 3.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 3.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 3.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 3.8323 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 -1.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -1.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 -2.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 -2.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -3.2523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 -3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 -4.0995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 -4.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 -5.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 -4.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 16 22 4 0 0 0 0 5 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 28 32 4 0 0 0 0 M END > DB01858 > [1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate > C23H29FN4O4 > 444.4992 > 444.2173 > [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(2H-pyrazol-3-ylamino)heptan-3-yl]carbamate > InChI=1/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1/f/h26-28H > CCCCC(C(=O)C(=O)NC1=CC=NN1)NC(=O)OCC2(CCC2)CC3=CC=C(C=C3)F > CCCC[C@@H](C(=O)C(=O)NC1=CC=NN1)NC(=O)OCC2(CCC2)CC3=CC=C(C=C3)F $$$$ SDF file of DB01859 4-Diphosphocytidyl-2-C-Methyl-D-Erythritol 2-Phosphate 37 38 0 0 0 0 999 V2000 -3.5033 -2.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 -1.6475 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2771 -1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 -1.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 -1.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 -0.2498 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.9719 0.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 -0.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 0.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 -2.2606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5931 -3.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 -2.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 -2.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 -2.5307 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0007 -3.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 -1.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 -2.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 -1.5745 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.6743 -1.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -1.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 -0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 0.6078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6322 0.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 1.6878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8476 1.9427 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5926 2.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 1.2753 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4624 1.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 2.1727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 1.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 2.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6345 3.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 3.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 3.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 3.6275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 35 36 2 0 0 0 0 33 37 1 0 0 0 0 M END > DB01859 > 4-Diphosphocytidyl-2-C-Methyl-D-Erythritol 2-Phosphate > C14H26N3O17P3 > 601.2874 > 601.0475 > [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxybutoxy]-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11-,12-,14+/m1/s1/f/h23-24,26,28H,15H2 > CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O > C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O $$$$ SDF file of DB01860 Cordycepin Triphosphate 30 32 0 0 0 0 999 V2000 0.3312 -4.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -3.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -3.0139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -2.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -1.7764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -2.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 -1.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 -2.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 -3.2689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -3.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 -1.1494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9379 -0.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 0.1855 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1679 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 1.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 1.9263 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.8906 2.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 1.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 2.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 2.8824 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.7844 3.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 2.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 3.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 2.4409 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 2.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 1.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 -0.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 -0.8944 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8749 -1.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 11 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > DB01860 > Cordycepin Triphosphate > C10H16N5O12P3 > 491.1816 > 491.0008 > [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate > InChI=1/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1/f/h17-18,20,22H,11H2 > C1C(OC(C1O)N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O > C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB01861 Glucose-Uridine-C1,5'-Diphosphate 36 38 0 0 0 0 999 V2000 -4.1516 -2.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 -1.6578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5377 -2.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -2.0993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1787 -2.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -2.5409 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.2002 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -1.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -2.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -1.5848 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.4748 -1.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 -1.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 -0.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 0.5976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4326 0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 1.6775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6480 1.9325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3931 2.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 1.2650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6619 1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 2.1624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 1.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 3.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 3.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 3.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 -1.3147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6688 -1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -0.7016 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7729 0.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -0.8732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3868 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > DB01861 > Glucose-Uridine-C1,5'-Diphosphate > C15H24N2O17P2 > 566.3018 > 566.055 > [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate > InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1/f/h16,26,28H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O $$$$ SDF file of DB01862 1-(Isopropylthio)-Beta-Galactopyranside 15 15 0 0 0 0 999 V2000 1.1908 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.2925 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.4675 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4763 -0.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.7700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1908 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.1825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2382 2.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.7700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6671 1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.0550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6671 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > DB01862 > 1-(Isopropylthio)-Beta-Galactopyranside > C9H18O5S > 238.3012 > 238.0875 > (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol > InChI=1/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 > CC(C)SC1C(C(C(C(O1)CO)O)O)O > CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB01863 Inositol 1,3,4,5-Tetrakisphosphate 28 28 0 0 0 0 999 V2000 0.2041 -1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -1.0902 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9186 -0.6777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6331 -1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -1.9152 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 -1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 -1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -2.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 0.1473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6331 0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 0.5598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2041 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 1.7973 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 2.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 1.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 0.1473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2248 0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 1.3848 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -0.6777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2248 -1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -0.6777 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 -1.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 0.0368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 -0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 17 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 M END > DB01863 > Inositol 1,3,4,5-Tetrakisphosphate > C6H16O18P4 > 500.0755 > 499.9287 > [(2S,3S,5S,6R)-3,5-dihydroxy-2,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate > InChI=1/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3?,4-,5+,6?/m0/s1/f/h9-10,12-13,15-16,18-19H > C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O > [C@@H]1(C([C@@H]([C@H](C([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O $$$$ SDF file of DB01864 5'-Guanosine-Diphosphate-Monothiophosphate 32 34 0 0 0 0 999 V2000 1.7949 -1.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -1.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -3.2263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -3.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -4.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -2.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -1.1068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9031 -0.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 0.2280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1331 1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 1.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 1.9688 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.8558 2.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 2.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 2.9250 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8192 3.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 2.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 3.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 2.4834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 3.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 1.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 1.8703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -0.0269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8401 0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -0.8519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8401 -1.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 14 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > DB01864 > 5'-Guanosine-Diphosphate-Monothiophosphate > C10H16N5O13P3S > 539.246 > 538.9678 > [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (dihydroxyphosphinothioyloxy-hydroxyphosphoryl) hydrogen phosphate > InChI=1/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h13,19,21,23-24H,11H2 > C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)NC(=NC2=O)N $$$$ SDF file of DB01865 3-(6-Aminopyridin-3-Yl)-N-Methyl-N-[(1-Methyl-1h-Indol-2-Yl)Methyl]Acrylamide 24 26 0 0 0 0 999 V2000 -0.4165 0.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -0.3563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4165 -1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 -0.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 -1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 -1.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 -1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -1.7382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 -2.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 -1.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 0.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0585 0.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 1.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 2.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 3.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 2.5016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0585 1.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 M END > DB01865 > 3-(6-Aminopyridin-3-Yl)-N-Methyl-N-[(1-Methyl-1h-Indol-2-Yl)Methyl]Acrylamide > C19H20N4O > 320.3883 > 320.1637 > (E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide > InChI=1/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+/f/h20H2 > CN1C2=CC=CC=C2C=C1CN(C)C(=O)C=CC3=CN=C(C=C3)N > CN1C2=CC=CC=C2C=C1CN(C)C(=O)\C=C\C3=CN=C(C=C3)N $$$$ SDF file of DB01866 RU79256 14 14 0 0 0 0 999 V2000 -1.4800 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -0.4420 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0510 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -0.8545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 -0.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 -1.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 M END > DB01866 > RU79256 > C8H8O5S > 216.2111 > 216.0092 > (2R)-2-phenyl-2-sulfoacetic acid > InChI=1/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/t7-/m1/s1/f/h9,11H > C1=CC=C(C=C1)C(C(=O)O)S(=O)(=O)O > C1=CC=C(C=C1)[C@H](C(=O)O)S(=O)(=O)O $$$$ SDF file of DB01867 Ethylene Glycol 4 3 0 0 0 0 999 V2000 -1.0717 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > DB01867 > Ethylene Glycol > C2H6O2 > 62.0678 > 62.0368 > ethane-1,2-diol > InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2 > C(CO)O > C(CO)O $$$$ SDF file of DB01868 Glycyl-L-a-Aminopimelyl-E-(D-2-Aminoethyl)Phosphonate 21 20 0 0 0 0 999 V2000 -3.2490 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -0.2506 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4803 0.1298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 -1.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 0.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 -0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 -0.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8023 -0.0604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4978 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 0.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 -0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 -0.1872 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8389 0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 1.2076 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5710 1.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9079 0.1932 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.8713 1.0174 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6399 -0.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 3 15 1 17 -1 20 -1 M END > DB01868 > Glycyl-L-a-Aminopimelyl-E-(D-2-Aminoethyl)Phosphonate > C11H20N3O6P > 321.2668 > 321.109 > (2S)-2-[(2-azaniumylacetyl)amino]-7-[[(1S)-1-(oxido-oxophosphaniumyl)ethyl]amino]-7-oxoheptanoate > InChI=1/C11H20N3O6P/c1-7(21(19)20)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/t7-,8-/m0/s1/f/h12-14H > CC(NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+])[P+](=O)[O-] > C[C@@H](NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+])[P+](=O)[O-] $$$$ SDF file of DB01869 Rhamnose 11 11 0 0 0 0 999 V2000 0.1299 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5588 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 -0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB01869 > Rhamnose > C6H12O5 > 164.1565 > 164.0685 > 2,3,4,5-tetrahydroxyhexanal > InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3 > CC(C(C(C(C=O)O)O)O)O > CC(C(C(C(C=O)O)O)O)O $$$$ SDF file of DB01870 1,4-Dithio-Alpha-D-Mannose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB01870 > 1,4-Dithio-Alpha-D-Mannose > C6H12O4S2 > 212.2871 > 212.0177 > (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis-sulfanyloxane-3,4-diol > InChI=1/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6-/m1/s1 > C(C1C(C(C(C(O1)S)O)O)S)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S)O)O)S)O $$$$ SDF file of DB01871 [1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester 34 36 0 0 0 0 999 V2000 0.5076 3.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 3.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 2.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 1.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 1.9290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6358 2.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 3.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 3.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 4.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 4.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 4.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 3.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 1.1040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 0.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 1.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -0.1335 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9214 -0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 -1.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 -2.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -3.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -2.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -1.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 -0.5460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 -1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 -1.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 -1.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 -2.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 -3.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 -3.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -4.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 -3.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 -3.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -2.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 29 34 4 0 0 0 0 M END > DB01871 > [1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester > C27H28N2O5 > 460.5216 > 460.1998 > phenylmethyl N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate > InChI=1/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1/f/h28-29H > C1=CC=C(C=C1)CC(C(=O)CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3 > C1=CC=C(C=C1)C[C@@H](C(=O)CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3 $$$$ SDF file of DB01872 Acetylgalactosamine-4-Sulfate 19 19 0 0 0 0 999 V2000 -0.9401 -1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -2.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -2.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 -1.7586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 -0.9336 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2033 -0.5211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9178 -0.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 0.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 0.7164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4888 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 1.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 0.3039 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9401 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 1.5414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7651 1.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 1.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 2.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -0.5211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9401 -0.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 12 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB01872 > Acetylgalactosamine-4-Sulfate > C8H15NO9S > 301.271 > 301.0468 > [(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate > InChI=1/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1/f/h9,14H > CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O > CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O $$$$ SDF file of DB01873 Epothilone D 34 35 0 0 0 0 999 V2000 0.4133 -3.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 -3.1036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0955 -2.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 -2.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 -0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 0.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 1.0174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0294 1.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 0.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 1.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -0.3296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6336 0.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -1.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 -0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 -1.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -2.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -2.6026 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7787 -3.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 -3.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7743 -3.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 2.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 3.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 4.2785 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 4.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 5.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2616 3.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 -0.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 9 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 1 0 0 0 0 31 33 4 0 0 0 0 28 33 4 0 0 0 0 6 34 1 0 0 0 0 M END > DB01873 > Epothilone D > C27H41NO5S > 491.6831 > 491.2705 > (4S,7R,8S,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione > InChI=1/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13u/t17-,19+,22u,23-,25-/m0/s1 > CC1CCCC(=CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C > C[C@H]1CCC/C(=C\CC(OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C $$$$ SDF file of DB01874 Tropinone 10 11 0 0 0 0 999 V2000 -1.0498 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 0.5089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2265 1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 1.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 0.3444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3870 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 -0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 -1.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 -0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 10 1 0 0 0 0 M END > DB01874 > Tropinone > C8H13NO > 139.1949 > 139.0997 > 8-methyl-8-azabicyclo[3.2.1]octan-3-one > InChI=1/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3 > CN1C2CCC1CC(=O)C2 > CN1C2CCC1CC(=O)C2 $$$$ SDF file of DB01875 8-Azaxanthine 11 12 0 0 0 0 999 V2000 1.7520 -0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 M END > DB01875 > 8-Azaxanthine > C4H3N5O2 > 153.0989 > 153.0287 > 2,3-dihydrotriazolo[4,5-e]pyrimidine-5,7-dione > InChI=1/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)/f/h6,8-9H > C12=NNNC1=NC(=O)NC2=O > C12=NNNC1=NC(=O)NC2=O $$$$ SDF file of DB01876 Bis(5-Amidino-2-Benzimidazolyl)Methanone 26 29 0 0 0 0 999 V2000 3.5090 -2.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 -1.4529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -0.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0961 -1.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -1.7078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7289 -1.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 -1.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 -0.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 0.4277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 1.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 2.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 1.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 0.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 -0.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 3.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 3.4548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 3.4548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 4 0 0 0 0 15 23 4 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > DB01876 > Bis(5-Amidino-2-Benzimidazolyl)Methanone > C17H14N8O > 346.3461 > 346.1291 > 2-(6-carbamimidoyl1H-benzimidazole-2-carbonyl)-3H-benzimidazole-5-carboximidamide > InChI=1/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/f/h18,20,24-25H,19,21H2/b18-14-,20-15- > C1=CC2=C(C=C1C(=N)N)NC(=N2)C(=O)C3=NC4=C(N3)C=C(C=C4)C(=N)N > C1=CC2=C(C=C1C(=N)N)NC(=N2)C(=O)C3=NC4=C(N3)C=C(C=C4)C(=N)N $$$$ SDF file of DB01877 N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide 23 24 0 0 0 0 999 V2000 -0.0324 -4.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 -3.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 -2.7623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 -1.9777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7101 -1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 -0.8977 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0745 -0.6428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 -1.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 0.1418 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 -0.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 0.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 0.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 2.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 3.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 3.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 1.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 1.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 -0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 0.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 -0.7484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 -0.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 4 0 0 0 0 18 19 4 0 0 0 0 12 19 4 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB01877 > N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide > C13H19N3O6S > 345.3715 > 345.0995 > (2R)-N-hydroxy-4-(methoxyamino)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide > InChI=1/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9?,12-/m1/s1/f/h14H > COC1=CC=C(C=C1)S(=O)(=O)N2CC(CC2C(=O)NO)NOC > COC1=CC=C(C=C1)S(=O)(=O)N2CC(C[C@@H]2C(=O)NO)NOC $$$$ SDF file of DB01878 Benzophenone 14 15 0 0 0 0 999 V2000 -1.2758 -0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 2 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 M END > DB01878 > Benzophenone > C13H10O > 182.2179 > 182.0732 > di(phenyl)methanone > InChI=1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H > C1=CC=C(C=C1)C(=O)C2=CC=CC=C2 > C1=CC=C(C=C1)C(=O)C2=CC=CC=C2 $$$$ SDF file of DB01879 (S)-2-{Methyl-[2-(Naphthalene-2-Sulfonylamino)-5-(Naphthalene-2-Sulfonyloxy)-Benzoyl]-Amino}-Succinicacid 46 50 0 0 0 0 999 V2000 -1.2736 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 1.2554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 2.0804 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2736 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 3.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 3.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 3.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 2.0804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 3.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 1.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 -1.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 -1.2196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 -1.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 -0.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1315 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8460 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5604 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5604 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8460 -1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1315 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 -1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 0.0179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 -0.3946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 0.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -1.1090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 -2.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -2.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 -1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 28 29 4 0 0 0 0 20 29 4 0 0 0 0 15 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 13 32 4 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 40 45 4 0 0 0 0 45 46 4 0 0 0 0 37 46 4 0 0 0 0 M END > DB01879 > (S)-2-{Methyl-[2-(Naphthalene-2-Sulfonylamino)-5-(Naphthalene-2-Sulfonyloxy)-Benzoyl]-Amino}-Succinicacid > C32H26N2O10S2 > 662.6862 > 662.1029 > (2S)-2-[methyl-[2-(naphthalen-2-ylsulfonylamino)-5-naphthalen-2-ylsulfonyloxybenzoyl]amino]butanedioic acid > InChI=1/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/t29-/m0/s1/f/h35,38H > CN(C(CC(=O)O)C(=O)O)C(=O)C1=C(C=CC(=C1)OS(=O)(=O)C2=CC3=CC=CC=C3C=C2)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4 > CN([C@@H](CC(=O)O)C(=O)O)C(=O)C1=C(C=CC(=C1)OS(=O)(=O)C2=CC3=CC=CC=C3C=C2)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4 $$$$ SDF file of DB01880 3,4-Dihydroxycinnamic Acid 13 13 0 0 0 0 999 V2000 -0.1099 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 6 13 4 0 0 0 0 M END > DB01880 > 3,4-Dihydroxycinnamic Acid > C9H8O4 > 180.1574 > 180.0423 > (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid > InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-/f/h12H > C1=CC(=C(C=C1C=CC(=O)O)O)O > C1=CC(=C(C=C1\C=C/C(=O)O)O)O $$$$ SDF file of DB01881 2-Methylpentane-1,2,4-Triol 9 8 0 0 0 0 999 V2000 0.5042 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.3175 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7417 0.3175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -0.3969 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3208 -1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 0.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 0.3175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > DB01881 > 2-Methylpentane-1,2,4-Triol > C6H14O3 > 134.1736 > 134.0943 > (2S,4S)-2-methylpentane-1,2,4-triol > InChI=1/C6H14O3/c1-5(8)3-6(2,9)4-7/h5,7-9H,3-4H2,1-2H3/t5-,6-/m0/s1 > CC(CC(C)(CO)O)O > C[C@@H](C[C@@](C)(CO)O)O $$$$ SDF file of DB01882 (2s)-2-Amino-4-(Methylsulfanyl)-1-Pyridin-2-Ylbutane-1,1-Diol 15 15 0 0 0 0 999 V2000 -1.1908 -3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -2.3925 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.7425 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9526 -1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 2.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 M END > DB01882 > (2s)-2-Amino-4-(Methylsulfanyl)-1-Pyridin-2-Ylbutane-1,1-Diol > C10H16N2O2S > 228.3112 > 228.0932 > (2S)-2-amino-4-methylsulfanyl-1-pyridin-2-ylbutane-1,1-diol > InChI=1/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3/t8-/m0/s1 > CSCCC(C(C1=CC=CC=N1)(O)O)N > CSCC[C@@H](C(C1=CC=CC=N1)(O)O)N $$$$ SDF file of DB01883 N-(Sulfanylacetyl)Tyrosylprolylmethioninamide 32 33 0 0 0 0 999 V2000 1.6947 -5.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -4.5310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3976 -3.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 -2.5202 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3555 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -1.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 -0.3379 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8430 -0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 0.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 0.3296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 0.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 -0.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 1.0440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4891 1.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 3.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 1.7585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 0.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 2.4730 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2935 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 -2.0786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -3.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END > DB01883 > N-(Sulfanylacetyl)Tyrosylprolylmethioninamide > C21H30N4O5S2 > 482.6167 > 482.1658 > (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide > InChI=1/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)/t15-,16-,17-/m0/s1/f/h23-24H,22H2 > CSCCC(C(=O)N)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)NC(=O)CS > CSCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CS $$$$ SDF file of DB01884 2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One 12 12 0 0 0 0 999 V2000 -1.5553 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4722 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -0.1332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6367 -0.9540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 1.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 0.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 -0.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 M END > DB01884 > 2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One > C9H18N2O > 170.252 > 170.1419 > (2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one > InChI=1/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1 > CC(C)C(C(=O)N1CCCC1)N > CC(C)[C@@H](C(=O)N1CCCC1)N $$$$ SDF file of DB01885 D-Galctopyranosyl-1-On 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB01885 > D-Galctopyranosyl-1-On > C6H10O6 > 178.14 > 178.0477 > (3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one > InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1 > C(C1C(C(C(C(=O)O1)O)O)O)O > C([C@@H]1[C@@H]([C@@H]([C@H](C(=O)O1)O)O)O)O $$$$ SDF file of DB01887 Inhibitor BEA369 45 49 0 0 0 0 999 V2000 1.7625 -4.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 -4.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -4.4923 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3414 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -3.4123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9281 -4.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -4.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 -2.6277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -2.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 -1.2300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2080 -1.0585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -1.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6290 -0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1810 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 -1.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1191 -2.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -0.6169 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9579 -0.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 0.1677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9109 0.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 0.7808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2550 0.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 1.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 1.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 1.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 2.1785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 2.9632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9751 3.6306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8001 3.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 4.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 4.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 2.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 3.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 24 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 36 45 1 0 0 0 0 40 45 4 0 0 0 0 M END > DB01887 > Inhibitor BEA369 > C38H40N2O8 > 652.7328 > 652.2785 > (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)hexanediamide > InChI=1/C38H40N2O8/c41-29-19-25-15-7-9-17-27(25)31(29)39-37(45)35(47-21-23-11-3-1-4-12-23)33(43)34(44)36(48-22-24-13-5-2-6-14-24)38(46)40-32-28-18-10-8-16-26(28)20-30(32)42/h1-18,29-36,41-44H,19-22H2,(H,39,45)(H,40,46)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1/f/h39-40H > C1C(C(C2=CC=CC=C21)NC(=O)C(C(C(C(C(=O)NC3C(CC4=CC=CC=C34)O)OCC5=CC=CC=C5)O)O)OCC6=CC=CC=C6)O > C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)OCC5=CC=CC=C5)O)O)OCC6=CC=CC=C6)O $$$$ SDF file of DB01888 4-[5-(Trans-4-Aminocyclohexylamino)-3-Isopropylpyrazolo[1,5-a]Pyrimidin-7-Ylamino]-N,N-Dimethylbenzenesulfonamide 33 36 0 0 0 0 999 V2000 0.7106 -3.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 -2.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 -2.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 -0.3268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 -0.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 -0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 0.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 1.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 1.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 2.3058 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 3.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 2.7183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 3.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 -1.8192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6348 -1.4067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6348 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0637 -0.5817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7782 -0.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0637 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -1.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 -1.8192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 8 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 25 31 1 0 0 0 0 23 32 4 0 0 0 0 32 33 4 0 0 0 0 4 33 4 0 0 0 0 7 33 4 0 0 0 0 M END > DB01888 > 4-[5-(Trans-4-Aminocyclohexylamino)-3-Isopropylpyrazolo[1,5-a]Pyrimidin-7-Ylamino]-N,N-Dimethylbenzenesulfonamide > C23H33N7O2S > 471.6188 > 471.2416 > 4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-ylpyrazolo[5,1-b]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide > InChI=1/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/f/h26H > CC(C)C1=C2N=C(C=C(N2N=C1)NC3=CC=C(C=C3)S(=O)(=O)N(C)C)NC4CCC(CC4)N > CC(C)C1=C2N=C(C=C(N2N=C1)NC3=CC=C(C=C3)S(=O)(=O)N(C)C)NC4CCC(CC4)N $$$$ SDF file of DB01889 16,17-Androstene-3-Ol 20 23 0 0 0 0 999 V2000 1.3026 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 1.0107 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6469 1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 0.1857 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6469 -0.2268 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6469 -1.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -1.0518 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4965 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -1.0518 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9254 -1.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4965 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -0.2268 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7820 0.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 0.1857 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1460 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 0.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 1.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 2 20 1 0 0 0 0 M END > DB01889 > 16,17-Androstene-3-Ol > C19H30O > 274.4409 > 274.2297 > (3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol > InChI=1/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1 > CC12CCC3C(C1CC=C2)CCC4C3(CCC(C4)O)C > C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C $$$$ SDF file of DB01890 Deoxy-Bigchap 60 63 0 0 0 0 999 V2000 -1.0308 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 0.5719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3282 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5832 -0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 -0.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 0.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 -1.3404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 -1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -2.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -2.2236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 -2.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4319 -2.6651 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6869 -1.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 -3.2782 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7290 -4.0629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 -3.1067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0459 -2.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 -3.7198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0880 -4.5044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1499 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7020 -4.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 -1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0041 -0.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 -1.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 -0.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 -0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -1.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 -0.0157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4672 0.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5291 -0.1873 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7840 -0.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 0.4258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8262 1.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8881 0.2543 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1430 -0.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4401 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2471 0.6959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 1.3565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2488 2.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 2.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 2.4364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2328 2.8489 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2328 3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 4.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 3.6739 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3762 4.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 3.6739 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.8051 4.0864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3762 2.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 2.8489 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6617 2.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 2.4364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9472 1.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 1.1989 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2328 0.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 1.6114 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5770 0.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 7 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 2 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 47 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 44 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 40 59 1 0 0 0 0 43 59 1 0 0 0 0 59 60 1 0 0 0 0 M END > DB01890 > Deoxy-Bigchap > C42H75N3O15 > 862.056 > 861.5198 > (2R,3S,4R,5R)-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide > InChI=1/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1/f/h43-44H > CC(CCC(=O)N(CCCNC(=O)C(C(C(C(CO)O)O)O)O)CCCNC(=O)C(C(C(C(CO)O)O)O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C > C[C@H](CCC(=O)N(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C $$$$ SDF file of DB01891 Tl-3-093 33 34 0 0 0 0 999 V2000 1.3207 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3207 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 -0.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1083 -0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 1.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5372 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 4.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 4.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3207 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3207 -2.6625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6062 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3207 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3207 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7496 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7496 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 M END > DB01891 > Tl-3-093 > C25H33N3O5 > 455.5466 > 455.242 > phenylmethyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate > InChI=1/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1/f/h26-28H > CC(C)C(C(=O)NC(CC1=CC=CC=C1)CO)NC(=O)C(C)NC(=O)OCC2=CC=CC=C2 > CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)CO)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2 $$$$ SDF file of DB01892 Hyperforin 39 40 0 0 0 0 999 V2000 1.8159 0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 -0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 -0.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -1.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 0.0616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4634 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 1.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9187 1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 2.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 1.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 1.0234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1071 1.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 2.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 3.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 3.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 3.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 -0.7297 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4747 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -1.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 -1.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 -2.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 -0.7096 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7944 -1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 -2.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -3.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 -3.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 -4.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 0.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 0.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 23 29 1 0 0 0 0 6 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 16 37 1 0 0 0 0 6 37 1 0 0 0 0 37 38 2 0 0 0 0 7 39 1 0 0 0 0 M END > DB01892 > Hyperforin > C35H52O4 > 536.785 > 536.3866 > (1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione > InChI=1/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1 > CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C > CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C $$$$ SDF file of DB01893 N6-Benzyl Adenosine-5'-Diphosphate 34 37 0 0 0 0 999 V2000 2.4229 -1.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -1.4389 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7554 -0.6139 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4229 -0.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 -0.3589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4859 -1.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 -1.6938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7159 -2.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 -2.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -3.4346 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.4386 -3.6895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 -3.1797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -4.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 -4.3907 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 -5.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 -3.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 -4.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7159 0.4257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 1.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7159 1.7606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 1.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 2.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 3.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 3.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 4.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 5.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 5.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 5.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 4.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 1.5056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 0.2681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 5 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 22 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 18 34 4 0 0 0 0 21 34 4 0 0 0 0 M END > DB01893 > N6-Benzyl Adenosine-5'-Diphosphate > C17H21N5O10P2 > 517.3237 > 517.0764 > [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C17H21N5O10P2/c23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1/f/h18,25-26,28H > C1=CC=C(C=C1)CNC2=NC=NC3=C2N=CN3C4C(C(C(O4)COP(=O)(O)OP(=O)(O)O)O)O > C1=CC=C(C=C1)CNC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)O)O)O $$$$ SDF file of DB01894 5-N-Acetyl-Alpha-D-Neuraminic Acid 21 21 0 0 0 0 999 V2000 -0.4617 -1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -1.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -2.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -1.4002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -0.5752 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3797 -0.1627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0942 -0.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 1.0748 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4215 1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 0.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -0.1627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7637 -0.5752 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7637 -1.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 -0.1627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4782 0.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -0.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -0.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 2.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 2.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > DB01894 > 5-N-Acetyl-Alpha-D-Neuraminic Acid > C11H19NO9 > 309.2699 > 309.106 > (2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1/f/h12,18H > CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O > CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O $$$$ SDF file of DB01895 Aspartyl-Adenosine-5'-Monophosphate 31 33 0 0 0 0 999 V2000 3.6902 -2.1246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 -2.4601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8503 -3.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -3.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2714 -3.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 -4.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 -1.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 -2.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 -1.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -0.6698 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.1728 -0.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 -0.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 -0.0355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4007 0.7895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 1.0444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6702 0.3770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4952 0.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -0.2904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4402 -1.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 1.8291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 2.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 3.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 2.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 3.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 4.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 2.9090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 2.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 1.6715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 2.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 22 31 4 0 0 0 0 25 31 4 0 0 0 0 M END > DB01895 > Aspartyl-Adenosine-5'-Monophosphate > C14H19N6O10P > 462.3086 > 462.09 > (3S)-3-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid > InChI=1/C14H19N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/t5-,6+,9+,10+,13+/m0/s1/f/h21,26H,16H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OC(=O)C(CC(=O)O)N)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)[C@H](CC(=O)O)N)O)O $$$$ SDF file of DB01896 M-Aminophenylboronic Acid 10 10 0 0 0 0 999 V2000 0.5001 -1.7737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.7013 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > DB01896 > M-Aminophenylboronic Acid > C6H8BNO2 > 136.9442 > 137.0648 > (3-aminophenyl)boronic acid > InChI=1/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2 > B(C1=CC(=CC=C1)N)(O)O > B(C1=CC(=CC=C1)N)(O)O $$$$ SDF file of DB01897 2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride 34 39 0 0 0 0 999 V2000 -1.7468 -3.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 -3.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 -3.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4191 -3.4835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -2.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 -2.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 -2.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 -1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 -0.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 -2.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 0.0965 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8645 0.3515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 1.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 1.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 2.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 3.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 2.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 1.4314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 0.7640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 1.4314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 1.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 0.0965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 1 0 0 0 0 7 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 15 24 4 0 0 0 0 24 25 4 0 0 0 0 13 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 33 34 4 0 0 0 0 26 34 4 0 0 0 0 M CHG 1 13 1 M END > DB01897 > 2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride > C24H16N7O2S+ > 466.4945 > 466.1086 > 6-[(3Z)-3-(3H-1,3-benzothiazol-2-ylidene)-5-[(E)-2-phenylethenyl]-4H-tetrazol-3-ium-2-yl]phthalazine-1,4-dione > InChI=1/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1/b13-10+/fC24H16N7O2S/h25,29H/q+1 > C1=CC=C(C=C1)C=CC2=NN([N+](=C3NC4=CC=CC=C4S3)N2)C5=CC6=C(C=C5)C(=O)N=NC6=O > C1=CC=C(C=C1)\C=C\C2=NN(/[N+](=C\3/NC4=CC=CC=C4S3)/N2)C5=CC6=C(C=C5)C(=O)N=NC6=O $$$$ SDF file of DB01898 2s,3r-2-Amino-3-Methylpentanedioic Acid 11 10 0 0 0 0 999 V2000 0.0650 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 0.0375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7794 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -0.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6495 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB01898 > 2s,3r-2-Amino-3-Methylpentanedioic Acid > C6H11NO4 > 161.1558 > 161.0688 > 2-amino-3-methylpentanedioic acid > InChI=1/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/f/h8,10H > CC(CC(O)=O)C(N)C(O)=O > C[C@@H](CC(O)=O)[C@@H](N)C(O)=O $$$$ SDF file of DB01899 Nd1-Phosphonohistidine 15 15 0 0 0 0 999 V2000 -1.0535 -1.2615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1366 -0.4407 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4673 0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 -1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -1.1938 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6121 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 0.1130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 0.9331 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 1.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 1.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 -0.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 0.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 -0.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 1 6 1 M END > DB01899 > Nd1-Phosphonohistidine > C6H10N3O5P > 235.1345 > 235.0358 > 5-(2-amino-2-carboxyethyl)-1-phosphono-1H-imidazol-3-ium > InChI=1/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p+1/fC6H11N3O5P/h8,10,12-13H/q+1 > NC(CC1=C[NH+]=CN1P(O)(O)=O)C(O)=O > N[C@@H](CC1=C[NH+]=CN1P(O)(O)=O)C(O)=O $$$$ SDF file of DB01900 Toluene 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 M END > DB01900 > Toluene > C7H8 > 92.1384 > 92.0626 > methylbenzene > InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 > CC1=CC=CC=C1 > CC1=CC=CC=C1 $$$$ SDF file of DB01901 Sucrose Octasulfate 55 56 0 0 0 0 999 V2000 3.0111 1.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 0.9821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 0.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 1.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 0.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 -0.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 -0.5083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6915 -0.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 -0.4068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7367 -0.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 0.7122 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7241 0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 -0.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 -1.2577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 -1.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 -2.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 0.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 1.7168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4391 2.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 1.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 2.4957 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 3.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 1.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 2.9270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 2.0397 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1700 2.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 3.4963 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 4.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 2.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 4.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 1.4157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3220 1.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8092 1.9965 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5363 1.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 2.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 2.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -1.2133 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7991 -1.3472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 -2.1855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 -2.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 -2.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -2.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 -1.7382 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4772 -2.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 -3.5157 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 -4.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2647 -2.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -3.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -1.3181 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9291 -1.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 -2.7297 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8788 -2.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -2.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -3.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 2 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 2 0 0 0 0 26 32 1 0 0 0 0 11 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 34 37 2 0 0 0 0 9 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 40 43 2 0 0 0 0 38 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 46 49 2 0 0 0 0 44 50 1 0 0 0 0 7 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 52 55 2 0 0 0 0 M END > DB01901 > Sucrose Octasulfate > C12H22O35S8 > 982.8021 > 981.7707 > [(2S,3S,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxolan-3-yl] hydrogen sulfate > InChI=1/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1/f/h13,16,19,22,25,28,31,34H > C(C1C(C(C(C(O1)OC2(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O $$$$ SDF file of DB01902 1-Ethyl-Pyrrolidine-2,5-Dione 9 9 0 0 0 0 999 V2000 -1.5795 0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9455 -0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 -0.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 -1.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 0.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 1.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > DB01902 > 1-Ethyl-Pyrrolidine-2,5-Dione > C6H9NO2 > 127.1412 > 127.0633 > 1-ethylpyrrolidine-2,5-dione > InChI=1/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3 > CCN1C(=O)CCC1=O > CCN1C(=O)CCC1=O $$$$ SDF file of DB01903 5-Bromo-2'-Deoxyuridine-5'-Monophosphate 21 22 0 0 0 0 999 V2000 -0.5974 -2.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 -1.4070 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4421 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 -0.3271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3425 -0.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -0.7396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6524 -0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -0.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -0.0251 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -0.8501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 0.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 -0.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 0.1578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 -0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 -0.0284 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 1.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 1.4632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2696 1.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB01903 > 5-Bromo-2'-Deoxyuridine-5'-Monophosphate > C9H12BrN2O8P > 387.0779 > 385.9515 > [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1/f/h11,16-17H > C1C(C(OC1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O $$$$ SDF file of DB01904 D-Xylitol 10 9 0 0 0 0 999 V2000 2.1434 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7145 0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB01904 > D-Xylitol > C5H12O5 > 152.1458 > 152.0685 > (2S,4R)-pentane-1,2,3,4,5-pentol > InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ > C(C(C(C(CO)O)O)O)O > C([C@@H](C([C@@H](CO)O)O)O)O $$$$ SDF file of DB01905 2-(2-Hydroxy-5-Methoxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine 21 23 0 0 0 0 999 V2000 3.6489 -1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 -1.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5864 0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 1.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5864 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 0.8730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 -0.4619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -1.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7785 -0.2070 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 3 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 4 0 0 0 0 10 18 4 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 1 21 1 M END > DB01905 > 2-(2-Hydroxy-5-Methoxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine > C15H15N4O2+ > 283.3052 > 283.1195 > [amino-[(2E)-2-(3-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)-1,3-dihydrobenzimidazol-5-yl]methylidene]azanium > InChI=1/C15H14N4O2/c1-21-9-3-5-13(20)10(7-9)15-18-11-4-2-8(14(16)17)6-12(11)19-15/h2-7,18-19H,1H3,(H3,16,17)/p+1/b15-10+/fC15H15N4O2/h16-17H2/q+1 > COC1=CC(=C2NC3=C(N2)C=C(C=C3)C(=[NH2+])N)C(=O)C=C1 > COC1=C/C(=C\2/NC3=C(N2)C=C(C=C3)C(=[NH2+])N)/C(=O)C=C1 $$$$ SDF file of DB01906 3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-Benzoic Acid 20 22 0 0 0 0 999 V2000 3.3863 -0.6162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 1.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 0.8763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 0.2088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 -0.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 -0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 -0.6162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 -0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 -0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 -1.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 -1.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 8 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > DB01906 > 3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-Benzoic Acid > C11H8N6O3 > 272.2196 > 272.0658 > 3-(5-amino-7-oxo-3H-triazolo[5,4-d]pyrimidin-2-yl)benzoic acid > InChI=1/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)/f/h16,19H,12H2 > C1=CC(=CC(=C1)N2NC3=NC(=NC(=O)C3=N2)N)C(=O)O > C1=CC(=CC(=C1)N2NC3=NC(=NC(=O)C3=N2)N)C(=O)O $$$$ SDF file of DB01907 Nicotinamide-Adenine-Dinucleotide 44 48 0 0 0 0 999 V2000 6.4095 -0.2018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4095 1.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -0.2018 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7595 -0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.9163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7016 -1.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -1.8095 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7764 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 -1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.9957 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.6908 -2.7493 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0197 -1.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -2.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -1.8463 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.5508 -2.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -1.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 -0.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -0.0560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3145 0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 1.0240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5841 0.3565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4091 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -0.3109 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3541 -1.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 1.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 2.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 3.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 2.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 3.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 4.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 2.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 1.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 -2.2220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3307 -3.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -1.6699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6646 -1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 35 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 31 40 4 0 0 0 0 34 40 4 0 0 0 0 12 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 10 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 2 8 1 16 -1 M END > DB01907 > Nicotinamide-Adenine-Dinucleotide > C21H26N7O14P2+ > 662.4172 > 662.1013 > [[(2R,3R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate > InChI=1/C21H25N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-15,20,29-31H,5-6H2,(H6-,22,23,24,25,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,20-/m1/s1/fC21H26N7O14P2/h32,34,36H,22-23H2/q+1 > C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(=C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N > C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H](C(=C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N $$$$ SDF file of DB01908 RU85493 45 48 0 0 0 0 999 V2000 -0.5262 3.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 2.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 2.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 1.5281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 1.1156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5426 1.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 2.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 2.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 4.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 4.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 5.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 6.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 6.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 6.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 2.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 4.0031 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3841 3.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 4.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 4.4156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 -0.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 -0.1219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 -0.9469 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8570 -1.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 -2.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 -2.1091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 -2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 -3.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -3.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 -4.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -4.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -3.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 -5.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 -6.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 -6.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 -7.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -6.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 -5.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 -1.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 -0.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 10 16 4 0 0 0 0 16 17 4 0 0 0 0 7 17 4 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 32 37 4 0 0 0 0 35 38 1 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 38 43 4 0 0 0 0 30 44 1 0 0 0 0 25 44 1 0 0 0 0 44 45 2 0 0 0 0 M END > DB01908 > RU85493 > C32H36N3O9P > 637.6167 > 637.2189 > 2-[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-phosphonophenoxy]acetic acid > InChI=1/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)/t26-,27-/m0/s1/f/h33-34,37,41-42H > CC(=O)NC(CC1=CC(=C(C=C1)OCC(=O)O)P(=O)(O)O)C(=O)NC2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 > CC(=O)N[C@@H](CC1=CC(=C(C=C1)OCC(=O)O)P(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 $$$$ SDF file of DB01909 Alpha-Cyclodextrin (Cyclohexa-Amylose) 66 72 0 0 0 0 999 V2000 4.6416 -1.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 -1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 -0.2291 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2033 0.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 1.1584 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1954 2.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 2.8932 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6311 3.3659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4914 3.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 3.8882 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6810 4.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 3.8198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5148 4.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 3.3479 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6279 4.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 5.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 3.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 3.5334 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5459 3.9228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9994 4.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 3.6408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4190 4.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7928 2.7387 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7861 3.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8513 2.8189 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5271 2.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4127 2.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3599 1.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5167 0.7303 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0983 0.5136 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3177 1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 -0.2687 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.9577 0.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -1.2218 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.1955 -0.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 -0.3253 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0110 -1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 -1.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0952 -2.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 -2.7583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3360 -3.3478 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1330 -3.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 -3.8569 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3631 -4.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 -3.7247 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1989 -4.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 -3.0229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2970 -3.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 -4.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 -3.7599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 -3.3126 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4214 -3.8858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0478 -4.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -3.6078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3966 -4.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -2.6918 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8522 -3.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -2.6578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1971 -2.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 -3.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -1.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 -0.6505 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8471 -0.1324 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0017 -0.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9012 0.7487 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2097 1.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 29 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 40 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 45 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 51 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 56 61 1 0 0 0 0 61 62 1 0 0 0 0 3 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 5 65 1 0 0 0 0 65 66 1 0 0 0 0 M END > DB01909 > Alpha-Cyclodextrin (Cyclohexa-Amylose) > C36H60O30 > 972.8436 > 972.3169 > 5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol > InChI=1/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1 > C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O > C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O $$$$ SDF file of DB01910 Adenosyl-Ornithine 27 29 0 0 0 0 999 V2000 1.4101 -0.2219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 -1.0424 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9913 -1.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -1.6767 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3262 -2.4972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1661 -1.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 -0.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 -1.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 -1.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 -0.8931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0973 -0.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 0.1869 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3668 -0.4806 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1918 -0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 -1.1480 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1368 -1.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1368 0.9715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1368 2.3064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 2.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 2.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 3.2889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 2.0514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 0.8139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 18 27 4 0 0 0 0 21 27 4 0 0 0 0 M END > DB01910 > Adenosyl-Ornithine > C15H23N7O5 > 381.387 > 381.1761 > (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanoic acid > InChI=1/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1/f/h25H,18H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O $$$$ SDF file of DB01911 N-Methylmesoporphyrin 43 47 0 0 0 0 999 V2000 -0.8560 -4.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 -3.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 -2.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 -2.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 -3.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 -1.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 -0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 -0.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 -1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 0.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 0.9373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 0.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 -0.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 -1.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1056 0.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -1.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 -2.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 -3.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5514 -3.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3053 -0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3631 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2399 3.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 3.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 4.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 5.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 5.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 1.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 1.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 6 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 23 30 1 0 0 0 0 15 31 1 0 0 0 0 31 32 2 0 0 0 0 13 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 11 39 4 0 0 0 0 39 40 1 0 0 0 0 39 41 4 0 0 0 0 8 41 4 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > DB01911 > N-Methylmesoporphyrin > C35H40N4O4 > 580.7165 > 580.305 > 3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19,23-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid > InChI=1/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h14-17,37H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-/f/h40,42H > CCC1=C(C2=CC3=C(C(=C(N3C)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)CC)C > CCC1=C(C2=CC3=C(C(=C(N3C)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)CC)C $$$$ SDF file of DB01912 2,2':6',2''-Terpyridine Platinum(Ii) 19 23 0 0 0 0 999 V2000 2.4524 0.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 1.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8061 0.5570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 0.3441 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 0.5452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 1.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4447 0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -0.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 -0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -0.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -1.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -2.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 -1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 -0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -0.4510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 4 17 4 0 0 0 0 17 18 4 0 0 0 0 1 18 4 0 0 0 0 16 19 4 0 0 0 0 5 19 1 0 0 0 0 12 19 4 0 0 0 0 M END > DB01912 > 2,2':6',2''-Terpyridine Platinum(Ii) > C15H11N3Pt > 428.3459 > 428.0601 > 2,6-dipyridin-2-ylpyridine; platinum > InChI=1/C15H11N3.Pt/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;/h1-11H; > C1=CC=NC(=C1)C2=NC(=CC=C2)C3=CC=CC=N3.[Pt] > C1=CC=NC(=C1)C2=NC(=CC=C2)C3=CC=CC=N3.[Pt] $$$$ SDF file of DB01913 Lipid Fragment 27 26 0 0 0 0 999 V2000 7.5389 1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5596 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2842 0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8557 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1311 0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -0.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 -0.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 -0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 -0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0114 0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -0.2112 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6946 -1.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 -0.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5722 -0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 0.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0007 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7253 0.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4292 -0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4085 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1538 0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M END > DB01913 > Lipid Fragment > C38H78O3 > 583.0241 > 582.5951 > (2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7S)-3,7,15-trimethylhexadecoxy]propan-1-ol > InChI=1/C38H78O3/c1-8-20-34(4)22-16-13-10-14-18-24-36(6)27-29-40-32-38(31-39)41-30-28-37(7)26-19-25-35(5)23-17-12-9-11-15-21-33(2)3/h33-39H,8-32H2,1-7H3/t34-,35-,36-,37+,38+/m0/s1 > CCCC(C)CCCCCCCC(C)CCOCC(CO)OCCC(C)CCCC(C)CCCCCCCC(C)C > CCC[C@H](C)CCCCCCC[C@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@@H](C)CCCCCCCC(C)C $$$$ SDF file of DB01914 D-Glucose in Linear Form 12 11 0 0 0 0 999 V2000 2.5091 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 -0.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 0.1175 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1528 0.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 -0.2349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2713 -1.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 0.2349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2713 1.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -0.1175 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1528 -0.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 0.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > DB01914 > D-Glucose in Linear Form > C6H12O6 > 180.1559 > 180.0634 > (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal > InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1 > C(C(C(C(C(C=O)O)O)O)O)O > C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O $$$$ SDF file of DB01915 S-Hydroxycysteine 8 7 0 0 0 0 999 V2000 -0.2957 1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 0.1844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5560 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 0.3483 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB01915 > S-Hydroxycysteine > C3H7NO3S > 137.1576 > 137.0147 > 2-amino-3-(hydroxysulfanyl)propanoic acid > InChI=1/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h5H > NC(CSO)C(O)=O > N[C@@H](CSO)C(O)=O $$$$ SDF file of DB01917 Putrescine 6 5 0 0 0 0 999 V2000 1.7862 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > DB01917 > Putrescine > C4H12N2 > 88.1515 > 88.1 > butane-1,4-diamine > InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H2 > C(CCN)CN > C(CCN)CN $$$$ SDF file of DB01918 [Methyltelluro]Acetate 6 5 0 0 0 0 999 V2000 1.5480 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 Te 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8938 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M CHG 1 5 -1 M END > DB01918 > [Methyltelluro]Acetate > C3H5O2Te- > 200.6706 > 202.9352 > 2-methyltellanylacetate > InChI=1/C3H6O2Te/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1/fC3H5O2Te/q-1 > C[Te]CC(=O)[O-] > C[Te]CC(=O)[O-] $$$$ SDF file of DB01919 Pentanal 6 5 0 0 0 0 999 V2000 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 M END > DB01919 > Pentanal > C5H10O > 86.1323 > 86.0732 > pentanal > InChI=1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 > CCCCC=O > CCCCC=O $$$$ SDF file of DB01920 1-O-[O-Nitrophenyl]-Beta-D-Galactopyranose 21 22 0 0 0 0 999 V2000 -0.4763 -2.2786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -1.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -1.0411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4763 -0.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.1964 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2382 0.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -1.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 1.4339 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9526 1.8464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3816 1.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.6089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1908 1.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.1964 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6197 0.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -0.6286 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6197 -1.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 13 1 14 -1 M END > DB01920 > 1-O-[O-Nitrophenyl]-Beta-D-Galactopyranose > C12H15NO8 > 301.2494 > 301.0798 > (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol > InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1 > C1=CC=C(C(=C1)[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O > C1=CC=C(C(=C1)[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O $$$$ SDF file of DB01921 Xylose-Derived Lactam Oxime 11 11 0 0 0 0 999 V2000 0.9093 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -1.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 1.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1949 1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 0.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2341 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2341 -0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB01921 > Xylose-Derived Lactam Oxime > C5H10N2O4 > 162.1439 > 162.0641 > (3S,4S,5R)-2-(hydroxyamino)-3,4,5,6-tetrahydropyridine-3,4,5-triol > InChI=1/C5H10N2O4/c8-2-1-6-5(7-11)4(10)3(2)9/h2-4,8-11H,1H2,(H,6,7)/t2-,3+,4-/m1/s1/f/h7H > C1C(C(C(C(=N1)NO)O)O)O > C1[C@H]([C@@H]([C@H](C(=N1)NO)O)O)O $$$$ SDF file of DB01922 Maltosyl-Alpha (1,4)-D-Gluconhydroximo-1,5-Lactam 35 37 0 0 0 0 999 V2000 2.9600 -2.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 -2.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 -1.7207 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9600 -1.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6744 -0.0707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 -0.4832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 -0.0707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2455 0.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -0.4832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8165 -0.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -1.3082 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8165 -1.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -1.3082 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1021 -0.4832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.0707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6124 0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.1668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -0.4832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0413 -0.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 0.7543 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3269 1.1668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 1.9918 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6124 2.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 2.4043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0413 3.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 1.9918 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4703 2.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 1.1668 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4703 0.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -1.3082 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0413 -1.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.7207 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6124 -2.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 19 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 14 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > DB01922 > Maltosyl-Alpha (1,4)-D-Gluconhydroximo-1,5-Lactam > C18H32N2O15 > 516.4511 > 516.1803 > (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-4,5-dihydroxy-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,17-,18-/m1/s1/f/h20H > C(C1C(C(C(C(=N1)NO)O)O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H](C(=N1)NO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O $$$$ SDF file of DB01923 L-Xylulose 5-Phosphate 13 12 0 0 0 0 999 V2000 -1.8936 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -0.0723 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5039 0.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 0.2801 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0120 1.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -0.1897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4695 -1.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 -0.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 0.0452 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -0.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 0.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 M END > DB01923 > L-Xylulose 5-Phosphate > C5H11O8P > 230.1098 > 230.0192 > (2,3,5-trihydroxy-4-oxopentyl) dihydrogen phosphate > InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/f/h10-11H > C(C(C(C(=O)CO)O)O)OP(=O)(O)O > C(C(C(C(=O)CO)O)O)OP(=O)(O)O $$$$ SDF file of DB01924 Benzhydroxamic Acid 10 10 0 0 0 0 999 V2000 0.6430 -2.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 M END > DB01924 > Benzhydroxamic Acid > C7H7NO2 > 137.136 > 137.0477 > N-hydroxybenzamide > InChI=1/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)/f/h8H > C1=CC=C(C=C1)C(=O)NO > C1=CC=C(C=C1)C(=O)NO $$$$ SDF file of DB01925 2'-Chloro-Biphenyl-2,3-Diol 15 16 0 0 0 0 999 V2000 1.0955 -1.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 -1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -1.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -0.7150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 M END > DB01925 > 2'-Chloro-Biphenyl-2,3-Diol > C12H9ClO2 > 220.6517 > 220.0291 > 3-(2-chlorophenyl)benzene-1,2-diol > InChI=1/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H > C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)Cl > C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)Cl $$$$ SDF file of DB01926 Carboxymycobactin S 54 59 0 0 0 0 999 V2000 -4.2512 0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 0.0761 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2041 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 -1.6672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5982 -2.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 -2.2714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 -2.8032 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6199 -3.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 -4.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1825 -4.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 -3.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 -2.8437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 -2.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 -1.3879 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 0.5446 -0.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 -0.5417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7193 0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 2.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 1.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 0.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 -1.3646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 -1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 0.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 2.1316 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9589 2.7344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3475 3.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 2.9525 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7894 3.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8057 2.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 2.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 2.2188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6643 1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 0.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3307 -0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 -0.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5752 1.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 2.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0618 0.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -1.5995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 -2.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 -3.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 16 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 37 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 42 47 4 0 0 0 0 47 48 1 0 0 0 0 14 48 1 0 0 0 0 33 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 2 51 1 0 0 0 0 28 52 1 0 0 0 0 14 52 1 0 0 0 0 12 53 1 0 0 0 0 7 53 1 0 0 0 0 53 54 2 0 0 0 0 M END > DB01926 > Carboxymycobactin S > C36H55FeN5O12 > 805.6932 > 805.3197 > (Z)-10-hydroxy-10-[hydroxy-[(5S)-6-[(2S)-4-hydroxy-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]butan-2-yl]oxy-6-oxo-5-[[(2E,4S)-2-(6-oxo-1-cyclohexa-2,4-dienylidene)1,3-oxazolidine-4-carbonyl]amino]hexyl]amino]dec-8-enoic acid; iron > InChI=1/C36H55N5O12.Fe/c1-24(22-30(43)37-26-15-10-13-21-41(51)35(26)48)53-36(49)27(38-33(47)28-23-52-34(39-28)25-14-8-9-17-29(25)42)16-11-12-20-40(50)31(44)18-6-4-2-3-5-7-19-32(45)46;/h6,8-9,14,17-18,24,26-28,30-31,37,39,43-44,50-51H,2-5,7,10-13,15-16,19-23H2,1H3,(H,38,47)(H,45,46);/b18-6+,34-25-;/t24-,26-,27-,28-,30?,31?;/m0./s1/f/h38,45H; > CC(CC(NC1CCCCN(C1=O)O)O)OC(=O)C(CCCCN(C(C=CCCCCCCC(=O)O)O)O)NC(=O)C2COC(=C3C=CC=CC3=O)N2.[Fe] > C[C@@H](CC(N[C@H]1CCCCN(C1=O)O)O)OC(=O)[C@H](CCCCN(C(\C=C/CCCCCCC(=O)O)O)O)NC(=O)[C@@H]2CO/C(=C/3\C=CC=CC3=O)/N2.[Fe] $$$$ SDF file of DB01927 Duroquinone 12 12 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 7 12 1 0 0 0 0 M END > DB01927 > Duroquinone > C10H12O2 > 164.2011 > 164.0837 > 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione > InChI=1/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3 > CC1=C(C(=O)C(=C(C1=O)C)C)C > CC1=C(C(=O)C(=C(C1=O)C)C)C $$$$ SDF file of DB01928 Huperaine A 18 20 0 0 0 0 999 V2000 -0.8441 1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 1.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 -0.5595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2118 -0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 -0.2871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4544 -0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 0.7464 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4194 1.2776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 -1.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 -0.9451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -0.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2363 -1.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 11 18 1 0 0 0 0 M END > DB01928 > Huperaine A > C15H20N2O > 244.3321 > 244.1576 > 1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3-dien-5-one > InChI=1/C15H20N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-5,9-10H,6-8,16H2,1-2H3,(H,17,18)/b11-3+/t9u,10-,15+/m1/s1/f/h17H > CC=C1C2CC(CC1(C3=C(C2)NC(=O)C=C3)N)C > C\C=C\1/[C@@H]2CC(C[C@]1(C3=C(C2)NC(=O)C=C3)N)C $$$$ SDF file of DB01929 5-Chloryl-2,4,6-Quinazolinetriamine 16 17 0 0 0 0 999 V2000 2.2327 -1.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -0.0516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 1.1859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 0.3609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 1.1859 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -1.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 6 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 7 16 4 0 0 0 0 2 16 4 0 0 0 0 M END > DB01929 > 5-Chloryl-2,4,6-Quinazolinetriamine > C8H8ClN5 > 209.6356 > 209.0468 > 5-chloroquinazoline-2,4,6-triamine > InChI=1/C8H8ClN5/c9-6-3(10)1-2-4-5(6)7(11)14-8(12)13-4/h1-2H,10H2,(H4,11,12,13,14)/f/h11-12H2 > C1=CC2=C(C(=C1N)Cl)C(=NC(=N2)N)N > C1=CC2=C(C(=C1N)Cl)C(=NC(=N2)N)N $$$$ SDF file of DB01930 2,4-Dihydroxy-3,3-Dimethyl-Butyrate 10 9 0 0 0 0 999 V2000 -1.2049 0.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4166 0.2656 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9542 0.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 -0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 -1.1387 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5004 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M CHG 1 9 -1 M END > DB01930 > 2,4-Dihydroxy-3,3-Dimethyl-Butyrate > C6H11O4- > 147.1491 > 147.0657 > (2R)-2,4-dihydroxy-3,3-dimethylbutanoate > InChI=1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1/fC6H11O4/q-1 > CC(C)(CO)C(C(=O)[O-])O > CC(C)(CO)[C@H](C(=O)[O-])O $$$$ SDF file of DB01931 Dcka, 5,7-Dichlorokynurenic Acid 16 17 0 0 0 0 999 V2000 1.8308 -1.6242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 -0.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 1.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 1.6758 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 -0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -0.7992 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -0.7992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 8 15 4 0 0 0 0 15 16 4 0 0 0 0 4 16 4 0 0 0 0 M END > DB01931 > Dcka, 5,7-Dichlorokynurenic Acid > C10H5Cl2NO3 > 258.0576 > 256.9646 > 5,7-dichloro-4-oxo-1H-quinoline-2-carboxylic acid > InChI=1/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)/f/h13,15H > C1=C(C=C2C(=C1Cl)C(=O)C=C(N2)C(=O)O)Cl > C1=C(C=C2C(=C1Cl)C(=O)C=C(N2)C(=O)O)Cl $$$$ SDF file of DB01932 5-Methylpyrrole 6 6 0 0 0 0 999 V2000 -1.2723 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 M END > DB01932 > 5-Methylpyrrole > C5H7N > 81.1158 > 81.0578 > 3-methyl-1H-pyrrole > InChI=1/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3 > CC1=CNC=C1 > CC1=CNC=C1 $$$$ SDF file of DB01933 7-Hydroxystaurosporine 36 43 0 0 0 0 999 V2000 -1.9879 2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1378 2.7119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 2.5160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6616 2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 1.4423 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4978 1.6259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 1.2684 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0113 0.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 1.8478 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6620 1.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5141 1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 0.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 0.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 0.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 -0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 -1.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -2.1136 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3916 -2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -2.7094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 -2.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 -1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 -1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 0.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 0.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 -0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 20 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 33 34 4 0 0 0 0 5 34 1 0 0 0 0 34 35 4 0 0 0 0 27 35 4 0 0 0 0 35 36 4 0 0 0 0 12 36 4 0 0 0 0 19 36 4 0 0 0 0 M END > DB01933 > 7-Hydroxystaurosporine > C28H26N4O4 > 482.5304 > 482.1954 > 18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-16-one > InChI=1/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1/f/h30H > CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)NC)OC > C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)[C@H](NC6=O)O)NC)OC $$$$ SDF file of DB01934 N-Methyl-N-(10-Methylundecanoyl)-D-Seryl-L-Alanyl-N~1~-[(7s,10s,13s)-13-Carboxy-3,18-Dihydroxy-10-Methyl-8,11-Dioxo-9,12-Diazatricyclo[13.3.1.1~2,6~]Icosa-1(19),2(20),3,5,15,17-Hexaen-7-Yl]-N~1~-Methylglycinamide 59 61 0 0 0 0 999 V2000 1.0908 11.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 11.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 11.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 10.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 9.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 9.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 8.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 7.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 6.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 6.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 5.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 4.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 5.0946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 4.0315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 3.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 3.3531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5427 3.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1076 3.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 2.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 2.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 1.9405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 1.2127 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3609 1.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8128 0.5732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -0.1153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 -1.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 -2.0420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9703 -1.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 -2.6043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1004 -3.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 -3.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 -3.9624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 -4.7967 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1353 -5.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 -5.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 -6.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2474 -6.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 -6.1625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3628 -5.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 -5.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 -5.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -4.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 -4.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -3.1778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 -3.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 -4.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 -3.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 -2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -2.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 -3.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 -3.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -3.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 -4.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3085 -6.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 -7.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -7.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 1 0 0 0 0 46 48 4 0 0 0 0 48 49 4 0 0 0 0 43 49 4 0 0 0 0 48 50 1 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 32 52 1 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 50 55 4 0 0 0 0 55 56 1 0 0 0 0 41 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 M END > DB01934 > N-Methyl-N-(10-Methylundecanoyl)-D-Seryl-L-Alanyl-N~1~-[(7s,10s,13s)-13-Carboxy-3,18-Dihydroxy-10-Methyl-8,11-Dioxo-9,12-Diazatricyclo[13.3.1.1~2,6~]Icosa-1(19),2(20),3,5,15,17-Hexaen-7-Yl]-N~1~-Methylglycinamide > C32H40N6O11 > 684.6936 > 684.2755 > 3,18-dihydroxy-14-(N-{2-hydroxy-1-[(1-{[(methylcarbamoyl)methyl]carbamoyl}ethyl)carbamoyl]ethyl}-N,10-dimethylundecanamide)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid > InChI=1/C32H40N6O11/c1-15(34-30(46)23(14-39)37(4)17(3)40)28(44)33-13-26(43)38(5)27-19-7-9-25(42)21(12-19)20-10-18(6-8-24(20)41)11-22(32(48)49)36-29(45)16(2)35-31(27)47/h6-10,12,15-16,22-23,27,39,41-42H,11,13-14H2,1-5H3,(H,33,44)(H,34,46)(H,35,47)(H,36,45)(H,48,49)/t15-,16+,22+,23-,27+/m1/s1/f/h33-36,48H > CC1C(=O)NC(CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C(C(=O)N1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(CO)N(C)C(=O)C)O)C(=O)O > C[C@H]1C(=O)N[C@@H](CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)[C@@H](C(=O)N1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CO)N(C)C(=O)C)O)C(=O)O $$$$ SDF file of DB01935 3-{[(1r)-1-Benzyl-2-Sulfanylethyl]Amino}-3-Oxopropanoic Acid 32 32 0 1 0 0 0 0 0999 V2000 5.4641 -0.4050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 30 1 0 0 0 0 2 12 2 0 0 0 0 3 17 1 0 0 0 0 3 32 1 0 0 0 0 4 17 2 0 0 0 0 6 5 1 1 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 31 1 0 0 0 0 M END > DB01935 > 3-{[(1r)-1-Benzyl-2-Sulfanylethyl]Amino}-3-Oxopropanoic Acid > C12H15NO3S > 253.3174 > 253.0773 > 3-oxo-3-[[(2R)-1-phenyl-3-sulfanylpropan-2-yl]amino]propanoic acid > InChI=1/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1/f/h13,15H > C1=CC=C(C=C1)CC(CS)NC(=O)CC(=O)O > C1=CC=C(C=C1)C[C@H](CS)NC(=O)CC(=O)O $$$$ SDF file of DB01936 Ribose 10 10 0 0 0 0 999 V2000 -1.9545 -0.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 0.1227 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3220 -0.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 -0.7033 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9610 -1.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 0.0708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5815 0.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 0.5813 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1715 1.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB01936 > Ribose > C5H11O8P > 230.1098 > 230.0192 > [(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate > InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1/f/h10-11H > C(C(C(C(C=O)O)O)O)OP(=O)(O)O > C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB01937 Guanosine-2'-Monophosphate 24 26 0 0 0 0 999 V2000 3.0374 -0.3372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 -0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -0.3372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 -0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 -0.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -1.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 -1.8296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 -1.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -1.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -2.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 -1.5747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 0.2899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3394 0.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 1.6248 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1094 2.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 2.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 1.3698 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5976 1.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 0.5448 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5976 0.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3513 0.3955 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6868 -0.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 M END > DB01937 > Guanosine-2'-Monophosphate > C10H14N5O8P > 363.2206 > 363.058 > [(2R,3R,4R,5R)-2-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate > InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h13,19-20H,11H2 > C1=NC2=C(N1C3C(C(C(O3)CO)O)OP(=O)(O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)NC(=NC2=O)N $$$$ SDF file of DB01938 L-Histidine Beta Naphthylamide 21 23 0 0 0 0 999 V2000 1.3183 -1.1932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 -0.3682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0327 0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 -0.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 -1.1887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 -0.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 -0.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 0.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 -0.3682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 0.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 1.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 0.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 1.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 0.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 -0.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -0.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 20 21 4 0 0 0 0 12 21 4 0 0 0 0 M END > DB01938 > L-Histidine Beta Naphthylamide > C16H16N4O > 280.3244 > 280.1324 > 2-amino-3-(3H-imidazol-4-yl)-N-naphthalen-2-ylpropanamide > InChI=1/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/f/h19-20H > C1=CC=C2C=C(C=CC2=C1)NC(=O)C(CC3=CN=CN3)N > C1=CC=C2C=C(C=CC2=C1)NC(=O)C(CC3=CN=CN3)N $$$$ SDF file of DB01939 5-Amidino-Benzimidazole 12 13 0 0 0 0 999 V2000 1.4274 -1.4094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1418 -0.1719 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7129 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 0.9081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 -0.4268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 M CHG 1 3 1 M END > DB01939 > 5-Amidino-Benzimidazole > C8H9N4+ > 161.1839 > 161.0827 > [amino-(3H-benzimidazol-5-yl)methylidene]azanium > InChI=1/C8H8N4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-4H,(H3,9,10)(H,11,12)/p+1/fC8H9N4/h12H,9-10H2/q+1 > C1=CC2=C(C=C1C(=[NH2+])N)NC=N2 > C1=CC2=C(C=C1C(=[NH2+])N)NC=N2 $$$$ SDF file of DB01940 Balanol Analog 2 35 38 0 0 0 0 999 V2000 1.7614 -3.4550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 -2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -2.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -1.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -1.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -2.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 0.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 0.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 1.0825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2192 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4028 2.2448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 2.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0634 2.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 2.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 1.4405 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0876 0.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 2.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 0.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 -0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 -0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 -1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5644 0.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4414 -0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 -1.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -1.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 29 34 4 0 0 0 0 34 35 1 0 0 0 0 M END > DB01940 > Balanol Analog 2 > C29H27NO10 > 549.5254 > 549.1635 > 2-[2,6-dihydroxy-4-[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cycloheptyl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid > InChI=1/C29H27NO10/c31-17-11-9-15(10-12-17)27(36)30-19-6-2-1-3-8-23(19)40-29(39)16-13-21(33)25(22(34)14-16)26(35)24-18(28(37)38)5-4-7-20(24)32/h4-5,7,9-14,19,23,31-34H,1-3,6,8H2,(H,30,36)(H,37,38)/t19-,23-/m1/s1/f/h30,37H > C1CCC(C(CC1)OC(=O)C2=CC(=C(C(=C2)O)C(=O)C3=C(C=CC=C3O)C(=O)O)O)NC(=O)C4=CC=C(C=C4)O > C1CC[C@H]([C@@H](CC1)OC(=O)C2=CC(=C(C(=C2)O)C(=O)C3=C(C=CC=C3O)C(=O)O)O)NC(=O)C4=CC=C(C=C4)O $$$$ SDF file of DB01941 6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-Tetrahydronaphthalen-2-Yl)Cyclopropyl]Pyridine-3-Carboxylic Acid 27 30 0 0 0 0 999 V2000 1.2542 0.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 -0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -1.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 -0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 -1.0761 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3714 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 -0.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 1.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 1.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -0.1762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 1.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 2.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 2.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -1.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2774 -1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4114 -0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1224 1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 1.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 4 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M END > DB01941 > 6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-Tetrahydronaphthalen-2-Yl)Cyclopropyl]Pyridine-3-Carboxylic Acid > C24H29NO2 > 363.4926 > 363.2198 > 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid > InChI=1/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)/f/h26H > CC1=C(C=C2C(=C1)C(CCC2(C)C)(C)C)C3(CC3)C4=NC=C(C=C4)C(=O)O > CC1=C(C=C2C(=C1)C(CCC2(C)C)(C)C)C3(CC3)C4=NC=C(C=C4)C(=O)O $$$$ SDF file of DB01942 Formic Acid 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 M END > DB01942 > Formic Acid > CH2O2 > 46.0254 > 46.0055 > formic acid > InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)/f/h2H > C(=O)O > C(=O)O $$$$ SDF file of DB01943 Compound 15 34 38 0 0 0 0 999 V2000 1.6032 4.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 4.1704 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8332 3.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 2.9009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 2.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8116 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7862 -0.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -2.0491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.6366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -3.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 3.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 4.1704 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3981 4.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 16 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 30 31 4 0 0 0 0 25 31 4 0 0 0 0 4 32 1 0 0 0 0 32 33 1 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > DB01943 > Compound 15 > C28H31NO4S > 477.615 > 477.1974 > (2S,3R)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol > InChI=1/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27-,28+/m0/s1 > CC1CN(CC1C)CCOC2=CC=C(C=C2)C3C(SC4=C(O3)C=CC(=C4)O)C5=CC=C(C=C5)O > C[C@H]1CN(C[C@@H]1C)CCOC2=CC=C(C=C2)[C@H]3[C@H](SC4=C(O3)C=CC(=C4)O)C5=CC=C(C=C5)O $$$$ SDF file of DB01944 (S)-Blebbistatin, (3as)-3a-Hydroxy-6-Methyl-1-Phenyl-3,3a-Dihydro-1h-Pyrrolo[2,3-B]Quinolin-4(2h)-One 38 41 0 1 0 0 0 0 0999 V2000 6.3962 2.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 0.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.1719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.3281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3424 1.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -0.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6315 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9852 -1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9422 -2.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2959 -2.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2744 -2.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8798 1.9421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 2.1998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3868 0.4134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3868 1.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 2.6381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 2.4828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.8265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0456 -0.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3785 -1.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -0.0047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5489 -2.2117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8818 -3.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.1644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 1.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 2.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4670 -3.4175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 1 0 0 0 1 27 1 0 0 0 0 2 9 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 32 1 0 0 0 0 19 22 2 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > DB01944 > (S)-Blebbistatin, (3as)-3a-Hydroxy-6-Methyl-1-Phenyl-3,3a-Dihydro-1h-Pyrrolo[2,3-B]Quinolin-4(2h)-One > C18H16N2O2 > 292.3318 > 292.1212 > (3aS)-3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one > InChI=1/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1 > CC1=CC2=C(C=C1)N=C3C(C2=O)(CCN3C4=CC=CC=C4)O > CC1=CC2=C(C=C1)N=C3[C@](C2=O)(CCN3C4=CC=CC=C4)O $$$$ SDF file of DB01945 4-Carbamoyl-1-Beta-D-Ribofuranosyl-Imidazolium-5-Olate-5'-Phosphate 22 23 0 0 0 0 999 V2000 -1.6283 -2.5092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -1.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 -2.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 -1.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1408 -0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 -1.3414 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1408 -0.0315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 -0.4440 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4734 0.4534 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3113 0.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 0.8659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6212 0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 0.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 0.1515 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 0.9765 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8587 -0.6735 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6837 0.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 1.5334 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5662 2.3180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 1.2784 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1408 1.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 10 21 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 4 6 -1 9 1 16 -1 17 -1 M END > DB01945 > 4-Carbamoyl-1-Beta-D-Ribofuranosyl-Imidazolium-5-Olate-5'-Phosphate > C9H16N3O9P > 341.2118 > 341.0624 > [(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxy-2,3-dihydroimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C9H16N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h3,5-6,9,11,13-14,16H,1-2H2,(H2,10,15)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,10H2 > C1NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)O)C(=O)N > C1NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)C(=O)N $$$$ SDF file of DB01946 3-[1-(3-Aminopropyl)-1h-Indol-3-Yl]-4-(1-Methyl-1h-Indol-3-Yl)-1h-Pyrrole-2,5-Dione 30 34 0 0 0 0 999 V2000 -0.7391 -2.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -1.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5092 -0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 -0.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 -0.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 -1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 1.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 2.3892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 2.1592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 1.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 -0.4856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 -2.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9033 -3.2810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 1.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 1.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 5 10 4 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 12 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 18 30 4 0 0 0 0 25 30 4 0 0 0 0 M END > DB01946 > 3-[1-(3-Aminopropyl)-1h-Indol-3-Yl]-4-(1-Methyl-1h-Indol-3-Yl)-1h-Pyrrole-2,5-Dione > C24H22N4O2 > 398.4571 > 398.1743 > 3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione > InChI=1/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)/f/h26H > CN1C=C(C2=C1C=CC=C2)C3=C(C(=O)NC3=O)C4=CN(CCCN)C5=C4C=CC=C5 > CN1C=C(C2=C1C=CC=C2)C3=C(C(=O)NC3=O)C4=CN(CCCN)C5=C4C=CC=C5 $$$$ SDF file of DB01947 RU78262 13 13 0 0 0 0 999 V2000 1.1270 -0.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1740 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > DB01947 > RU78262 > C7H7O5P > 202.1012 > 202.0031 > (2-formylphenyl) dihydrogen phosphate > InChI=1/C7H7O5P/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H2,9,10,11)/f/h9-10H > C1=CC=C(C(=C1)C=O)OP(=O)(O)O > C1=CC=C(C(=C1)C=O)OP(=O)(O)O $$$$ SDF file of DB01948 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One 33 37 0 0 0 0 999 V2000 0.3031 -4.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 -1.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 1.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4465 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 1.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 5 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 19 4 0 0 0 0 13 19 4 0 0 0 0 14 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 20 26 4 0 0 0 0 26 27 1 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 M END > DB01948 > 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One > C26H22Cl2F2N2O > 487.3685 > 486.1077 > 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2-one > InChI=1/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2 > C1CNCCC1C2=CC3=C(CCC(=O)N3C4=C(C=CC=C4Cl)Cl)C(=C2)C5=C(C=C(C=C5)F)F > C1CNCCC1C2=CC3=C(CCC(=O)N3C4=C(C=CC=C4Cl)Cl)C(=C2)C5=C(C=C(C=C5)F)F $$$$ SDF file of DB01949 2-Amino-N,3,3-Trimethylbutanamide 10 9 0 0 0 0 999 V2000 1.9779 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -0.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 0.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -0.3442 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0095 -1.1638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > DB01949 > 2-Amino-N,3,3-Trimethylbutanamide > C7H16N2O > 144.2147 > 144.1263 > (2S)-2-amino-N,3,3-trimethylbutanamide > InChI=1/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1/f/h9H > CC(C)(C)C(C(=O)NC)N > CC(C)(C)[C@@H](C(=O)NC)N $$$$ SDF file of DB01950 N-(4-Methoxybenzyl)-N'-(5-Nitro-1,3-Thiazol-2-Yl)Urea 21 22 0 0 0 0 999 V2000 -0.2591 -4.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 -4.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 -3.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 -3.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 -1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 -0.3472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 1.0505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 1.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 2.0901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 3.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 4.2205 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8202 3.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 -1.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 12 16 4 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 6 20 4 0 0 0 0 20 21 4 0 0 0 0 3 21 4 0 0 0 0 M CHG 1 18 -1 M END > DB01950 > N-(4-Methoxybenzyl)-N'-(5-Nitro-1,3-Thiazol-2-Yl)Urea > C12H12N4O4S > 308.3131 > 308.0579 > 1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea > InChI=1/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)/f/h13,15H > COC1=CC=C(C=C1)CNC(=O)NC2=NC=C(S2)[N+](=O)[O-] > COC1=CC=C(C=C1)CNC(=O)NC2=NC=C(S2)[N+](=O)[O-] $$$$ SDF file of DB01951 Gpi-1046 26 27 0 0 0 0 999 V2000 0.5819 -3.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 -3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -2.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 -3.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8592 -2.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 -1.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7058 -1.8050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 -1.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 -1.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -0.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3863 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3863 0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 0.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 0.0886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2918 0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 -0.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 0.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9457 0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1832 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1832 2.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 3.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4207 3.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8332 2.9465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4207 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 M END > DB01951 > Gpi-1046 > C20H28N2O4 > 360.4473 > 360.2049 > 3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate > InChI=1/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1 > CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCC2=CN=CC=C2 > CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCC2=CN=CC=C2 $$$$ SDF file of DB01952 1,N6-Ethenoadenine 12 14 0 0 0 0 999 V2000 1.2915 -1.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -0.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 0.3079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -1.1846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 0.0529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 1.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 1.2724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 1 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 8 12 4 0 0 0 0 M END > DB01952 > 1,N6-Ethenoadenine > C7H5N5 > 159.1481 > 159.0545 > 1H-imidazo[2,1-f]purine > InChI=1/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)/f/h9H > C1=CN2C=NC3=C(C2=N1)NC=N3 > C1=CN2C=NC3=C(C2=N1)NC=N3 $$$$ SDF file of DB01953 Inhibitor of P38 Kinase 17 19 0 0 0 0 999 V2000 0.9303 -0.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 -0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 1.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 1.9752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -1.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 -1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -2.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 -2.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 -2.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 3 11 4 0 0 0 0 6 11 4 0 0 0 0 1 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 M END > DB01953 > Inhibitor of P38 Kinase > C15H14N2 > 222.2851 > 222.1157 > 3-(2-pyridin-4-ylethyl)-1H-indole > InChI=1/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2 > C1=CC=C2C(=C1)C(=CN2)CCC3=CC=NC=C3 > C1=CC=C2C(=C1)C(=CN2)CCC3=CC=NC=C3 $$$$ SDF file of DB01954 4-[3-(Cyclopentyloxy)-4-Methoxyphenyl]-2-Pyrrolidinone 20 22 0 0 0 0 999 V2000 -2.2227 -1.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 -1.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 -1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 -1.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 -0.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 0.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 1.1501 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4183 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6878 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 -0.5177 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8732 -1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 -0.6572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 0.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 0.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 M END > DB01954 > 4-[3-(Cyclopentyloxy)-4-Methoxyphenyl]-2-Pyrrolidinone > C16H21NO3 > 275.3428 > 275.1521 > (4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one > InChI=1/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m1/s1/f/h17H > COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3 > COC1=C(C=C(C=C1)[C@@H]2CC(=O)NC2)OC3CCCC3 $$$$ SDF file of DB01955 1,4-Butanediol 6 5 0 0 0 0 999 V2000 1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > DB01955 > 1,4-Butanediol > C4H10O2 > 90.121 > 90.0681 > butane-1,4-diol > InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 > C(CCO)CO > C(CCO)CO $$$$ SDF file of DB01956 2-Aminoethanesulfonic Acid 7 6 0 0 0 0 999 V2000 1.6671 -0.1132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 0.0849 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -0.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 -0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 2 0 0 0 0 M END > DB01956 > 2-Aminoethanesulfonic Acid > C2H7NO3S > 125.1469 > 125.0147 > 2-aminoethanesulfonic acid > InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h4H > C(CS(=O)(=O)O)N > C(CS(=O)(=O)O)N $$$$ SDF file of DB01957 3-Chlorophenol 8 8 0 0 0 0 999 V2000 0.1786 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9281 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 M END > DB01957 > 3-Chlorophenol > C6H5ClO > 128.5563 > 128.0029 > 3-chlorophenol > InChI=1/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H > C1=CC(=CC(=C1)Cl)O > C1=CC(=CC(=C1)Cl)O $$$$ SDF file of DB01958 5-[4-Tert-Butylphenylsulfanyl]-2,4-Quinazolinediamine 23 25 0 0 0 0 999 V2000 2.8666 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 -1.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 -2.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -1.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -0.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -0.3049 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 0.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 1.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 1.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 2.1701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 1.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2617 2.1701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 0.9326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 -0.3049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 0.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -1.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -1.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 10 21 4 0 0 0 0 14 21 4 0 0 0 0 8 22 4 0 0 0 0 22 23 4 0 0 0 0 5 23 4 0 0 0 0 M END > DB01958 > 5-[4-Tert-Butylphenylsulfanyl]-2,4-Quinazolinediamine > C18H20N4S > 324.4432 > 324.1409 > 5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine > InChI=1/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)/f/h19-20H2 > CC(C)(C)C1=CC=C(C=C1)SC2=CC=CC3=C2C(=NC(=N3)N)N > CC(C)(C)C1=CC=C(C=C1)SC2=CC=CC3=C2C(=NC(=N3)N)N $$$$ SDF file of DB01959 3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester 21 22 0 0 0 0 999 V2000 -1.4823 -3.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 -2.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 -2.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -1.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 -0.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 -1.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 -0.0782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 0.1767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 -0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 -0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 0.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 2.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 1.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 1.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4823 2.0890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0343 1.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 2.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > DB01959 > 3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester > C14H15N3O4 > 289.2866 > 289.1063 > ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate > InChI=1/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3 > CCOC(=O)C1=C(N(N=C1C)C2=CC(=CC=C2)[N+](=O)[O-])C > CCOC(=O)C1=C(N(N=C1C)C2=CC(=CC=C2)[N+](=O)[O-])C $$$$ SDF file of DB01960 7n-Methyl-8-Hydroguanosine-5'-Diphosphate 29 31 0 0 0 0 999 V2000 -0.6044 -3.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -2.2463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 -1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -0.9114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 -0.1268 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1802 0.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 0.9531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8477 1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 1.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 1.5874 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.7839 2.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 0.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 2.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 1.7368 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 2.4905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3543 0.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4436 1.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 1.2081 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8593 1.9927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 0.5406 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9143 0.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 -1.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -2.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -3.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 -1.9914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 -1.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -0.7539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 -0.7539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 M END > DB01960 > 7n-Methyl-8-Hydroguanosine-5'-Diphosphate > C11H19N5O11P2 > 459.243 > 459.0556 > [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1/f/h13,20-21,23H,12H2 > CN1CN(C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O > CN1CN(C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O $$$$ SDF file of DB01961 Cytidine-3'-Monophosphate 21 22 0 0 0 0 999 V2000 -1.1123 -3.4567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -2.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 -2.5005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 -1.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0116 -1.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3474 -1.1028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1544 -1.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 -0.3182 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6921 -0.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 0.7618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3596 1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 0.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 1.0167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3474 1.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 2.4144 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 2.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 1.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 3.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 0.3493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4024 0.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 14 20 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB01961 > Cytidine-3'-Monophosphate > C9H14N3O8P > 323.1965 > 323.0519 > [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate > InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17H,10H2 > C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O > C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O $$$$ SDF file of DB01962 Phosphonotyrosine 17 17 0 0 0 0 999 V2000 0.9666 -1.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -1.7956 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4623 -1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 1.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 2.3294 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 3.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 1.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 2.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -3.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -3.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 7 13 4 0 0 0 0 13 14 4 0 0 0 0 4 14 4 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB01962 > Phosphonotyrosine > C9H12NO6P > 261.1684 > 261.0402 > (2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid > InChI=1/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1/f/h11,13-14H > C1=CC(=CC=C1CC(C(=O)O)N)OP(=O)(O)O > C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O $$$$ SDF file of DB01963 Phenylethane Boronic Acid 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 M END > DB01963 > Phenylethane Boronic Acid > C8H11BO2 > 149.9827 > 150.0852 > 2-phenylethylboronic acid > InChI=1/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2 > B(CCC1=CC=CC=C1)(O)O > B(CCC1=CC=CC=C1)(O)O $$$$ SDF file of DB01964 AL5424 24 26 0 0 0 0 999 V2000 4.1336 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 -1.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 -1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 0.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 0.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 1.3547 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1532 2.1797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 0.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 0.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 -0.1377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 -0.2953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 -1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 0.5297 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 -0.2953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 1.3547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7872 0.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 13 17 4 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 2 0 0 0 0 M END > DB01964 > AL5424 > C13H14N2O6S3 > 390.4551 > 390.0014 > (4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[4,5-e]thiazine-6-sulfonamide > InChI=1/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1/f/h14H2 > COC1=CC=C(C=C1)N2CC(C3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N)O > COC1=CC=C(C=C1)N2C[C@@H](C3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N)O $$$$ SDF file of DB01965 2'-Deoxyuridine 5'-Alpha,Beta-Imido-Triphosphate 28 29 0 0 0 0 999 V2000 0.6991 -2.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 -1.8602 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7387 -1.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 -0.7802 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9541 -0.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 -1.1927 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3559 -1.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 -0.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -0.4783 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.5934 -1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 0.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -0.4783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 0.2362 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.5453 -0.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 0.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 0.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 1.6652 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 2.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 1.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 2.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 -0.2953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 -0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4084 1.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 1.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 0.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > DB01965 > 2'-Deoxyuridine 5'-Alpha,Beta-Imido-Triphosphate > C9H16N3O13P3 > 467.1569 > 466.9896 > [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-(hydroxy-phosphonooxyphosphoryl)phosphonamidic acid > InChI=1/C9H16N3O13P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)24-6(5)4-23-26(16,17)11-27(18,19)25-28(20,21)22/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/t5-,6+,8+/m0/s1/f/h10-11,16,18,20-21H > C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O $$$$ SDF file of DB01966 Di-Stearoyl-3-Sn-Phosphatidylethanolamine 51 50 0 0 0 0 999 V2000 14.0455 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3250 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6167 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8962 -0.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1880 -0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4675 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7592 -0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0387 -0.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3304 -0.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6099 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9016 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 -0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 -0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 -0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6152 -0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 -0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 -1.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 -0.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -0.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -0.2795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2301 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 0.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 1.7933 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.7511 1.8055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 1.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 2.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 4.2469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 -0.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6711 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 0.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 -0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 -0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5287 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2492 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9575 -0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6780 -0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3862 -0.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1067 -0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8150 -0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5355 -0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2438 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9643 -0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6726 -0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3931 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1014 -0.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8219 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 22 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 M END > DB01966 > Di-Stearoyl-3-Sn-Phosphatidylethanolamine > C41H82NO8P > 748.0654 > 747.5778 > [(2R)-1-(2-aminoethoxy-hydroxyphosphoryl)oxy-3-octadecanoyloxypropan-2-yl] octadecanoate > InChI=1/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1/f/h45H > CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC > CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC $$$$ SDF file of DB01967 N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide 28 31 0 0 0 0 999 V2000 -0.0351 4.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 3.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 3.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 2.8498 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 3.1047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 2.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 2.0651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3041 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6012 -0.7303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 -0.9852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8979 -0.5727 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8979 0.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 0.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 -0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 -0.9852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 -1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 -2.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 -3.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 -1.8102 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6012 -2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -2.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2422 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 -1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 -1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 11 28 1 0 0 0 0 23 28 4 0 0 0 0 M END > DB01967 > N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide > C21H31N3O3S > 405.5541 > 405.2086 > N-[3-[(12bS)-7-oxo-1,2,3,4,6,7a,12a,12b-octahydroindolo[3,2-h]quinolizin-12-yl]propyl]propane-2-sulfonamide > InChI=1/C21H31N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,20-22H,5-7,10-14H2,1-2H3/t18-,20u,21?/m0/s1 > CC(C)S(=O)(=O)NCCCN1C2C3CCCCN3CC(=O)C2C4=CC=CC=C41 > CC(C)S(=O)(=O)NCCCN1C2[C@@H]3CCCCN3CC(=O)C2C4=CC=CC=C41 $$$$ SDF file of DB01968 2-Thioethenamine 4 3 0 0 0 0 999 V2000 -1.0717 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 M END > DB01968 > 2-Thioethenamine > C2H5NS > 75.1328 > 75.0143 > (E)-2-aminoethene-1-thiol > InChI=1/C2H5NS/c3-1-2-4/h1-2,4H,3H2/b2-1+ > NC=CS > N\C=C\S $$$$ SDF file of DB01969 Trifluoroacetonyl Coenzyme A 55 57 0 0 0 0 999 V2000 3.1477 -0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 -0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 -0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 0.3637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2534 1.1842 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.0738 1.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 1.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 2.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 2.4896 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.1571 3.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 1.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 2.9745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 2.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 3.1239 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5836 3.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 4.2038 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6859 3.5364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5109 3.5364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 2.8689 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4560 2.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 1.9128 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 1.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4345 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 1.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 4.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 5.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 6.3233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 6.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 6.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 7.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 6.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 5.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 4.8309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 5.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -1.6128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9084 -2.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 -1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 -1.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -2.7689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -3.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -3.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -4.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -3.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -5.0809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 -5.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 -6.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 -6.5725 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9586 -7.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7123 -7.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3797 -7.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 -8.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 -8.6353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 -8.4628 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8847 -9.3695 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 M END > DB01969 > Trifluoroacetonyl Coenzyme A > C24H37F3N7O17P3S > 877.5688 > 877.1132 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,3,3-trifluoro-2-oxopropyl)sulfanylethylamino]propyl]amino]butoxy]phosphoryl] hydrogen phosphate > InChI=1/C24H37F3N7O17P3S/c1-23(2,18(38)21(39)30-4-3-14(36)29-5-6-55-8-13(35)24(25,26)27)9-48-54(45,46)51-53(43,44)47-7-12-17(50-52(40,41)42)16(37)22(49-12)34-11-33-15-19(28)31-10-32-20(15)34/h10-12,16-18,22,37-38H,3-9H2,1-2H3,(H,29,36)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t12-,16-,17-,18+,22-/m1/s1/f/h29-30,40-41,43,45H,28H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)C(F)(F)F)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)C(F)(F)F)O $$$$ SDF file of DB01970 Hg9a-9, Nonanoyl-N-Hydroxyethylglucamide 25 24 0 0 0 0 999 V2000 6.2588 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4009 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 1.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 -0.0660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -2.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -0.0660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6004 -0.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 0.3465 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3149 1.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 -0.0660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0294 -0.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7438 0.3465 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7438 1.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4583 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1728 0.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > DB01970 > Hg9a-9, Nonanoyl-N-Hydroxyethylglucamide > C16H33NO7 > 351.4357 > 351.2257 > N-(2-hydroxyethyl)-N-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]octanamide > InChI=1/C16H33NO7/c1-2-3-4-5-6-7-14(22)17(8-9-18)10-12(20)15(23)16(24)13(21)11-19/h12-13,15-16,18-21,23-24H,2-11H2,1H3/t12-,13+,15-,16+/m1/s1 > CCCCCCCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O > CCCCCCCC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O $$$$ SDF file of DB01971 (2e)-3-(1h-Imidazol-4-Yl)Acrylic Acid 10 10 0 0 0 0 999 V2000 -1.6323 1.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -0.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 -0.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 -0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -0.8647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 0.4421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 M END > DB01971 > (2e)-3-(1h-Imidazol-4-Yl)Acrylic Acid > C6H6N2O2 > 138.124 > 138.0429 > 3-(3H-imidazol-4-yl)prop-2-enoic acid > InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/f/h8-9H > C1=C(NC=N1)C=CC(=O)O > C1=C(NC=N1)C=CC(=O)O $$$$ SDF file of DB01972 Guanosine-5'-Monophosphate 24 26 0 0 0 0 999 V2000 2.4083 -0.8509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 -1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -0.8509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -1.0085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 -1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -2.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -2.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -3.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 -2.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -0.2238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2897 0.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 1.1110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5197 1.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 2.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 2.8518 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 3.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 2.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 3.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 0.8561 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2267 1.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 0.0311 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2267 -0.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > DB01972 > Guanosine-5'-Monophosphate > C10H14N5O8P > 363.2206 > 363.058 > [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h13,19-20H,11H2 > C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=NC2=O)N $$$$ SDF file of DB01973 O-Benzylsulfonyl-Serine 17 17 0 0 0 0 999 V2000 1.8912 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 -1.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4623 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8912 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB01973 > O-Benzylsulfonyl-Serine > C10H13NO5S > 259.2789 > 259.0514 > 2-amino-3-[(phenylmethane)sulfonyloxy]propanoic acid > InChI=1/C10H13NO5S/c11-9(10(12)13)6-16-17(14,15)7-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/f/h12H > NC(COS(=O)(=O)CC1=CC=CC=C1)C(O)=O > N[C@@H](COS(=O)(=O)CC1=CC=CC=C1)C(O)=O $$$$ SDF file of DB01974 2-Amino-3-[5-(Amino-Carboxy-Methyl)-2,3-Dihydro-Isoxazol-3-Ylsulfanyl]-Propionic Acid 17 17 0 0 0 0 999 V2000 -2.3754 1.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 0.1906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4503 -0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 0.4473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 0.1699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1877 -0.6218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 -0.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 0.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 0.3637 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2761 1.1654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -1.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 0.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 -1.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 -0.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB01974 > 2-Amino-3-[5-(Amino-Carboxy-Methyl)-2,3-Dihydro-Isoxazol-3-Ylsulfanyl]-Propionic Acid > C8H13N3O5S > 263.2709 > 263.0576 > 2-amino-3-({5-[amino(carboxy)methyl]-2,3-dihydro-1,2-oxazol-3-yl}sulfanyl)propanoic acid > InChI=1/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/f/h12,14H > NC(CSC1NOC(=C1)C(N)C(O)=O)C(O)=O > N[C@@H](CS[C@@H]1NOC(=C1)[C@@H](N)C(O)=O)C(O)=O $$$$ SDF file of DB01975 AMPCPR 36 39 0 0 0 0 999 V2000 -0.2729 -4.7405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 -3.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -3.5030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -2.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 -2.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 -2.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -2.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 -3.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -3.7580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 -3.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -1.6385 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5421 -0.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.3036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7720 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 0.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 1.4372 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.4947 1.6921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0745 1.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 2.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 2.3933 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.1803 3.2003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 1.5863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 2.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 2.1233 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1309 1.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 1.9837 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 1.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6738 2.7907 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2258 3.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 2.8770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4408 3.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 -0.5585 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4790 -0.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 -1.3835 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4790 -1.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 13 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 11 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > DB01975 > AMPCPR > C16H25N5O13P2 > 557.3429 > 557.0924 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl]methyl]phosphinic acid > InChI=1/C16H25N5O13P2/c17-13-8-14(19-3-18-13)21(4-20-8)15-11(24)9(22)6(33-15)1-31-35(27,28)5-36(29,30)32-2-7-10(23)12(25)16(26)34-7/h3-4,6-7,9-12,15-16,22-26H,1-2,5H2,(H,27,28)(H,29,30)(H2,17,18,19)/t6-,7-,9-,10-,11-,12-,15-,16+/m1/s1/f/h27,29H,17H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(CP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)O $$$$ SDF file of DB01976 Aminoanthracene 15 17 0 0 0 0 999 V2000 1.3337 -1.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 2 15 4 0 0 0 0 6 15 4 0 0 0 0 M END > DB01976 > Aminoanthracene > C14H11N > 193.2438 > 193.0891 > anthracen-1-amine > InChI=1/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2 > C1=CC=C2C=C3C(=CC2=C1)C=CC=C3N > C1=CC=C2C=C3C(=CC2=C1)C=CC=C3N $$$$ SDF file of DB01977 6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine 22 24 0 0 0 0 999 V2000 3.1177 -2.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8322 -1.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 -0.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 0.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 M END > DB01977 > 6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine > C18H15N3O > 289.3312 > 289.1215 > 6-carbamimidoyl-N-phenylnaphthalene-2-carboxamide > InChI=1/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)/f/h19,21H,20H2/b19-17- > C1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)C=C(C=C3)C(=N)N > C1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)C=C(C=C3)C(=N)N $$$$ SDF file of DB01978 7,9-Dimethylguanine 13 14 0 0 0 0 999 V2000 1.2109 -1.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -0.7309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 -0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 0.6040 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2109 1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 0.3490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 -0.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 -0.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 2 13 4 0 0 0 0 6 13 4 0 0 0 0 M CHG 1 4 1 M END > DB01978 > 7,9-Dimethylguanine > C7H11N5O > 181.1951 > 181.0964 > 2-amino-7,9-dimethyl-3,8-dihydropurin-6-one > InChI=1/C7H11N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H2,1-2H3,(H3,8,9,10,13)/f/h9H,8H2 > CN1CN(C2=C1C(=O)N=C(N2)N)C > CN1CN(C2=C1C(=O)N=C(N2)N)C $$$$ SDF file of DB01979 O1-Methyl-Mannose 13 13 0 0 0 0 999 V2000 0.6046 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.7615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6046 -0.3490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3190 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 0.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.8885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1099 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -0.3490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB01979 > O1-Methyl-Mannose > C7H14O6 > 194.1825 > 194.079 > (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol > InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1 > COC1C(C(C(C(O1)CO)O)O)O > CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB01980 Para-Iodo-D-Phenylalanine Hydroxamic Acid 14 14 0 0 0 0 999 V2000 1.0207 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4083 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 2.8875 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > DB01980 > Para-Iodo-D-Phenylalanine Hydroxamic Acid > C9H11IN2O2 > 306.1003 > 305.9865 > (2R)-2-amino-N-hydroxy-3-(4-iodophenyl)propanamide > InChI=1/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/t8-/m1/s1/f/h12H > C1=CC(=CC=C1CC(C(=O)NO)N)I > C1=CC(=CC=C1C[C@H](C(=O)NO)N)I $$$$ SDF file of DB01981 3,6-Anhydro-D-Galactose-2-Sulfate 15 16 0 0 0 0 999 V2000 -1.6331 0.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9081 -0.3952 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8091 -1.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -1.7625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9205 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 -0.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 -0.4740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2975 -1.2352 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2544 -1.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 0.1596 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1269 1.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 1.7220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1738 2.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 1.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 2.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 M END > DB01981 > 3,6-Anhydro-D-Galactose-2-Sulfate > C6H10O8S > 242.2038 > 242.0096 > [(1S,2R,3S,5R,8S)-3,8-dihydroxy-4,7-dioxabicyclo[3.2.1]octan-2-yl] hydrogen sulfate > InChI=1/C6H10O8S/c7-3-2-1-12-4(3)5(6(8)13-2)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/t2-,3+,4+,5-,6+/m1/s1/f/h9H > C1C2C(C(O1)C(C(O2)O)OS(=O)(=O)O)O > C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O)OS(=O)(=O)O)O $$$$ SDF file of DB01982 D-Mannuronic Acid 13 13 0 0 0 0 999 V2000 -0.1649 -1.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -1.0471 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5496 -0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1649 0.6029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1649 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.6346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB01982 > D-Mannuronic Acid > C6H10O7 > 194.1394 > 194.0427 > (2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid > InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6-/m0/s1/f/h10H > C1(C(C(OC(C1O)O)C(=O)O)O)O > [C@@H]1([C@@H]([C@H](O[C@@H]([C@H]1O)O)C(=O)O)O)O $$$$ SDF file of DB01983 2(S)-Amino-6-Boronohexanoic Acid 13 12 0 0 0 0 999 V2000 1.6273 0.8872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 0.0707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7434 -0.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 -0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 0.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 0.1727 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 -1.7790 -0.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 0.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -0.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -1.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9238 -0.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 1 7 -1 M END > DB01983 > 2(S)-Amino-6-Boronohexanoic Acid > C6H16BNO5 > 193.0059 > 193.1122 > [(5S)-5-azaniumyl-6-hydroxy-6-oxohexyl]-trihydroxyboron > InChI=1/C6H15BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h5,11-13H,1-4,8H2,(H,9,10)/q-1/p+1/t5-/m0/s1/fC6H16BNO5/h8-9H/q > [B-](CCCCC(C(=O)O)[NH3+])(O)(O)O > [B-](CCCC[C@@H](C(=O)O)[NH3+])(O)(O)O $$$$ SDF file of DB01984 4-[2-(3-Benzyloxycarbonylamino-4-Cyclohexyl-1-Hydroxy-2-Oxo-Butylamino)-5-Guanidino-Pentanoylamino]-4-(1-Carboxy-2-Cyclohexyl-Ethylcarbamoyl)-Butyric Acid 55 57 0 0 0 0 999 V2000 -2.8504 1.9670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1359 2.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1359 3.2045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 1.9670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 0.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -0.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 -0.5080 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7220 -0.0955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 0.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 1.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 0.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 1.9670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7220 2.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 3.2045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4364 3.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 4.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 4.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 4.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 3.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 2.3795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 3.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 3.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 3.6170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 4.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 4.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 4.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 4.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 5.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 6.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 5.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 -1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -1.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -1.7455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -2.5705 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0075 -2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 -3.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -4.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -3.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -5.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 -2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1359 -2.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 -3.8080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1359 -4.2205 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1359 -5.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -5.4580 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5649 -5.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 -5.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 -6.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5649 -6.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -6.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -3.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -2.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5649 -4.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 8 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 36 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 47 52 1 0 0 0 0 45 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 M END > DB01984 > 4-[2-(3-Benzyloxycarbonylamino-4-Cyclohexyl-1-Hydroxy-2-Oxo-Butylamino)-5-Guanidino-Pentanoylamino]-4-(1-Carboxy-2-Cyclohexyl-Ethylcarbamoyl)-Butyric Acid > C38H57N7O10 > 771.9001 > 771.4167 > (4S)-5-[[(2S)-3-cyclohexyl-1-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[4-cyclohexyl-2-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid > InChI=1/C38H57N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30H,1-2,4-7,10-14,17-23H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)(H4,39,40,41)/t27-,28-,29?,30-/m0/s1/f/h42-46,52H,39-40H2 > C1CCC(CC1)CC(C(=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC2CCCCC2)C(=O)O)NC(=O)OCC3=CC=CC=C3 > C1CCC(CC1)CC(C(=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)O)NC(=O)OCC3=CC=CC=C3 $$$$ SDF file of DB01985 N-Alpha-L-Acetyl-Arginine 15 14 0 0 0 0 999 V2000 -2.2323 -0.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2851 -0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 0.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 0.3659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1725 0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 1.4637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 0.2744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -1.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 -1.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB01985 > N-Alpha-L-Acetyl-Arginine > C8H16N4O3 > 216.2376 > 216.1222 > (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid > InChI=1/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1/f/h12,14H,9-10H2 > CC(=O)NC(CCCN=C(N)N)C(=O)O > CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O $$$$ SDF file of DB01986 3-Fluoro-2-Methyl-Aniline 9 9 0 0 0 0 999 V2000 -0.0000 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 2 8 4 0 0 0 0 8 9 1 0 0 0 0 M END > DB01986 > 3-Fluoro-2-Methyl-Aniline > C7H8FN > 125.1435 > 125.0641 > 3-fluoro-2-methylaniline > InChI=1/C7H8FN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3 > CC1=C(C=CC=C1F)N > CC1=C(C=CC=C1F)N $$$$ SDF file of DB01987 Thiamin Diphosphate 26 27 0 0 0 0 999 V2000 1.2826 -4.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 -3.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -2.9617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4335 -2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -2.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -1.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 -1.1225 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1140 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 -0.0425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 2.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 3.0079 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.6895 3.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 2.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 3.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 3.4494 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.4541 4.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 2.6424 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0896 3.2779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1555 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9805 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -3.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4354 -3.4763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 -3.9179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 10 22 4 0 0 0 0 7 22 4 0 0 0 0 22 23 1 0 0 0 0 5 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 2 26 4 0 0 0 0 M CHG 2 7 1 20 -1 M END > DB01987 > Thiamin Diphosphate > C12H19N4O7P2S+ > 425.3144 > 425.045 > 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate > InChI=1/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1/fC12H19N4O7P2S/h17-18,20H,13H2/q+1 > CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O > CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB01988 6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine 62 67 0 1 0 0 0 0 0999 V2000 7.1962 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2862 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2862 1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2791 -0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2791 2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7281 -0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7281 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 17 2 0 0 0 0 5 32 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 1 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 15 19 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 18 22 2 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 26 29 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 28 33 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 34 1 0 0 0 0 30 57 1 0 0 0 0 31 35 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > DB01988 > 6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine > C30H27N5 > 457.5689 > 457.2266 > 3-naphthalen-2-yl-6-[(3S)-3-(phenylmethyl)piperazin-1-yl]-4-pyridin-4-ylpyridazine > InChI=1/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/t27-/m0/s1 > C1CN(CC(N1)CC2=CC=CC=C2)C3=NN=C(C(=C3)C4=CC=NC=C4)C5=CC6=CC=CC=C6C=C5 > C1CN(C[C@@H](N1)CC2=CC=CC=C2)C3=NN=C(C(=C3)C4=CC=NC=C4)C5=CC6=CC=CC=C6C=C5 $$$$ SDF file of DB01989 Carbobenzoxy-Pro-Lys-Phe-Y(Po2)-Ala-Pro-Ome 52 55 0 0 0 0 999 V2000 3.2683 -5.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -5.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 -4.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -4.6243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 -3.6681 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0108 -3.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0108 -2.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 -2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7412 -3.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 -3.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 -3.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 -2.2862 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9162 -1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -2.2862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 -1.5717 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.4482 -1.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 -1.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 -0.8573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9713 -0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 -1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 -3.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -3.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 -2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 -0.1428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 0.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 0.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 1.2862 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0912 1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7412 2.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 2.7151 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1463 2.0006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 2.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 2.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 3.4296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1893 4.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 4.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 4.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 3.5158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 2.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 2.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 3.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 2.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 2.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9397 3.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 3.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2987 2.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0437 2.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 2.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 47 52 4 0 0 0 0 M CHG 1 34 1 M END > DB01989 > Carbobenzoxy-Pro-Lys-Phe-Y(Po2)-Ala-Pro-Ome > C37H52N5O9P > 741.8106 > 741.3503 > [(1R)-1-[[(2S)-6-amino-2-[[(2S)-1-(phenylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-phenylethyl]-[(2S)-3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-methyl-3-oxopropyl]phosphinic acid > InChI=1/C37H52N5O9P/c1-26(35(45)41-21-12-19-31(41)36(46)50-2)25-52(48,49)32(23-27-13-5-3-6-14-27)40-33(43)29(17-9-10-20-38)39-34(44)30-18-11-22-42(30)37(47)51-24-28-15-7-4-8-16-28/h3-8,13-16,26,29-32H,9-12,17-25,38H2,1-2H3,(H,39,44)(H,40,43)(H,48,49)/t26-,29+,30+,31+,32-/m1/s1/f/h39-40,48H > CC(CP(=O)(C(CC1=CC=CC=C1)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)OCC3=CC=CC=C3)O)C(=O)N4CCCC4C(=O)OC > C[C@H](CP(=O)([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)OCC3=CC=CC=C3)O)C(=O)N4CCC[C@H]4C(=O)OC $$$$ SDF file of DB01990 Cholesterol-Sulfate 32 35 0 0 0 0 999 V2000 3.4316 -4.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -3.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -3.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 -2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 -2.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8598 -1.5562 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3077 -2.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 -0.7716 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0897 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 0.3083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1057 0.7208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1057 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 1.5458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7522 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 0.7208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3232 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 0.3083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6087 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 -0.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7614 -1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 2.7833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 2.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 2.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 3.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 9 26 1 0 0 0 0 12 26 1 0 0 0 0 26 27 1 0 0 0 0 18 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 2 0 0 0 0 M END > DB01990 > Cholesterol-Sulfate > C27H46O4S > 466.7167 > 466.3117 > [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate > InChI=1/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/f/h28H > CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C > CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C $$$$ SDF file of DB01991 Tu-514 30 30 0 0 0 0 999 V2000 3.3580 -7.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -6.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 -6.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 -5.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 -4.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 -4.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -3.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -1.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 1.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 1.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 2.1863 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9288 2.5988 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9288 3.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 3.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 3.4238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0722 3.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 4.6613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 2.5988 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0722 2.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 2.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 3.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 2.1863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 2.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > DB01991 > Tu-514 > C22H41NO7 > 431.5634 > 431.2883 > [(2R,3S,4R,5S)-3-hydroxy-5-[2-(hydroxyamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-4-yl] tetradecanoate > InChI=1/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18+,21+,22+/m0/s1/f/h23H > CCCCCCCCCCCCCC(=O)OC1C(COC(C1O)CO)CC(=O)NO > CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@@H]([C@H]1O)CO)CC(=O)NO $$$$ SDF file of DB01992 Coenzyme A 48 50 0 0 0 0 999 V2000 2.7450 -2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -1.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 -1.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 -0.8318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 -0.0113 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.6711 -0.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9369 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 1.2941 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.7544 1.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 0.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 1.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1809 1.9284 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1809 2.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6037 3.0084 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0887 2.3409 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9137 2.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6037 1.6735 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8587 0.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 0.7173 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 -0.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 1.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 0.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 3.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 4.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 5.1279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 4.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 5.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 6.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 4.8729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 4.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 3.6354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 4.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 -2.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5057 -3.2932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 -3.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 -2.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 -3.9643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 -4.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 -5.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 -5.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 -4.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 -6.2764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -6.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 -7.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 -7.7680 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 M END > DB01992 > Coenzyme A > C21H36N7O16P3S > 767.5341 > 767.1152 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl] hydrogen phosphate > InChI=1/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1/f/h23-24,33-34,36,38H,22H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O $$$$ SDF file of DB01993 N-(5'-Phosphopyridoxyl)-D-Alanine 21 21 0 0 0 0 999 V2000 0.9186 -2.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -1.6893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2041 -0.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 0.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 2.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 2.0232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 0.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 0.3732 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 -0.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 1.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 -0.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -2.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -1.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -2.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > DB01993 > N-(5'-Phosphopyridoxyl)-D-Alanine > C11H17N2O7P > 320.2356 > 320.0773 > (2R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acid > InChI=1/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1/f/h15,17-18H > CC1=NC=C(C(=C1O)CNC(C)C(=O)O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CN[C@H](C)C(=O)O)COP(=O)(O)O $$$$ SDF file of DB01994 2-(Pyrido[1,2-E]Purin-4-Yl)Amino-Ethanol 17 19 0 0 0 0 999 V2000 2.1677 -2.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 -1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -1.2944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 -0.0569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 1.1806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 1.0231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 1.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9164 1.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 1.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 0.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -0.3118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 -0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 5 17 4 0 0 0 0 9 17 4 0 0 0 0 M END > DB01994 > 2-(Pyrido[1,2-E]Purin-4-Yl)Amino-Ethanol > C11H11N5O > 229.2379 > 229.0964 > 2-(purino[9,8-a]pyridin-4-ylamino)ethanol > InChI=1/C11H11N5O/c17-6-4-12-10-9-11(14-7-13-10)16-5-2-1-3-8(16)15-9/h1-3,5,7,17H,4,6H2,(H,12,13,14)/f/h12H > C1=CC2=NC3=C(N2C=C1)N=CN=C3NCCO > C1=CC2=NC3=C(N2C=C1)N=CN=C3NCCO $$$$ SDF file of DB01995 5-Methylcytidine-5'-Monophosphate 22 23 0 0 0 0 999 V2000 0.1288 -2.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 -2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 -1.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 -0.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -0.0258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3192 0.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 1.0541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9867 1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 1.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 1.6884 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 2.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 1.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 2.1733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 1.3091 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7203 2.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 0.6416 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7753 0.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 -0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 -0.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -1.7666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 -2.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -3.1643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > DB01995 > 5-Methylcytidine-5'-Monophosphate > C10H16N3O8P > 337.2231 > 337.0675 > {[5-(4-amino-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid > InChI=1/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/f/h17-18H,11H2 > CC1=CN(C2OC(COP(O)(O)=O)C(O)C2O)C(=O)N=C1N > CC1=CN([C@@H]2O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]2O)C(=O)N=C1N $$$$ SDF file of DB01996 3-Methylpyridine 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 M END > DB01996 > 3-Methylpyridine > C6H7N > 93.1265 > 93.0578 > 3-methylpyridine > InChI=1/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3 > CC1=CN=CC=C1 > CC1=CN=CC=C1 $$$$ SDF file of DB01997 3-Bromo-7-Nitroindazole 13 14 0 0 0 0 999 V2000 -0.1963 -1.7300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5182 -1.3175 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2326 -1.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 -0.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 1.7846 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 0.3325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 -0.3349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 -0.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 8 13 4 0 0 0 0 M CHG 2 1 -1 2 1 M END > DB01997 > 3-Bromo-7-Nitroindazole > C7H4BrN3O2 > 242.0296 > 240.9487 > 3-bromo-7-nitro-2H-indazole > InChI=1/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)/f/h10H > C1=CC2=C(NN=C2C(=C1)[N+](=O)[O-])Br > C1=CC2=C(NN=C2C(=C1)[N+](=O)[O-])Br $$$$ SDF file of DB01998 2-[3,4-Dihydroxy-2-Hydroxymethyl-5-(2-Hydroxy-Nonyl)-Tetrahydro-Furan-2-Yloxy]-6-Hydroxymethyl-Tetra Hydro-Pyran-3,4,5-Triol 31 32 0 0 0 0 999 V2000 -0.4477 -5.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 -4.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 -4.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4899 -3.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 -2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 -0.6933 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2771 -0.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3811 0.7044 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5965 0.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 1.7843 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1022 2.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 2.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 2.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 1.5071 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6452 0.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 0.1545 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1059 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 0.4205 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6678 -0.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 1.2298 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9880 1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 1.7731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7463 2.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3811 2.0393 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6361 2.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 1.3718 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6911 1.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 26 27 1 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB01998 > 2-[3,4-Dihydroxy-2-Hydroxymethyl-5-(2-Hydroxy-Nonyl)-Tetrahydro-Furan-2-Yloxy]-6-Hydroxymethyl-Tetra Hydro-Pyran-3,4,5-Triol > C20H38O11 > 454.5091 > 454.2414 > (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3/t11?,12-,13-,14-,15-,16+,17-,18+,19-,20+/m1/s1 > CCCCCCCC(CC1C(C(C(O1)(CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)O > CCCCCCCC(C[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O $$$$ SDF file of DB01999 5,10,15,20-Tetrakis(4-Sulpfonatophenyl)-21h,23h-Porphine 64 72 0 0 0 0 999 V2000 4.2134 -3.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 -4.3274 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -4.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -4.9857 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9572 -3.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 -2.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 -2.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 -1.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 -3.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 -3.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 -1.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -1.0571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 -0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 1.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 1.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 2.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 2.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7007 3.1145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 3.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 2.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 3.5943 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6744 1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 2.2170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3251 0.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 0.7585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 -0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 -0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6734 -1.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 -2.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 -2.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 -2.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 -1.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9139 -1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8584 -2.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0893 -2.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 -2.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5829 -3.0765 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1822 -3.8332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1251 -2.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2904 -3.5482 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6807 2.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 3.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5381 3.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 3.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 2.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 4.6824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 4.3081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 5.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4428 5.3974 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6918 2.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 -0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 30 34 4 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 11 39 1 0 0 0 0 39 40 2 0 0 0 0 36 40 1 0 0 0 0 35 41 1 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 41 46 4 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 29 51 1 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 51 56 4 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 28 61 1 0 0 0 0 61 62 2 0 0 0 0 26 62 1 0 0 0 0 14 63 1 0 0 0 0 63 64 2 0 0 0 0 12 64 1 0 0 0 0 M CHG 4 4 -1 25 -1 50 -1 60 -1 M END > DB01999 > 5,10,15,20-Tetrakis(4-Sulpfonatophenyl)-21h,23h-Porphine > C44H34N4O12S4-4 > 939.0204 > 938.1056 > [hydroxy({4-[7,12,17-tris({4-[hydroxy(oxido)hydroxysulfanyl]phenyl})-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenyl})hydroxysulfanyl]olate > InChI=1/C44H38N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-46,49-60H/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-/fC44H34N4O12S4/h49,52,55,58h/q-4 > C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(O)(O)[O-])C8=CC=C(C=C8)S(O)(O)[O-])C9=CC=C(C=C9)S(O)(O)[O-])N3)S(O)(O)[O-] > C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(O)(O)[O-])C8=CC=C(C=C8)S(O)(O)[O-])C9=CC=C(C=C9)S(O)(O)[O-])N3)S(O)(O)[O-] $$$$ SDF file of DB02000 Gamma-Phenyl-Butyric Acid 12 12 0 0 0 0 999 V2000 1.6076 -1.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 M END > DB02000 > Gamma-Phenyl-Butyric Acid > C10H12O2 > 164.2011 > 164.0837 > 4-phenylbutanoic acid > InChI=1/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/f/h11H > C1=CC=C(C=C1)CCCC(=O)O > C1=CC=C(C=C1)CCCC(=O)O $$$$ SDF file of DB02001 5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine 25 28 0 0 0 0 999 V2000 1.1838 -2.4046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -1.1671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 -0.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 -1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 0.0704 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 1.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 1.7204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 1.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 2.5454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 2.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 2.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 -1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 -2.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 -2.4046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 7 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 6 24 4 0 0 0 0 24 25 4 0 0 0 0 2 25 4 0 0 0 0 M END > DB02001 > 5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine > C18H19N5OS > 353.4414 > 353.131 > 5-(4-morpholin-4-ylphenyl)sulfanylquinazoline-2,4-diamine > InChI=1/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)/f/h19-20H2 > C1COCCN1C2=CC=C(C=C2)SC3=CC=CC4=C3C(=NC(=N4)N)N > C1COCCN1C2=CC=C(C=C2)SC3=CC=CC4=C3C(=NC(=N4)N)N $$$$ SDF file of DB02002 2-Aminoprop-2-Enamide 6 5 0 0 0 0 999 V2000 0.8250 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB02002 > 2-Aminoprop-2-Enamide > C3H6N2O > 86.0925 > 86.048 > 2-aminoprop-2-enamide > InChI=1/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)/f/h5H2 > C=C(C(=O)N)N > C=C(C(=O)N)N $$$$ SDF file of DB02003 Delta-Bis(2,2'-Bipyridine)Imidazole Ruthenium (Ii) 30 36 0 0 0 0 999 V2000 -2.4200 -1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 -0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -0.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -0.5108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -1.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 -1.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -2.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -2.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -0.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -0.1995 0.0000 Ru 0 2 0 0 0 0 0 0 0 0 0 0 0.2245 0.5796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 1.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 0.0745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 0.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 0.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 1.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 1.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 2.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 1.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 0.5061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 13 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 13 30 1 0 0 0 0 25 30 4 0 0 0 0 M CHG 1 13 2 M END > DB02003 > Delta-Bis(2,2'-Bipyridine)Imidazole Ruthenium (Ii) > C23H20N6Ru+2 > 481.5151 > 482.0793 > 2H-imidazole; 2-pyridin-2-ylpyridine; ruthenium(+2) cation > InChI=1/2C10H8N2.C3H4N2.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-5-3-4-1;/h2*1-8H;1-2H,3H2;/q;;;+2 > C1N=CC=N1.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Ru+2] > C1N=CC=N1.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Ru+2] $$$$ SDF file of DB02004 5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine 27 29 0 0 0 0 999 V2000 2.6462 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7840 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 3 10 4 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 4 0 0 0 0 18 19 4 0 0 0 0 11 19 4 0 0 0 0 18 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 20 26 4 0 0 0 0 26 27 1 0 0 0 0 M END > DB02004 > 5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine > C19H18Cl2N4O2 > 405.2778 > 404.0807 > 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine > InChI=1/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)/f/h23H2 > COC1=CC(=CC(=C1)C2=NC(=C(C(=N2)N)CN)C3=C(C=C(C=C3)Cl)Cl)OC > COC1=CC(=CC(=C1)C2=NC(=C(C(=N2)N)CN)C3=C(C=C(C=C3)Cl)Cl)OC $$$$ SDF file of DB02005 2-Oxo-3-Pentenoic Acid 8 7 0 0 0 0 999 V2000 1.9755 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 -1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 -0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB02005 > 2-Oxo-3-Pentenoic Acid > C5H6O3 > 114.0993 > 114.0317 > (Z)-2-oxopent-3-enoic acid > InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/b3-2-/f/h7H > CC=CC(=O)C(=O)O > C\C=C/C(=O)C(=O)O $$$$ SDF file of DB02006 Br-Coeleneterazine 34 38 0 0 0 0 999 V2000 1.8826 0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 -0.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 -0.4080 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6997 -0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -0.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5153 1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 1.5908 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 0.2594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 0.4170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0725 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 0.0045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -0.8205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 -1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -1.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -2.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 -2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 23 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 1 0 0 0 0 31 33 4 0 0 0 0 33 34 4 0 0 0 0 28 34 4 0 0 0 0 M END > DB02006 > Br-Coeleneterazine > C26H22BrN3O4 > 520.3746 > 519.0794 > (2S)-2-[(4-bromophenyl)methyl]-2-hydroperoxy-6-(4-hydroxyphenyl)-8-(phenylmethyl)-7,8-dihydroimidazo[3,2-a]pyrazin-3-one > InChI=1/C26H22BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22u,26-/m0/s1 > C1=CC=C(C=C1)CC2C3=NC(C(=O)N3C=C(N2)C4=CC=C(C=C4)O)(CC5=CC=C(C=C5)Br)OO > C1=CC=C(C=C1)CC2C3=N[C@@](C(=O)N3C=C(N2)C4=CC=C(C=C4)O)(CC5=CC=C(C=C5)Br)OO $$$$ SDF file of DB02007 Alpha-D-Glucose-6-Phosphate 16 16 0 0 0 0 999 V2000 -0.8038 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -1.1344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0893 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 0.1031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6252 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 0.5156 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 -0.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8038 1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 0.1031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2327 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2327 -1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > DB02007 > Alpha-D-Glucose-6-Phosphate > C6H13O9P > 260.1358 > 260.0297 > [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate > InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1/f/h11-12H > C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB02008 1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine 34 37 0 0 0 0 999 V2000 -0.6708 -3.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -3.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -2.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 -2.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 -1.3033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 -1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 -0.0658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 -1.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 1.1717 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 1.1717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 0.1891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 -0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 -0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 0.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2884 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 2.3796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2884 3.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 3.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 3.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 0.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2884 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 -1.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 26 31 4 0 0 0 0 31 32 4 0 0 0 0 23 32 4 0 0 0 0 21 33 4 0 0 0 0 33 34 4 0 0 0 0 5 34 1 0 0 0 0 19 34 4 0 0 0 0 M END > DB02008 > 1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine > C25H26FN5O3 > 463.504 > 463.202 > N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]acetamide > InChI=1/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)/f/h27-28H > CCCCN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3F)NC(=N2)CC4=CC=C(C=C4)NC(=O)C > CCCCN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3F)NC(=N2)CC4=CC=C(C=C4)NC(=O)C $$$$ SDF file of DB02009 L-756,423 48 53 0 0 0 0 999 V2000 -2.8307 -2.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 -2.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4876 -1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 -1.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 -2.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 -1.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 -0.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 -1.7431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2382 -2.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 -2.6993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 -2.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -1.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 -1.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.2677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1629 0.0961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6531 1.6654 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4600 1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3711 2.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 3.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 2.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 3.0631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 3.8477 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1801 4.5152 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0051 4.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 5.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0894 4.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 5.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 4.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 4.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 3.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0894 4.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 -3.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 -4.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 -4.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 -4.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -5.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -6.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -6.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 -5.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -4.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 18 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 29 38 1 0 0 0 0 33 38 4 0 0 0 0 10 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 42 47 4 0 0 0 0 47 48 4 0 0 0 0 40 48 4 0 0 0 0 M END > DB02009 > L-756,423 > C39H48N4O5 > 652.8222 > 652.3625 > (2S)-4-(1-benzofuran-2-ylmethyl)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentyl]piperazine-2-carboxamide > InChI=1/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36+/m1/s1/f/h40-41H > CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CC6=CC=CC=C6O5 > CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CC6=CC=CC=C6O5 $$$$ SDF file of DB02010 Staurosporine 35 42 0 0 0 0 999 V2000 -2.0279 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 2.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 2.4520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6216 2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0412 1.3782 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4578 1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 1.2046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0514 0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 1.7839 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7020 1.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 1.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 0.4183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 0.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0206 0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7446 0.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 -0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 -1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 -1.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 -2.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 -2.7735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 -2.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 -2.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 -1.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 -0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -1.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 0.4618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 -0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 -0.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 20 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 32 33 4 0 0 0 0 5 33 1 0 0 0 0 33 34 4 0 0 0 0 26 34 4 0 0 0 0 34 35 4 0 0 0 0 12 35 4 0 0 0 0 19 35 4 0 0 0 0 M END > DB02010 > Staurosporine > C28H26N4O3 > 466.531 > 466.2005 > 3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-16-one > InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1/f/h30H > CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC > C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC $$$$ SDF file of DB02011 N-(Phosphonoacetyl)-L-Ornithine 16 15 0 0 0 0 999 V2000 2.3954 0.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 0.0717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5437 -0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1242 -0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5382 0.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 0.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 -0.7478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 0.2356 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 -0.5215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 0.9927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4719 -0.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9632 -0.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -1.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -0.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB02011 > N-(Phosphonoacetyl)-L-Ornithine > C7H15N2O6P > 254.1776 > 254.0668 > (2S)-2-amino-5-[(2-phosphonoacetyl)amino]pentanoic acid > InChI=1/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1/f/h9,11,13-14H > C(CC(C(=O)O)N)CNC(=O)CP(=O)(O)O > C(C[C@@H](C(=O)O)N)CNC(=O)CP(=O)(O)O $$$$ SDF file of DB02013 Monoazido-Mu-Oxo-Diiron 6 5 0 0 0 0 999 V2000 -1.6970 -0.5614 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 0.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 -0.1651 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 0.4293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0487 0.2312 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8496 0.0330 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 2 0 0 0 0 M CHG 2 5 1 6 -1 M END > DB02013 > Monoazido-Mu-Oxo-Diiron > Fe2+4 > 111.69 > 111.8699 > iron(+2) cation > InChI=1/2Fe/q2*+2 > [Fe+2].[Fe+2] > [Fe+2].[Fe+2] $$$$ SDF file of DB02014 Compound 9 30 32 0 0 0 0 999 V2000 -1.2706 0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 -0.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3325 -0.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 -1.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9464 -1.2364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 -3.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 -3.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -2.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 -2.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 -1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 -1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 -0.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 -0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 0.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 0.3073 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 0.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 1.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 1.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 2.6135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 2.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7273 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 3.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 3.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 4.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 16 22 4 0 0 0 0 21 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 23 27 4 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END > DB02014 > Compound 9 > C21H16FNO7 > 413.3526 > 413.0911 > 5-[2-fluoro-5-[(E)-3-(3-hydroxy-2-methoxycarbonylphenoxy)prop-1-enyl]phenyl]-1,2-oxazole-3-carboxylic acid > InChI=1/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+/f/h25H > COC(=O)C1=C(C=CC=C1OCC=CC2=CC(=C(C=C2)F)C3=CC(=NO3)C(=O)O)O > COC(=O)C1=C(C=CC=C1OC\C=C\C2=CC(=C(C=C2)F)C3=CC(=NO3)C(=O)O)O $$$$ SDF file of DB02015 Dihydrofolic Acid 32 34 0 0 0 0 999 V2000 5.5595 -2.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -2.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -1.2504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1305 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1305 -0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -2.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 -2.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -2.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 -0.8379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2727 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 -1.2504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 -0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 1.2246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 1.6371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0142 2.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 3.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 4.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4431 4.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4431 1.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1305 -2.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 7 32 1 0 0 0 0 2 32 1 0 0 0 0 M END > DB02015 > Dihydrofolic Acid > C19H21N7O6 > 443.4133 > 443.1553 > (2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid > InChI=1/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1/f/h22,24-25,27,31H,20H2 > C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O > C1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O $$$$ SDF file of DB02016 R048-8071 28 29 0 0 0 0 999 V2000 2.3475 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -4.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -4.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 2.0330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 3.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 4.5080 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -5.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -6.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 10 16 4 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 19 25 4 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > DB02016 > R048-8071 > C23H27BrFNO2 > 448.3684 > 447.1209 > (4-bromophenyl)-[2-fluoro-4-[6-(methyl-prop-2-enylamino)hexoxy]phenyl]methanone > InChI=1/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 > CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C > CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C $$$$ SDF file of DB02017 Imidazole-Derived Cellobiose 25 27 0 0 0 0 999 V2000 3.0165 -1.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 -1.6126 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5876 -0.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 -0.3751 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8731 0.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 0.8624 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1586 1.6874 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8731 2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 2.0999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5558 2.9249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 1.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 1.9424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 1.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 0.8624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 0.4499 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5558 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 -0.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 -0.7876 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2539 -0.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 -1.6126 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5558 -2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 -2.0251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8731 -2.8501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 12 16 4 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > DB02017 > Imidazole-Derived Cellobiose > C14H22N2O9 > 362.3325 > 362.1325 > (2R,3R,4S,5S,6R)-2-[[(5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[2,1-f]pyridin-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C14H22N2O9/c17-3-5-12(9(21)10(22)13-15-1-2-16(5)13)25-14-11(23)8(20)7(19)6(4-18)24-14/h1-2,5-12,14,17-23H,3-4H2/t5-,6-,7-,8+,9-,10-,11-,12-,14+/m1/s1 > C1=CN2C(C(C(C(C2=N1)O)O)OC3C(C(C(C(O3)CO)O)O)O)CO > C1=CN2[C@@H]([C@H]([C@@H]([C@H](C2=N1)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO $$$$ SDF file of DB02018 Amido Phenyl Pyruvic Acid 15 15 0 0 0 0 999 V2000 -1.0003 -2.6675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.6675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 1.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 2.6950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 2.6950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 7 14 4 0 0 0 0 14 15 4 0 0 0 0 4 15 4 0 0 0 0 M END > DB02018 > Amido Phenyl Pyruvic Acid > C10H10N2O3 > 206.198 > 206.0691 > 3-(4-carbamimidoylphenyl)-2-oxopropanoic acid > InChI=1/C10H10N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4H,5H2,(H3,11,12)(H,14,15)/f/h11,14H,12H2/b11-9- > C1=CC(=CC=C1CC(=O)C(=O)O)C(=N)N > C1=CC(=CC=C1CC(=O)C(=O)O)C(=N)N $$$$ SDF file of DB02019 Acetyl Dithranol 21 23 0 0 0 0 999 V2000 2.8919 0.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 -0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 -0.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 1.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 1.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 1.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8239 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8239 -0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 -1.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -1.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 -0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 -1.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 10 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 8 19 4 0 0 0 0 19 20 4 0 0 0 0 5 20 4 0 0 0 0 20 21 1 0 0 0 0 M END > DB02019 > Acetyl Dithranol > C16H12O5 > 284.2635 > 284.0685 > 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)acetic acid > InChI=1/C16H12O5/c17-11-3-1-2-8-6-9-4-5-10(7-12(18)19)15(20)14(9)16(21)13(8)11/h1-5,17,20H,6-7H2,(H,18,19)/f/h18H > C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC(=C3O)CC(=O)O > C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC(=C3O)CC(=O)O $$$$ SDF file of DB02020 Alrestatin 19 21 0 0 0 0 999 V2000 2.1058 -0.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 0.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 0.5645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 1.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 -0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -0.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 16 19 4 0 0 0 0 8 19 4 0 0 0 0 12 19 4 0 0 0 0 M END > DB02020 > Alrestatin > C14H8NNaO4 > 277.2074 > 277.0351 > 2-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}acetic acid > InChI=1/C14H9NO4.Na/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19;/h1-6H,7H2,(H,16,17);/q;+1/p-1/fC14H8NO4.Na/q-1;m > C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)[O-].[Na+] > C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)[O-].[Na+] $$$$ SDF file of DB02021 Fidarestat 20 22 0 0 0 0 999 V2000 1.7087 -2.0888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 -0.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 -0.8513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9942 -0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 0.3862 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9472 0.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 2.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 1.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 0.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 0.8280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 -0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 0.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 0.3862 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 -0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -1.2638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 M END > DB02021 > Fidarestat > C12H10FN3O4 > 279.2239 > 279.0655 > (2S,4S)-6-fluoro-2',5'-dioxospiro[chroman-4,4'-imidazolidine]-2-carboxamide > InChI=1/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1/f/h15-16H,14H2 > C1C(OC2=C(C13C(=O)NC(=O)N3)C=C(C=C2)F)C(=O)N > C1[C@H](OC2=C([C@]13C(=O)NC(=O)N3)C=C(C=C2)F)C(=O)N $$$$ SDF file of DB02022 4-Amino-5-Hydroxymethyl-2-Methylpyrimidine 10 10 0 0 0 0 999 V2000 0.0714 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.7013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 1.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.5363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 2 10 4 0 0 0 0 M END > DB02022 > 4-Amino-5-Hydroxymethyl-2-Methylpyrimidine > C6H9N3O > 139.1552 > 139.0746 > (4-amino-2-methylpyrimidin-5-yl)methanol > InChI=1/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)/f/h7H2 > CC1=NC=C(C(=N1)N)CO > CC1=NC=C(C(=N1)N)CO $$$$ SDF file of DB02023 8-Oxo-2'-Deoxy-Guanosine-5'-Monophosphate 24 26 0 0 0 0 999 V2000 -2.6749 -0.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -1.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -0.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 -1.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 -2.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 -2.3844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 -1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -1.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 -1.0495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 -0.2649 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2927 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 0.8150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9601 1.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 1.0700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2531 1.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 2.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 3.2523 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 2.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 3.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 4.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 0.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -2.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -3.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -2.1295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 14 21 1 0 0 0 0 10 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 2 24 1 0 0 0 0 M END > DB02023 > 8-Oxo-2'-Deoxy-Guanosine-5'-Monophosphate > C10H14N5O8P > 363.2206 > 363.058 > [(2R,3S,5R)-5-(2-amino-6,8-dioxo-3,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1/f/h12-13,19-20H,11H2 > C1C(C(OC1N2C3=C(C(=O)N=C(N3)N)NC2=O)COP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)N=C(N3)N)NC2=O)COP(=O)(O)O)O $$$$ SDF file of DB02024 3-phenylpropionic acid 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 M END > DB02024 > 3-phenylpropionic acid > C9H10O2 > 150.1745 > 150.0681 > 3-phenylpropanoic acid > InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/f/h10H > C1=CC=C(C=C1)CCC(=O)O > C1=CC=C(C=C1)CCC(=O)O $$$$ SDF file of DB02025 L-D-(a-Aminoadipoyl)-L-Cysteinyl-D-Valine 24 23 0 0 0 0 999 V2000 -2.1154 -1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 -0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 -1.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 -0.0660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0422 0.3144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 -0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -0.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 0.2510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5780 1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 1.5189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 -0.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 1.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -0.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 -0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 0.0608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7046 0.8849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 -1.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 -0.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 0.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 1.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 -0.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 4 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB02025 > L-D-(a-Aminoadipoyl)-L-Cysteinyl-D-Valine > C14H25N3O6S > 363.4298 > 363.1464 > (2S)-2-amino-6-[[(2R)-1-[[(2R)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid > InChI=1/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1/f/h16-17,20,22H > CC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N > CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N $$$$ SDF file of DB02026 Furo[2,3d]Pyrimidine Antifolate 32 34 0 0 0 0 999 V2000 0.9494 2.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 1.6239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 1.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 3.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 3.9149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4492 3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 4.0725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5926 4.0725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 2.8350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 2.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 1.5975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4492 2.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 -0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 -0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4171 -1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2241 -1.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 -2.1277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -2.9123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5680 -3.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -4.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 -4.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5258 -5.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -3.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -2.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 -3.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 4 14 4 0 0 0 0 7 14 4 0 0 0 0 2 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END > DB02026 > Furo[2,3d]Pyrimidine Antifolate > C20H22N6O6 > 442.4253 > 442.1601 > (2S)-2-[[4-[(2,4-diaminofuro[5,4-d]pyrimidin-5-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid > InChI=1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1/f/h23,27,30H,21-22H2 > CN(CC1=COC2=NC(=NC(=C12)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O > CN(CC1=COC2=NC(=NC(=C12)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O $$$$ SDF file of DB02027 N-{(4s)-4-Amino-5-[(2-Aminoethyl)Amino]Pentyl}-N'-Nitroguanidine 17 16 0 0 0 0 999 V2000 4.9608 -0.0746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2288 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8012 -0.3916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -0.3282 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3371 -1.1524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 -0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 -0.2014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 1.0666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9089 -0.1380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6044 0.3058 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5678 1.1300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.3364 -0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > DB02027 > N-{(4s)-4-Amino-5-[(2-Aminoethyl)Amino]Pentyl}-N'-Nitroguanidine > C8H21N7O2 > 247.298 > 247.1757 > 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine > InChI=1/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1/f/h14H,11H2/b13-8+ > C(CC(CNCCN)N)CN=C(N)N[N+](=O)[O-] > C(C[C@@H](CNCCN)N)CN=C(N)N[N+](=O)[O-] $$$$ SDF file of DB02028 L-Alpha-Glycerophospho-D-Myo-Inositol-4,5-Bis-Phosphate 29 29 0 0 0 0 999 V2000 -3.5477 -2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -3.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -1.8918 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.4371 -2.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 -1.1773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 -1.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 -0.6543 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4536 -0.2418 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1680 -0.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 0.5832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1680 0.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 0.9957 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7391 1.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 2.2332 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 2.9477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 1.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 2.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 0.5832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6898 0.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 1.8207 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 1.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 1.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 2.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.2418 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6898 -0.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 22 28 1 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > DB02028 > L-Alpha-Glycerophospho-D-Myo-Inositol-4,5-Bis-Phosphate > C9H19O17P3 > 492.1582 > 491.9835 > (3-hydroxy-2-oxopropyl) [(2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl] hydrogen phosphate > InChI=1/C9H19O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h4-10,12-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t4-,5+,6+,7?,8-,9-/m1/s1/f/h15-16,18-19,21H > C(C(=O)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O > C(C(=O)COP(=O)(O)OC1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O $$$$ SDF file of DB02029 N-Cyclohexyl-N'-(4-Iodophenyl)Urea 17 18 0 0 0 0 999 V2000 -0.9246 -3.3485 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 -2.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -0.0485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -0.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 1.1890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 1.6015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2188 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 2.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -2.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 5 16 4 0 0 0 0 16 17 4 0 0 0 0 2 17 4 0 0 0 0 M END > DB02029 > N-Cyclohexyl-N'-(4-Iodophenyl)Urea > C13H17IN2O > 344.1914 > 344.0386 > 1-cyclohexyl-3-(4-iodophenyl)urea > InChI=1/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)/f/h15-16H > C1CCC(CC1)NC(=O)NC2=CC=C(C=C2)I > C1CCC(CC1)NC(=O)NC2=CC=C(C=C2)I $$$$ SDF file of DB02030 Alpha-Ribazole-5'-Phosphate 24 26 0 0 0 0 999 V2000 3.1066 2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3921 1.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 1.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 2.1315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.7966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 0.0120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8610 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -1.0680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5284 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 -1.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9495 -1.7022 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4646 -2.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 -1.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -2.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 -1.3229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1786 -2.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 -0.6555 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2336 -0.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3921 1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 7 21 4 0 0 0 0 4 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 2 23 4 0 0 0 0 23 24 1 0 0 0 0 M END > DB02030 > Alpha-Ribazole-5'-Phosphate > C14H20N2O7P+ > 359.2916 > 359.1008 > [(2R,3S,4R,5S)-5-(5,6-dimethyl-6H-benzimidazol-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,8,11-14,17-18H,5H2,1-2H3,(H-,19,20,21)/p+1/t8u,11-,12-,13-,14+/m1/s1/fC14H20N2O7P/h19-20H/q+1 > CC1C=C2C(=NC=[N+]2C3C(C(C(O3)COP(=O)(O)O)O)O)C=C1C > CC1C=C2C(=NC=[N+]2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C=C1C $$$$ SDF file of DB02031 (6s)-5,6,7,8-Tetrahydrofolate 32 34 0 0 0 0 999 V2000 5.4478 2.6812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7334 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0189 2.6813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 1.4438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1610 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 -1.4438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8403 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2692 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2692 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9837 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 2.6813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0189 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0189 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7334 1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 7 28 1 0 0 0 0 28 29 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 2 32 1 0 0 0 0 M END > DB02031 > (6s)-5,6,7,8-Tetrahydrofolate > C19H23N7O6 > 445.4292 > 445.171 > 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid > InChI=1/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/f/h22,24-25,27,31H,20H2 > C1C(NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O > C1C(NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O $$$$ SDF file of DB02032 1-(3-Mercapto-2-Methyl-Propionyl)-Pyrrolidine-2-Carboxylic Acid 14 14 0 0 0 0 999 V2000 -1.0771 -1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 -0.3844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9126 -0.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 -0.5283 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 0.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 0.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 -0.2404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 0.1693 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0668 0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 1.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 1.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB02032 > 1-(3-Mercapto-2-Methyl-Propionyl)-Pyrrolidine-2-Carboxylic Acid > C9H15NO3S > 217.2853 > 217.0773 > (2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid > InChI=1/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m1/s1/f/h12H > CC(CS)C(=O)N1CCCC1C(=O)O > C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O $$$$ SDF file of DB02033 N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonamide 34 38 0 0 0 0 999 V2000 -1.1634 0.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 1.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 1.1560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1018 1.5685 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9268 1.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 2.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4045 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 -0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 -0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -0.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 -1.2738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 -2.1441 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6963 -2.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 -2.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 -3.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 -3.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -4.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -4.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -4.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 -3.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -0.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 2.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 2.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 2.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 2.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 1.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1645 0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7478 1.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7478 2.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1645 2.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 2.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 12 23 4 0 0 0 0 8 23 4 0 0 0 0 3 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 27 34 1 0 0 0 0 M END > DB02033 > N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonamide > C27H29NO5S > 479.5879 > 479.1766 > N-[3-[(S)-cyclopropyl-(2-hydroxy-4-oxo-5,6,7,8,9,10-hexahydrocycloocta[e]pyran-3-yl)methyl]phenyl]benzenesulfonamide > InChI=1/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28,30H,1-2,6-7,13-16H2/t24-/m0/s1 > C1CCCC2=C(CC1)C(=O)C(=C(O2)O)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC=C5 > C1CCCC2=C(CC1)C(=O)C(=C(O2)O)[C@@H](C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC=C5 $$$$ SDF file of DB02034 Swainsonine 12 13 0 0 0 0 999 V2000 0.7954 -1.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 -0.5665 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5099 -0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 1.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 0.6710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 0.2585 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0136 0.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 -0.4089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9586 -1.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -0.1540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 12 1 0 0 0 0 6 12 1 0 0 0 0 M END > DB02034 > Swainsonine > C8H15NO3 > 173.2096 > 173.1052 > (1S,2R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol > InChI=1/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1 > C1CC(C2C(C(CN2C1)O)O)O > C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O $$$$ SDF file of DB02035 1-Hexadecylsulfonyl Fluoride 20 19 0 0 0 0 999 V2000 6.6001 0.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 0.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 0.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 -0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 0.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 -0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 -0.0194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2128 -0.7475 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 0.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5529 0.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 2 0 0 0 0 M END > DB02035 > 1-Hexadecylsulfonyl Fluoride > C16H33O2S- > 289.497 > 289.2201 > hexadecane-1-sulfinate > InChI=1/C16H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17)18/h2-16H2,1H3,(H,17,18)/p-1/fC16H33O2S/q-1 > CCCCCCCCCCCCCCCCS(=O)[O-] > CCCCCCCCCCCCCCCCS(=O)[O-] $$$$ SDF file of DB02036 2-(3,4-Dihydro-3-Oxo-2h-Benzo[B][1,4]Thiazin-2-Yl)-N-Hydroxyacetamide 16 17 0 0 0 0 999 V2000 2.0094 2.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 1.5211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 1.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -0.1289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1340 0.2836 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2774 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2774 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 -1.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -1.3664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -1.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > DB02036 > 2-(3,4-Dihydro-3-Oxo-2h-Benzo[B][1,4]Thiazin-2-Yl)-N-Hydroxyacetamide > C10H10N2O3S > 238.263 > 238.0412 > N-hydroxy-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide > InChI=1/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/t8-/m1/s1/f/h11-12H > C1=CC=C2C(=C1)NC(=O)C(S2)CC(=O)NO > C1=CC=C2C(=C1)NC(=O)[C@H](S2)CC(=O)NO $$$$ SDF file of DB02037 2,4-Diamino-4,6-Dihydroxypyrimidine 10 10 0 0 0 0 999 V2000 -0.0000 -1.8150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 2 10 4 0 0 0 0 M END > DB02037 > 2,4-Diamino-4,6-Dihydroxypyrimidine > C4H6N4O2 > 142.116 > 142.0491 > 2,5-diamino-6-hydroxy-3H-pyrimidin-4-one > InChI=1/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)/f/h7,10H,6H2 > C1(=C(N=C(NC1=O)N)O)N > C1(=C(N=C(NC1=O)N)O)N $$$$ SDF file of DB02038 D-Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate 22 23 0 0 0 0 999 V2000 -2.3085 -1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 -1.9797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -1.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 -1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 -1.2936 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -0.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -2.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -1.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 0.9873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 1.7719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3029 2.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 2.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 3.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 2.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 0.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 12 21 4 0 0 0 0 2 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > DB02038 > D-Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate > C11H16N3O7P > 333.2344 > 333.0726 > [5-hydroxy-6-methyl-4-[[[(4R)-3-oxo-1,2-oxazolidin-4-yl]amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate > InChI=1/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/t9-/m1/s1/f/h14,17-18H > CC1=NC=C(C(=C1O)CNC2CONC2=O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CN[C@@H]2CONC2=O)COP(=O)(O)O $$$$ SDF file of DB02039 S-Acetyl-Cysteine 10 9 0 0 0 0 999 V2000 1.5004 0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.2888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.2888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6430 -1.1137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02039 > S-Acetyl-Cysteine > C5H9NO3S > 163.1949 > 163.0303 > 2-amino-3-(acetylsulfanyl)propanoic acid > InChI=1/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h8H > CC(=O)SCC(N)C(O)=O > CC(=O)SC[C@@H](N)C(O)=O $$$$ SDF file of DB02041 4-Aminophthalhydrazide 13 14 0 0 0 0 999 V2000 2.0885 -0.7615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 0.4760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -0.3490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 12 4 0 0 0 0 12 13 4 0 0 0 0 2 13 4 0 0 0 0 M END > DB02041 > 4-Aminophthalhydrazide > C8H7N3O2 > 177.1601 > 177.0538 > 6-amino-2,3-dihydrophthalazine-1,4-dione > InChI=1/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13)/f/h10-11H > C1=CC2=C(C=C1N)C(=O)NNC2=O > C1=CC2=C(C=C1N)C(=O)NNC2=O $$$$ SDF file of DB02042 2-(2-{2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol 17 16 0 0 0 0 999 V2000 5.7158 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > DB02042 > 2-(2-{2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol > C11H24O6 > 252.3047 > 252.1573 > 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol > InChI=1/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3 > COCCOCCOCCOCCOCCO > COCCOCCOCCOCCOCCO $$$$ SDF file of DB02043 1,2-Dipalmitoyl-Phosphatidyl-Glycerole 49 48 0 0 0 0 999 V2000 12.6316 -0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9104 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2028 -0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4816 -1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0529 -1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3453 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6242 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9166 -0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4878 -0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0591 -0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6303 -0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8956 -1.7825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 -0.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -0.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 -0.5098 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2135 0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9211 0.7393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 1.5642 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.7324 1.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0826 1.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 2.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 2.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 3.6146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8667 4.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 4.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5757 4.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 -0.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 -0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 0.3386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 -0.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 -0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8058 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5134 -0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2346 -0.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9421 -0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6633 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3709 -0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0921 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7996 -0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5208 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2284 -0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9496 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6571 -0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3783 -0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 20 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > DB02043 > 1,2-Dipalmitoyl-Phosphatidyl-Glycerole > C38H75O10P > 722.9699 > 722.5098 > [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] hexadecanoate > InChI=1/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/t35-,36+/m0/s1/f/h43H > CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC > CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC $$$$ SDF file of DB02044 N-(3-(Aminomethyl)Benzyl)Acetamidine 13 13 0 0 0 0 999 V2000 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 4 0 0 0 0 6 13 4 0 0 0 0 M END > DB02044 > N-(3-(Aminomethyl)Benzyl)Acetamidine > C10H15N3 > 177.2462 > 177.1266 > N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide > InChI=1/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)/f/h12H2/b13-8+ > CC(=NCC1=CC(=CC=C1)CN)N > CC(=NCC1=CC(=CC=C1)CN)N $$$$ SDF file of DB02045 Amylamine 6 5 0 0 0 0 999 V2000 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > DB02045 > Amylamine > C5H13N > 87.1634 > 87.1048 > pentan-1-amine > InChI=1/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3 > CCCCCN > CCCCCN $$$$ SDF file of DB02046 N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid 31 33 0 0 0 0 999 V2000 0.9158 -2.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4679 -2.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2129 -1.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 -1.1446 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1461 -1.7577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 -2.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -3.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -3.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 -3.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 -3.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -4.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -3.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6559 -0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 0.2531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 1.0377 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0002 1.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 2.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 3.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 3.7703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 3.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 3.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 3.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 2.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 2.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 2.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 1.2092 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 0.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 2.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 1.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 19 27 4 0 0 0 0 22 27 4 0 0 0 0 17 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 M END > DB02046 > N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid > C21H26N3O6P > 447.4214 > 447.1559 > [(1R)-1-[[(2S)-2-(furan-2-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid > InChI=1/C21H26N3O6P/c1-13(2)10-17(23-21(26)18-8-5-9-30-18)20(25)24-19(31(27,28)29)11-14-12-22-16-7-4-3-6-15(14)16/h3-9,12-13,17,19,22H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H2,27,28,29)/t17-,19+/m0/s1/f/h23-24,27-28H > CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)P(=O)(O)O)NC(=O)C3=CC=CO3 > CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)P(=O)(O)O)NC(=O)C3=CC=CO3 $$$$ SDF file of DB02047 2-(1,1'-Biphenyl-4-Yl)Propanoic Acid 17 18 0 0 0 0 999 V2000 -0.8406 -2.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -1.9169 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5884 -2.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -1.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 -3.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 1.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 3.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 1.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 9 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 M END > DB02047 > 2-(1,1'-Biphenyl-4-Yl)Propanoic Acid > C15H14O2 > 226.2705 > 226.0994 > (2S)-2-(4-phenylphenyl)propanoic acid > InChI=1/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)/t11-/m0/s1/f/h16H > CC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O > C[C@@H](C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O $$$$ SDF file of DB02048 1,2,4-Triazole-Carboxamidine 8 8 0 0 0 0 999 V2000 -0.9387 1.1073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 -0.2336 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0245 0.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 -0.8169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 0.4677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 M CHG 1 3 1 M END > DB02048 > 1,2,4-Triazole-Carboxamidine > C3H6N5+ > 112.1132 > 112.0623 > 1,2,4-triazol-1-ium-1-ylidenemethanediamine > InChI=1/C3H5N5/c4-3(5)8-2-6-1-7-8/h1-2H,(H3,4,5)/p+1/fC3H6N5/h4-5H2/q+1 > C1=N[N+](=C(N)N)C=N1 > C1=N[N+](=C(N)N)C=N1 $$$$ SDF file of DB02049 2-{4-[4-(4-Chloro-Phenoxy)-Benzenesulfonyl]-Tetrahydro-Pyran-4-Yl}-N-Hydroxy-Acetamide 28 30 0 0 0 0 999 V2000 -1.5525 2.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 2.0930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 0.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 1.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 1.6701 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0384 2.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 2.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 3.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6095 2.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6095 2.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 0.8820 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 0.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 1.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 -0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -1.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1049 -2.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 -2.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 -1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 -2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 -2.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 -3.0024 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -3.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 -0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 20 26 4 0 0 0 0 18 27 4 0 0 0 0 27 28 4 0 0 0 0 15 28 4 0 0 0 0 M END > DB02049 > 2-{4-[4-(4-Chloro-Phenoxy)-Benzenesulfonyl]-Tetrahydro-Pyran-4-Yl}-N-Hydroxy-Acetamide > C19H20ClNO6S > 425.8832 > 425.07 > 2-[4-[4-(4-chlorophenoxy)phenyl]sulfonyloxan-4-yl]-N-hydroxyacetamide > InChI=1/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)/f/h21H > C1COCCC1(CC(=O)NO)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl > C1COCCC1(CC(=O)NO)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl $$$$ SDF file of DB02050 Decaethylene Glycol 31 30 0 0 0 0 999 V2000 -10.7171 -0.1996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.1996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.1996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.1996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.1996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -0.1996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB02050 > Decaethylene Glycol > C20H42O11 > 458.5409 > 458.2727 > 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol > InChI=1/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2 > C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O > C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O $$$$ SDF file of DB02051 3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonic Acid 4-Nitro-Phenyl Ester 46 49 0 0 0 0 999 V2000 -4.5419 -4.0108 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8274 -3.5983 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1130 -4.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 -2.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -2.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -1.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 -1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 -0.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 0.1142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5255 0.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -0.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 0.5267 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9695 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 1.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 2.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 3.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 4.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 3.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 0.1142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 0.1142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1739 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 -1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 -2.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 -1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 0.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -0.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0317 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4607 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1752 0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1752 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4607 1.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5419 -1.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5419 -2.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 39 44 4 0 0 0 0 7 45 4 0 0 0 0 45 46 4 0 0 0 0 4 46 4 0 0 0 0 M CHG 2 1 -1 2 1 M END > DB02051 > 3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonic Acid 4-Nitro-Phenyl Ester > C34H35N3O8S > 645.722 > 645.2145 > (4-nitrophenyl) (3S)-5-phenyl-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentane-1-sulfonate > InChI=1/C34H35N3O8S/c38-33(32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-14-8-3-9-15-28)35-29(17-16-26-10-4-1-5-11-26)22-23-46(42,43)45-31-20-18-30(19-21-31)37(40)41/h1-15,18-21,29,32H,16-17,22-25H2,(H,35,38)(H,36,39)/t29-,32-/m0/s1/f/h35-36H > C1=CC=C(C=C1)CCC(CCS(=O)(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4 > C1=CC=C(C=C1)CC[C@@H](CCS(=O)(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4 $$$$ SDF file of DB02052 Indirubin-3'-Monoxime 21 24 0 0 0 0 999 V2000 0.3724 -1.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 -1.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 -0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -0.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 0.5860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 0.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 -0.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 -0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 -1.5335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 -0.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 1.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 3 11 1 0 0 0 0 6 11 4 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 12 21 1 0 0 0 0 16 21 4 0 0 0 0 M END > DB02052 > Indirubin-3'-Monoxime > C16H11N3O2 > 277.2774 > 277.0851 > 3-[3-(hydroxyamino)-1H-indol-2-yl]indol-2-one > InChI=1/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,19,21H > C1=CC=C2C(=C1)C(=C(N2)C3=C4C=CC=CC4=NC3=O)NO > C1=CC=C2C(=C1)C(=C(N2)C3=C4C=CC=CC4=NC3=O)NO $$$$ SDF file of DB02053 Ribose-5-Phosphate 14 13 0 0 0 0 999 V2000 3.0096 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 -0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 -0.0219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7131 0.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.3281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7114 -1.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 0.1823 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2989 0.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -0.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 0.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 0.0802 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -0.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > DB02053 > Ribose-5-Phosphate > C5H11O8P > 230.1098 > 230.0192 > [(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] dihydrogen phosphate > InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1/f/h10-11H > C(C(C(C(C=O)O)O)O)OP(=O)(O)O > C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB02054 Gabaculine 10 10 0 0 0 0 999 V2000 0.5001 -1.7737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02054 > Gabaculine > C7H9NO2 > 139.1519 > 139.0633 > 5-aminocyclohexa-1,3-diene-1-carboxylic acid > InChI=1/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)/f/h9H > C1C(C=CC=C1C(=O)O)N > C1C(C=CC=C1C(=O)O)N $$$$ SDF file of DB02055 N-Butyl-Benzenesulfonamide 14 14 0 0 0 0 999 V2000 -1.1227 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 M END > DB02055 > N-Butyl-Benzenesulfonamide > C10H15NO2S > 213.2966 > 213.0823 > N-butylbenzenesulfonamide > InChI=1/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 > CCCCNS(=O)(=O)C1=CC=CC=C1 > CCCCNS(=O)(=O)C1=CC=CC=C1 $$$$ SDF file of DB02056 (5e,13e)-9,15-Dihydroxy-11-Oxoprosta-5,13-Dien-1-Oicacid 25 25 0 0 0 0 999 V2000 -5.7250 1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0345 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6077 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 1.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 0.8037 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2267 -0.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.0968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7159 0.7200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8425 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 -0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7383 -1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 -1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 -2.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4035 -2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 -3.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 -3.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 -3.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 1.3015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1155 1.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 2.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 1.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 2.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 10 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > DB02056 > (5e,13e)-9,15-Dihydroxy-11-Oxoprosta-5,13-Dien-1-Oicacid > C20H32O5 > 352.4651 > 352.225 > (Z)-7-[(1R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid > InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12u/t15-,16+,17u,18-/m0/s1/f/h24H > CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O > CCCCC[C@@H](\C=C\C1[C@H]([C@H](CC1=O)O)C\C=C/CCCC(=O)O)O $$$$ SDF file of DB02057 AMPA 13 13 0 0 0 0 999 V2000 1.3568 -1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 -0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 0.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5399 0.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 1.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 -0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 0.0304 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7872 0.8512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 -0.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 -1.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 0.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB02057 > AMPA > CH6NO3P > 111.037 > 111.0085 > aminomethylphosphonic acid > InChI=1/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/f/h3-4H > C(N)P(=O)(O)O > C(N)P(=O)(O)O $$$$ SDF file of DB02058 SU4984 25 28 0 0 0 0 999 V2000 -1.9930 -4.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 -3.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 -2.8547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 -2.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 -1.6285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -1.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -2.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 -1.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3192 -0.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 1.6085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8463 2.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 2.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 2.9434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 3.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 0.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 14 23 1 0 0 0 0 18 23 4 0 0 0 0 12 24 4 0 0 0 0 24 25 4 0 0 0 0 9 25 4 0 0 0 0 M END > DB02058 > SU4984 > C20H21N3O2 > 335.3996 > 335.1634 > 4-[4-[(2-oxo-1,3-dihydroindol-3-yl)methyl]phenyl]piperazine-1-carbaldehyde > InChI=1/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)/f/h21H > C1CN(CCN1C=O)C2=CC=C(C=C2)CC3C4=CC=CC=C4NC3=O > C1CN(CCN1C=O)C2=CC=C(C=C2)CC3C4=CC=CC=C4NC3=O $$$$ SDF file of DB02059 Adenosine-5-Diphosphoribose 59 62 0 1 0 0 0 0 0999 V2000 8.4752 2.2720 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 2.4500 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 0.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 1.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7006 2.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.6856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3695 0.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5328 0.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4211 2.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 1.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 3.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 3.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.3598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.8182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 1.0102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9423 1.5075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 0.2002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0400 1.2413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8337 2.2198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0343 1.1350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4426 2.0479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9209 2.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.5631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.6073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2612 0.6621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8024 2.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6535 1.1664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6041 2.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 3.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 3.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.2298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5601 -0.0907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1528 0.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6137 2.8434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 6 0 0 0 1 14 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 1 0 0 0 2 16 2 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 22 4 1 6 0 0 0 4 49 1 0 0 0 0 23 5 1 6 0 0 0 5 50 1 0 0 0 0 6 28 1 0 0 0 0 6 30 1 0 0 0 0 7 26 1 0 0 0 0 27 8 1 6 0 0 0 8 52 1 0 0 0 0 29 9 1 6 0 0 0 9 53 1 0 0 0 0 10 31 1 0 0 0 0 30 11 1 6 0 0 0 11 54 1 0 0 0 0 13 56 1 0 0 0 0 15 59 1 0 0 0 0 25 17 1 1 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 33 2 0 0 0 0 18 34 1 0 0 0 0 19 32 2 0 0 0 0 19 36 1 0 0 0 0 20 35 1 0 0 0 0 20 36 2 0 0 0 0 21 35 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 1 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 31 1 1 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 34 1 0 0 0 0 33 51 1 0 0 0 0 34 35 2 0 0 0 0 36 55 1 0 0 0 0 M END > DB02059 > Adenosine-5-Diphosphoribose > C15H23N5O14P2 > 559.3157 > 559.0717 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate > InChI=1/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1/f/h26,28H,16H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O $$$$ SDF file of DB02060 Cyclohexanone 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 M END > DB02060 > Cyclohexanone > C6H10O > 98.143 > 98.0732 > cyclohexanone > InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 > C1CCC(=O)CC1 > C1CCC(=O)CC1 $$$$ SDF file of DB02061 Cellobiose 23 24 0 0 0 0 999 V2000 -0.6523 -2.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -0.7891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6523 -0.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0621 0.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7766 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0621 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -0.7891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4911 -1.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9200 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 0.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4911 1.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3668 1.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7958 0.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7958 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB02061 > Cellobiose > C12H22O11 > 342.2965 > 342.1162 > (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol > InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 > C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O $$$$ SDF file of DB02062 N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine 29 30 0 0 0 0 999 V2000 0.6365 1.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 0.8288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7634 1.2413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 0.0038 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.2240 0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 -1.2337 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3800 -0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 0.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 1.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 0.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 2.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 2.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 3.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 4.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 3.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 2.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 -2.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -2.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -2.4712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -3.2962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3345 -3.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 -3.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8089 -3.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 -4.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M END > DB02062 > N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine > C21H27N2O5P > 418.4232 > 418.1658 > (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid > InChI=1/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1/f/h23,25,27H > CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)C2=CC=CC=C2)CP(=O)(C(C)N)O > C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)C2=CC=CC=C2)CP(=O)([C@H](C)N)O $$$$ SDF file of DB02063 CRA_16847 28 30 0 0 0 0 999 V2000 3.8584 -2.0572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 -1.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5729 -0.8197 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1439 -0.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 0.2602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 -0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 -1.0747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -0.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 -1.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 -0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 -1.8362 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -1.8362 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0295 1.0217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6170 1.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 2.4507 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6170 3.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 1.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 0.3073 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2670 1.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 13 19 4 0 0 0 0 19 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M CHG 4 3 1 20 -1 24 -1 27 -1 M END > DB02063 > CRA_16847 > C18H14BrN4O5- > 446.2316 > 445.0148 > (2R)-2-[3-[5-(amino-azaniumylidenemethyl)-2H-benzimidazol-1-ium-2-yl]-5-bromo-4-oxidophenyl]butanedioate > InChI=1/C18H15BrN4O5/c19-11-4-8(9(18(27)28)6-14(24)25)3-10(15(11)26)17-22-12-2-1-7(16(20)21)5-13(12)23-17/h1-5,9,17,26H,6H2,(H3,20,21)(H,24,25)(H,27,28)/p-1/t9-,17u/m1/s1/fC18H14BrN4O5/h26h,22H,20-21H2/q-1 > C1=CC2=[NH+]C(N=C2C=C1C(=[NH2+])N)C3=CC(=CC(=C3[O-])Br)C(CC(=O)[O-])C(=O)[O-] > C1=CC2=[NH+]C(N=C2C=C1C(=[NH2+])N)C3=CC(=CC(=C3[O-])Br)[C@@H](CC(=O)[O-])C(=O)[O-] $$$$ SDF file of DB02065 4-Deoxylactose 22 23 0 0 0 0 999 V2000 1.4427 -3.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 -2.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 -2.0488 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4427 -1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 -0.8113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1571 -0.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 -0.3988 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7282 0.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 -0.8113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0137 -1.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 -0.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 0.4262 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0137 0.8387 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4262 0.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 1.6637 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7282 2.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 2.0762 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7007 2.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 0.8387 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1297 0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 0.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > DB02065 > 4-Deoxylactose > C12H22O10 > 326.2971 > 326.1213 > (2R,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol > InChI=1/C12H22O10/c13-2-4-1-5(15)7(16)12(20-4)22-10-6(3-14)21-11(19)9(18)8(10)17/h4-19H,1-3H2/t4-,5-,6+,7+,8+,9+,10+,11+,12-/m0/s1 > C1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)O)CO)CO > C1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)CO $$$$ SDF file of DB02066 N7-Methyl-Formycin A 20 22 0 0 0 0 999 V2000 -1.8760 -2.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -2.5637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -1.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -1.3262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -0.0887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 -1.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -1.5812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 -0.9137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 0.5383 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3771 0.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 1.6183 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0445 2.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 1.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 1.8732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3375 2.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 1.2058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7175 1.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > DB02066 > N7-Methyl-Formycin A > C11H15N5O4 > 281.2679 > 281.1124 > (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(7-methylamino-2H-pyrazolo[5,4-e]pyrimidin-3-yl)oxolane-3,4-diol > InChI=1/C11H15N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,15,16)(H,12,13,14)/t4-,8-,9-,10+/m1/s1/f/h12,15H > CNC1=NC=NC2=C(NN=C21)C3C(C(C(O3)CO)O)O > CNC1=NC=NC2=C(NN=C21)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O $$$$ SDF file of DB02067 Triglu-5-Formyl-Tetrahydrofolate 52 54 0 0 0 0 999 V2000 8.6286 3.1096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9141 2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1997 3.1096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7707 1.4596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7707 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 0.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 1.8721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3418 1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 0.6346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -1.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -1.0154 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6595 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 0.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 -1.0154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 -0.6029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2319 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6608 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6608 -1.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3753 -0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0898 -1.0154 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.8042 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5187 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2332 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2332 0.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9476 -1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0898 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3753 -2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8042 -2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2319 0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7707 3.1096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1997 1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1997 0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9141 1.8721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 33 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 27 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 21 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 9 48 1 0 0 0 0 48 49 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 2 52 1 0 0 0 0 M END > DB02067 > Triglu-5-Formyl-Tetrahydrofolate > C30H37N9O13 > 731.6673 > 731.2511 > (2S)-2-[[(4S)-4-[[(4S)-4-[[4-[[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]pentanedioic acid > InChI=1/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17-,18-,19-/m0/s1/f/h33-37,43,47,49,51H,31H2 > C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O > C1[C@@H](N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O $$$$ SDF file of DB02068 Delta-Amino Valeric Acid 8 7 0 0 0 0 999 V2000 2.3220 0.3094 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6076 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M CHG 1 1 1 M END > DB02068 > Delta-Amino Valeric Acid > C5H12NO2+ > 118.1543 > 118.0868 > (5-hydroxy-5-oxopentyl)azanium > InChI=1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/p+1/fC5H12NO2/h6-7H/q+1 > C(CC[NH3+])CC(=O)O > C(CC[NH3+])CC(=O)O $$$$ SDF file of DB02069 N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide 21 22 0 0 0 0 999 V2000 0.1446 -2.9857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -2.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 -2.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -3.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -2.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 -0.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -0.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 0.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 0.7268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 1.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 1.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 2.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 3.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 2.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 3.2018 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 20 21 1 0 0 0 0 M END > DB02069 > N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide > C14H13FN2O3S > 308.328 > 308.0631 > N-[(2-fluorophenyl)methyl]-4-sulfamoylbenzamide > InChI=1/C14H13FN2O3S/c15-13-4-2-1-3-11(13)9-17-14(18)10-5-7-12(8-6-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)/f/h17H,16H2 > C1=CC=C(C(=C1)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N)F > C1=CC=C(C(=C1)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N)F $$$$ SDF file of DB02070 L-2-Amino-4-[2-Aminophenyl]-4-Oxobutanoic Acid 15 15 0 0 0 0 999 V2000 -0.2858 -1.7600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.3475 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4287 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.5225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 2.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 0.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -1.3475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -2.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB02070 > L-2-Amino-4-[2-Aminophenyl]-4-Oxobutanoic Acid > C10H12N2O3 > 208.2139 > 208.0848 > 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid > InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/f/h14H > C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N > C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N $$$$ SDF file of DB02071 WAY-151693 51 53 0 1 0 0 0 0 0999 V2000 6.8671 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8872 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 51 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 24 1 0 0 0 0 8 29 2 0 0 0 0 9 22 1 0 0 0 0 9 46 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 2 0 0 0 0 16 21 2 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 25 1 0 0 0 0 19 38 1 0 0 0 0 20 26 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 23 28 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > DB02071 > WAY-151693 > C21H21N3O5S > 427.4735 > 427.1202 > N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzamide > InChI=1/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)/f/h23H > CC1=CC=CC(=C1N(CC2=CN=CC=C2)S(=O)(=O)C3=CC=C(C=C3)OC)C(=O)NO > CC1=CC=CC(=C1N(CC2=CN=CC=C2)S(=O)(=O)C3=CC=C(C=C3)OC)C(=O)NO $$$$ SDF file of DB02072 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid 18 19 0 0 0 0 999 V2000 2.6644 0.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 1.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 1.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 0.0474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 0.7149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 0.4599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 -0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 -0.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -1.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 -1.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 -2.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 4 0 0 0 0 14 15 4 0 0 0 0 7 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > DB02072 > 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid > C10H9NO5S2 > 287.3122 > 286.9922 > 2-(oxaloamino)-5,7-dihydro-4H-thieno[5,4-c]thiopyran-3-carboxylic acid > InChI=1/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H > C1CSCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O > C1CSCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O $$$$ SDF file of DB02073 Biliverdine Ix Alpha 43 46 0 0 0 0 999 V2000 -1.4780 -2.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 -2.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 -1.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 -0.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 0.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 0.5805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 0.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 0.0856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -0.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 0.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 0.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0975 1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9374 2.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 2.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3585 2.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7773 3.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 2.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 -1.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -1.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 -1.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -2.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 -1.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6971 -2.3728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -1.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 -0.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 -0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 15 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 7 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 20 27 1 0 0 0 0 5 28 4 0 0 0 0 2 28 4 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 3 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 2 0 0 0 0 M END > DB02073 > Biliverdine Ix Alpha > C33H34N4O6 > 582.6463 > 582.2478 > 3-[2-[(E)-[(5Z)-3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid > InChI=1/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15-/f/h37-38,40H > CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O > CC\1=C(/C(=C\C2=C(C(=C(N2)\C=C/3\C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)O $$$$ SDF file of DB02074 Butenoic Acid 6 5 0 0 0 0 999 V2000 1.5480 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB02074 > Butenoic Acid > C4H6O2 > 86.0892 > 86.0368 > (E)-but-2-enoic acid > InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+/f/h5H > CC=CC(=O)O > C\C=C\C(=O)O $$$$ SDF file of DB02075 (1s)-1(9-Deazahypoxanthin-9yl)1,4-Dideoxy-1,4-Imino-D-Ribitol-5-Phosphate 23 25 0 0 0 0 999 V2000 -0.3758 -2.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -1.3310 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6638 -1.0760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3312 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 -1.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 -1.7103 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2373 -1.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -2.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4198 -2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 -0.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 0.0039 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6058 -0.6635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4308 -0.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 0.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 2.1234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 1.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 1.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 0.6310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 14 23 4 0 0 0 0 17 23 4 0 0 0 0 M END > DB02075 > (1s)-1(9-Deazahypoxanthin-9yl)1,4-Dideoxy-1,4-Imino-D-Ribitol-5-Phosphate > C11H15N4O7P > 346.2332 > 346.0678 > [(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-1,5-dihydropyrrolo[5,4-e]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate > InChI=1/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7+,9-,10+/m1/s1/f/h13,19-20H > C1=C(C2=C(N1)C(=O)N=CN2)C3C(C(C(N3)COP(=O)(O)O)O)O > C1=C(C2=C(N1)C(=O)N=CN2)[C@H]3[C@@H]([C@@H]([C@H](N3)COP(=O)(O)O)O)O $$$$ SDF file of DB02076 6-Phosphogluconic Acid 17 16 0 0 0 0 999 V2000 0.3107 1.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 0.2421 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1029 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 0.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 -0.0323 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -0.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 -0.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3231 -0.2152 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2703 -1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 0.1507 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1153 0.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 -0.3067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6963 -1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 0.8825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 -0.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB02076 > 6-Phosphogluconic Acid > C6H13O10P > 276.1352 > 276.0246 > (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid > InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1/f/h11,13-14H > C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O > C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB02077 L-N(Omega)-Nitroarginine-(4r)-Amino-L-Proline Amide 23 23 0 0 0 0 999 V2000 0.0604 1.2918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 0.4702 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5401 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 0.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 0.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 -0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3123 -1.0831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 0.0852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8096 -0.3898 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.7355 -1.2114 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.5582 -0.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 -0.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5576 0.5985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 0.2518 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4658 -0.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -0.6560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 0.0926 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0268 0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 1.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -0.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 2 10 1 11 -1 M END > DB02077 > L-N(Omega)-Nitroarginine-(4r)-Amino-L-Proline Amide > C11H22N8O4 > 330.3436 > 330.1764 > (2S,4R)-4-[[(2S)-2-amino-5-[(amino-nitramidomethylidene)amino]pentanoyl]amino]pyrrolidine-2-carboxamide > InChI=1/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1/f/h17-18H,13-14H2/b15-11+ > C1C(CNC1C(=O)N)NC(=O)C(CCCN=C(N)N[N+](=O)[O-])N > C1[C@H](CN[C@@H]1C(=O)N)NC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N $$$$ SDF file of DB02078 1-Methoxy-2-[2-(2-Methoxy-Ethoxy]-Ethane 12 11 0 0 0 0 999 V2000 3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB02078 > 1-Methoxy-2-[2-(2-Methoxy-Ethoxy]-Ethane > C8H18O4 > 178.2261 > 178.1205 > 1,2-bis(2-methoxyethoxy)ethane > InChI=1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3 > COCCOCCOCCOC > COCCOCCOCCOC $$$$ SDF file of DB02079 (Aminooxy)Acetic Acid 6 5 0 0 0 0 999 V2000 1.5480 0.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB02079 > (Aminooxy)Acetic Acid > C2H5NO3 > 91.066 > 91.0269 > 2-aminooxyacetic acid > InChI=1/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)/f/h4H > C(C(=O)O)ON > C(C(=O)O)ON $$$$ SDF file of DB02080 1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene 25 25 0 0 0 0 999 V2000 2.5721 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 -5.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -5.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -4.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -4.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -1.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 2.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 0.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 2.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 2.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 2.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 3.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 4.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 3.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 4.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M END > DB02080 > 1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene > C21H36O4 > 352.5081 > 352.2614 > 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene > InChI=1/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3 > CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCOC > CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCOC $$$$ SDF file of DB02081 Bis-Benzamidine 28 30 0 0 0 0 999 V2000 -1.9581 -4.7158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 -4.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 -4.7158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 -3.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 -3.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 -2.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 -1.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 -1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 -0.5908 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1525 -1.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 -0.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 -0.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 0.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 0.7930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2292 1.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 2.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 2.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 3.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 3.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 2.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 4.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 4.7888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 3.8169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -2.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -3.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 14 25 1 0 0 0 0 9 25 1 0 0 0 0 25 26 2 0 0 0 0 7 27 4 0 0 0 0 27 28 4 0 0 0 0 4 28 4 0 0 0 0 M END > DB02081 > Bis-Benzamidine > C23H28N4O > 376.4946 > 376.2263 > 4-[[3-[(4-carbamimidoylphenyl)methyl]-2-oxocycloheptyl]methyl]benzenecarboximidamide > InChI=1/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/f/h24,26H,25,27H2/b24-22-,26-23- > C1CCC(C(=O)C(C1)CC2=CC=C(C=C2)C(=N)N)CC3=CC=C(C=C3)C(=N)N > C1CCC(C(=O)C(C1)CC2=CC=C(C=C2)C(=N)N)CC3=CC=C(C=C3)C(=N)N $$$$ SDF file of DB02082 Phosphoaminophosphonic Acid Guanylate Ester 32 34 0 0 0 0 999 V2000 1.7949 -1.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -1.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -3.2263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -3.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -4.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -2.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -1.1068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9031 -0.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 0.2280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1331 1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 1.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 1.9688 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.8558 2.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 2.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 2.9250 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8192 3.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 2.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 3.0965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 2.4834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 3.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 1.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 1.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -0.0269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8401 0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -0.8519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8401 -1.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 14 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > DB02082 > Phosphoaminophosphonic Acid Guanylate Ester > C10H17N6O13P3 > 522.1957 > 522.0066 > [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid > InChI=1/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1/f/h13,15,20-21,23,25H,11H2 > C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)NC(=NC2=O)N $$$$ SDF file of DB02083 Dimethylglycine 7 6 0 0 0 0 999 V2000 0.7145 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB02083 > Dimethylglycine > C4H9NO2 > 103.1198 > 103.0633 > 2-dimethylaminoacetic acid > InChI=1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)/f/h6H > CN(C)CC(=O)O > CN(C)CC(=O)O $$$$ SDF file of DB02084 CRA_17312 35 38 0 0 0 0 999 V2000 -0.0146 -2.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 -1.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -2.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 -2.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -1.2852 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8396 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 0.8112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1091 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5381 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5381 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 -0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1091 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 -0.5237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2525 -0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2525 -1.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9670 -0.2688 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6354 1.5727 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4604 1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 3.0016 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6979 2.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 2.2872 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6354 3.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 4 0 0 0 0 16 24 4 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 M CHG 4 15 -1 27 1 31 -1 34 -1 M END > DB02084 > CRA_17312 > C25H21N4O6- > 473.4574 > 473.1461 > (2R)-2-[3-[5-(amino-azaniumylidenemethyl)-2H-benzimidazol-1-ium-2-yl]-5-(2-methoxyphenyl)-4-oxidophenyl]butanedioate > InChI=1/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,24,32H,11H2,1H3,(H3,26,27)(H,30,31)(H,33,34)/p-1/t15-,24u/m1/s1/fC25H21N4O6/h32h,28H,26-27H2/q-1 > COC1=CC=CC=C1C2=CC(=CC(=C2[O-])C3[NH+]=C4C=CC(=CC4=N3)C(=[NH2+])N)C(CC(=O)[O-])C(=O)[O-] > COC1=CC=CC=C1C2=CC(=CC(=C2[O-])C3[NH+]=C4C=CC(=CC4=N3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=O)[O-] $$$$ SDF file of DB02085 1-Aminocyclopropanecarboxylic Acid 7 7 0 0 0 0 999 V2000 -0.4815 -0.2717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -0.1630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9718 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 0.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 1.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 -0.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB02085 > 1-Aminocyclopropanecarboxylic Acid > C4H7NO2 > 101.1039 > 101.0477 > 1-aminocyclopropane-1-carboxylic acid > InChI=1/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/f/h6H > C1CC1(C(=O)O)N > C1CC1(C(=O)O)N $$$$ SDF file of DB02086 (3,4-Dihydroxy-Phenyl)-Triphenyl-Arsonium 27 30 0 0 0 0 999 V2000 0.0529 -3.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 -2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 -1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 -1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 -0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 -1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 -1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 -2.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 0.2139 0.0000 As 0 3 0 0 0 0 0 0 0 0 0 0 -0.7721 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 1.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 9 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 9 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 M CHG 1 9 1 M END > DB02086 > (3,4-Dihydroxy-Phenyl)-Triphenyl-Arsonium > C6H5As+ > 152.0255 > 151.9607 > phenylarsenic > InChI=1/C6H5As/c7-6-4-2-1-3-5-6/h1-5H/q+1 > C1=CC=C(C=C1)[As+] > C1=CC=C(C=C1)[As+] $$$$ SDF file of DB02087 3,5-Difluorobenzenesulfonamide 12 12 0 0 0 0 999 V2000 0.8250 -1.1688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.3063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.3063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 5 12 4 0 0 0 0 M END > DB02087 > 3,5-Difluorobenzenesulfonamide > C6H5F2NO2S > 193.1712 > 193.0009 > 3,5-difluorobenzenesulfonamide > InChI=1/C6H5F2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)/f/h9H2 > C1=C(C=C(C=C1F)S(=O)(=O)N)F > C1=C(C=C(C=C1F)S(=O)(=O)N)F $$$$ SDF file of DB02088 Norleucine Phosphonate 10 9 0 0 0 0 999 V2000 2.4946 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 0.2700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1559 1.0802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 -0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -0.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > DB02088 > Norleucine Phosphonate > C5H14NO3P > 167.1433 > 167.0711 > [(1R)-1-aminopentyl]phosphonic acid > InChI=1/C5H14NO3P/c1-2-3-4-5(6)10(7,8)9/h5H,2-4,6H2,1H3,(H2,7,8,9)/t5-/m1/s1/f/h7-8H > CCCCC(N)P(=O)(O)O > CCCC[C@H](N)P(=O)(O)O $$$$ SDF file of DB02089 CP-526423 58 61 0 0 0 0 0 0 0999 V2000 20.2558 -3.7951 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -1.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 0.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6279 -3.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 3.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7115 -1.9904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 3.2058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6279 -1.9291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6577 -3.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6577 -2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1279 -2.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 2.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7115 -3.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6279 -1.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1279 -2.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 2.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -1.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5238 -3.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5238 -1.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3898 -3.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3898 -2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5189 -4.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5189 -1.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 3.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7356 -2.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0453 -2.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5202 2.1456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2105 1.7471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0202 -0.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7105 -0.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2356 0.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5453 0.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5238 -4.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5238 -1.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9379 -1.3921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 0.9981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5202 0.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2105 0.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7356 -0.8076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0453 -0.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9267 -1.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 24 1 0 0 0 0 4 30 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 37 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 38 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 51 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 10 52 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 31 2 0 0 0 0 25 47 1 0 0 0 0 26 32 2 0 0 0 0 26 48 1 0 0 0 0 27 33 2 0 0 0 0 27 49 1 0 0 0 0 28 34 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > DB02089 > CP-526423 > C24H24Cl2N4O4 > 503.3778 > 502.1175 > 5-chloro-N-[2-[2-[2-[(5-chloro1H-indole-2-carbonyl)amino]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide > InChI=1/C24H24Cl2N4O4/c25-17-1-3-19-15(11-17)13-21(29-19)23(31)27-5-7-33-9-10-34-8-6-28-24(32)22-14-16-12-18(26)2-4-20(16)30-22/h1-4,11-14,29-30H,5-10H2,(H,27,31)(H,28,32)/f/h27-28H > C1=CC2=C(C=C1Cl)C=C(N2)C(=O)NCCOCCOCCNC(=O)C3=CC4=C(N3)C=CC(=C4)Cl > C1=CC2=C(C=C1Cl)C=C(N2)C(=O)NCCOCCOCCNC(=O)C3=CC4=C(N3)C=CC(=C4)Cl $$$$ SDF file of DB02090 A Disubstituted Succinyl Caprolactam Hydroxymate Mmp3inhibitor 29 29 0 0 0 0 999 V2000 3.9547 -3.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -3.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9828 -2.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 -2.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 -1.2657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.3388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0236 -0.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 0.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 1.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 0.3757 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6264 -0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 -1.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 -1.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 -1.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 1.0901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2139 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 2.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 3.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 3.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4514 1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 0.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 1.8046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6889 1.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 -1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 -1.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 10 28 1 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > DB02090 > A Disubstituted Succinyl Caprolactam Hydroxymate Mmp3inhibitor > C20H37N3O6 > 415.5243 > 415.2682 > (3R)-N-hydroxy-2-(3-hydroxypropyl)-N'-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide > InChI=1/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15u,16-,17+/m1/s1/f/h21-22H > CC(C)CC(C(CCCO)C(=O)NO)C(=O)NC1CCCCN(C1=O)CCOC > CC(C)C[C@H](C(CCCO)C(=O)NO)C(=O)N[C@H]1CCCCN(C1=O)CCOC $$$$ SDF file of DB02091 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine 14 15 0 0 0 0 999 V2000 -1.3434 -2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 -1.2209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 -0.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3434 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 -0.8084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 0.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 -0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 1.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 2.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 0.9095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 2 7 4 0 0 0 0 4 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 8 14 4 0 0 0 0 M END > DB02091 > 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine > C9H10N4S > 206.2675 > 206.0626 > 4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine > InChI=1/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)/f/h10H2 > CC1=C(SC(=N1)C)C2=NC(=NC=C2)N > CC1=C(SC(=N1)C)C2=NC(=NC=C2)N $$$$ SDF file of DB02092 Cholesteryl Linoleate 47 50 0 0 0 0 999 V2000 12.3458 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6314 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9169 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2024 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4880 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7735 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0590 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3445 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9156 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4867 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7722 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0577 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -0.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 -1.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 -1.1985 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2291 -0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -0.3735 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6581 0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 0.0390 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3725 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0870 1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8015 0.8640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7427 1.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5861 1.1190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.0710 0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5861 -0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8015 0.0390 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0870 -0.3735 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0870 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 1.9036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.6480 2.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5439 3.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 3.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2468 4.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0538 4.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6948 5.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 24 38 1 0 0 0 0 38 39 1 0 0 0 0 21 39 1 0 0 0 0 31 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 M END > DB02092 > Cholesteryl Linoleate > C45H76O2 > 649.0837 > 648.5845 > [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate > InChI=1/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 > CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C > CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C $$$$ SDF file of DB02093 5-Phospho-D-Arabinohydroxamic Acid 16 15 0 0 0 0 999 V2000 3.3340 0.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -0.1143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -0.2058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2742 -1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 0.1601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4291 0.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.2973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1518 -1.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -0.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -0.0229 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 0.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 0.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > DB02093 > 5-Phospho-D-Arabinohydroxamic Acid > C5H12NO9P > 261.1238 > 261.025 > [(2R,3R,4S)-2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate > InChI=1/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/t2-,3-,4+/m1/s1/f/h6,12-13H > C(C(C(C(C(=O)NO)O)O)O)OP(=O)(O)O > C([C@H]([C@H]([C@@H](C(=O)NO)O)O)O)OP(=O)(O)O $$$$ SDF file of DB02094 N-2-Thiophen-2-Yl-Acetamide Boronic Acid 13 13 0 0 0 0 999 V2000 -2.3505 1.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2915 0.2573 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 -0.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 -0.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 0.3595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 -0.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 0.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4459 -0.7109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 -0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 M END > DB02094 > N-2-Thiophen-2-Yl-Acetamide Boronic Acid > C7H10BNO3S > 199.0352 > 199.0474 > N-[(dihydroxyboranyl)methyl]-2-(thiophen-2-yl)acetamide > InChI=1/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)/f/h9H > OB(O)CNC(=O)CC1=CC=CS1 > OB(O)CNC(=O)CC1=CC=CS1 $$$$ SDF file of DB02095 Isatin 11 12 0 0 0 0 999 V2000 1.9413 0.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 0.7994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 0.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 -1.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > DB02095 > Isatin > C8H5NO2 > 147.1308 > 147.032 > 1H-indole-2,3-dione > InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)/f/h9H > C1=CC=C2C(=C1)C(=O)C(=O)N2 > C1=CC=C2C(=C1)C(=O)C(=O)N2 $$$$ SDF file of DB02096 FR221647 19 20 0 0 0 0 999 V2000 -2.8965 -1.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 -1.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 -2.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8346 -0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 -0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 0.2340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8346 0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3195 -0.1785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 0.7190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4687 1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 0.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 0.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7923 0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -0.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 -0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 0.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 M END > DB02096 > FR221647 > C14H18N3O2+ > 260.3116 > 260.1399 > 1-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-3H-imidazol-1-ium-4-carboxamide > InChI=1/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)/p+1/t12-/m1/s1/fC14H18N3O2/h16H,15H2/q+1 > C1=CC=C(C=C1)CCC(CO)[N+]2=CNC(=C2)C(=O)N > C1=CC=C(C=C1)CC[C@H](CO)[N+]2=CNC(=C2)C(=O)N $$$$ SDF file of DB02097 Cytidine 17 18 0 0 0 0 999 V2000 -1.0317 -2.8525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 -1.8963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 -0.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2668 -0.4986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 -1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 0.2860 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7727 0.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 1.3659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4402 1.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 1.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 1.6209 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2668 2.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 0.9534 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3218 0.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > DB02097 > Cytidine > C9H13N3O5 > 243.2166 > 243.0855 > 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one > InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/f/h10H2 > NC1=NC(=O)N(C=C1)C2OC(CO)C(O)C2O > NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O $$$$ SDF file of DB02098 Adenosine-2'-5'-Diphosphate 27 29 0 0 0 0 999 V2000 1.5380 -3.3523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 -2.1148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 -1.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -0.8773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -1.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -1.0349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -1.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -2.3698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -0.2503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2689 0.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 1.0846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0389 1.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 2.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 2.8254 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3162 3.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 2.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 3.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 0.8297 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6681 1.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 0.0047 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6681 -0.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 -0.1447 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 -0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 0.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 M END > DB02098 > Adenosine-2'-5'-Diphosphate > C10H15N5O10P2 > 427.2011 > 427.0294 > [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate > InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1/f/h17-18,20-21H,11H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O $$$$ SDF file of DB02099 S-azabisabolene 41 41 0 1 0 0 0 0 0999 V2000 4.5981 0.0000 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 M CHG 1 1 1 M END > DB02099 > S-azabisabolene > C14H26N+ > 208.3629 > 208.2065 > methyl-[(1R)-4-methyl-1-cyclohex-3-enyl]-(4-methylpent-3-enyl)azanium > InChI=1/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m0/s1/fC14H26N/h15H/q+1 > CC1=CCC(CC1)[NH+](C)CCC=C(C)C > CC1=CC[C@@H](CC1)[NH+](C)CCC=C(C)C $$$$ SDF file of DB02100 Alpha-methyl-D-galactoside 13 13 0 0 0 0 999 V2000 0.6046 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.7615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6046 -0.3490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3190 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 0.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.8885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1099 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -0.3490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB02100 > Alpha-methyl-D-galactoside > C7H14O6 > 194.1825 > 194.079 > (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol > InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1 > COC1C(C(C(C(O1)CO)O)O)O > CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB02101 Fidarestat(Stereoisomer) 20 22 0 0 0 0 999 V2000 1.7087 -2.0888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 -0.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 -0.8513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9942 -0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 0.3862 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9472 0.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 2.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 1.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 0.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 0.8280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 -0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 0.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 0.3862 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 -0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -1.2638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 M END > DB02101 > Fidarestat(Stereoisomer) > C12H10FN3O4 > 279.2239 > 279.0655 > (2S,4R)-6-fluoro-2',5'-dioxospiro[chroman-4,4'-imidazolidine]-2-carboxamide > InChI=1/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12+/m0/s1/f/h15-16H,14H2 > C1C(OC2=C(C13C(=O)NC(=O)N3)C=C(C=C2)F)C(=O)N > C1[C@H](OC2=C([C@@]13C(=O)NC(=O)N3)C=C(C=C2)F)C(=O)N $$$$ SDF file of DB02102 DMP450 40 44 0 0 0 0 999 V2000 0.7156 -3.8038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 -2.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -2.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 -1.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -1.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -0.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -0.1459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6749 -0.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 0.6584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -0.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 -1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 -0.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 1.3035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0571 2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 2.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 2.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 2.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 1.3035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4838 2.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 0.6584 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4446 0.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4567 -0.1459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1017 -0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 -0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4056 0.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5147 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 13 19 4 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 8 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 34 39 4 0 0 0 0 6 40 4 0 0 0 0 2 40 4 0 0 0 0 M END > DB02102 > DMP450 > C33H36N4O3 > 536.6639 > 536.2787 > (4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-4,7-bis(phenylmethyl)-1,3-diazepan-2-one > InChI=1/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1 > C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O > C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O $$$$ SDF file of DB02103 2-Chlorodideoxyadenosine 18 20 0 0 0 0 999 V2000 1.0963 -2.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -1.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -1.3362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 -0.0987 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -0.0987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -0.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 -0.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -1.5912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 0.5283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1728 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 1.6083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1098 2.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0235 2.9137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 0.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 7 11 4 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 12 18 1 0 0 0 0 M END > DB02103 > 2-Chlorodideoxyadenosine > C10H12ClN5O2 > 269.6876 > 269.068 > [(2S,5R)-5-(6-amino-2-chloropurin-9-yl)oxolan-2-yl]methanol > InChI=1/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1/f/h12H2 > C1CC(OC1CO)N2C=NC3=C2N=C(N=C3N)Cl > C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2N=C(N=C3N)Cl $$$$ SDF file of DB02104 2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine 28 30 0 0 0 0 999 V2000 3.1641 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 2.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 2.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 2.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 4 0 0 0 0 3 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 19 26 4 0 0 0 0 26 27 4 0 0 0 0 16 27 4 0 0 0 0 27 28 1 0 0 0 0 M END > DB02104 > 2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine > C19H24N6O3 > 384.4323 > 384.191 > 5-methyl-6-[[methyl-(3,4,5-trimethoxyphenyl)amino]methyl]pyrido[3,2-e]pyrimidine-2,4-diamine > InChI=1/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)/f/h20-21H2 > CC1=C2C(=NC(=NC2=NC=C1CN(C)C3=CC(=C(C(=C3)OC)OC)OC)N)N > CC1=C2C(=NC(=NC2=NC=C1CN(C)C3=CC(=C(C(=C3)OC)OC)OC)N)N $$$$ SDF file of DB02105 3,5-Dinitrocatechol 14 14 0 0 0 0 999 V2000 0.1021 -1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.5893 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0413 0.1768 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3269 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.5893 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5310 1.4143 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2455 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 4 9 1 10 -1 12 1 13 -1 M END > DB02105 > 3,5-Dinitrocatechol > C6H4N2O6 > 200.106 > 200.007 > 3,5-dinitrobenzene-1,2-diol > InChI=1/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H > C1=C(C=C(C(=C1[N+](=O)[O-])O)O)[N+](=O)[O-] > C1=C(C=C(C(=C1[N+](=O)[O-])O)O)[N+](=O)[O-] $$$$ SDF file of DB02106 [3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid 31 33 0 0 0 0 999 V2000 0.1152 -4.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 -4.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 -5.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 -4.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 -3.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 -2.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 -1.8230 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 -1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 -0.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 -0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 -0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 0.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 0.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 1.4770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5992 1.8895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 1.8895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 2.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 3.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 4.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 5.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 5.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 5.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 4.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 -2.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7426 -1.8230 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 -3.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 9 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 5 31 4 0 0 0 0 M END > DB02106 > [3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid > C23H23Br2NO5 > 553.2404 > 550.9943 > 2-[3,5-dibromo-4-[4-hydroxy-3-[hydroxy-(2-phenylethylamino)methyl]phenoxy]phenyl]ethane-1,1-diol > InChI=1/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2 > C1=CC=C(C=C1)CCNC(C2=C(C=CC(=C2)OC3=C(C=C(C=C3Br)CC(O)O)Br)O)O > C1=CC=C(C=C1)CCNC(C2=C(C=CC(=C2)OC3=C(C=C(C=C3Br)CC(O)O)Br)O)O $$$$ SDF file of DB02107 Leucine - Reduced Carbonyl 7 6 0 0 0 0 999 V2000 0.7145 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7145 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > DB02107 > Leucine - Reduced Carbonyl > C6H15N > 101.19 > 101.1204 > 4-methylpentan-2-amine > InChI=1/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3 > CC(C)CC(C)N > CC(C)C[C@H](C)N $$$$ SDF file of DB02108 2-Aminoethanimidic Acid 4 3 0 0 0 0 999 V2000 -1.0717 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 M END > DB02108 > 2-Aminoethanimidic Acid > C2H6N2 > 58.0824 > 58.0531 > 2-iminoethanamine > InChI=1/C2H6N2/c3-1-2-4/h1,3H,2,4H2/b3-1+ > C(C=N)N > C(C=N)N $$$$ SDF file of DB02109 Hadacidin 8 7 0 0 0 0 999 V2000 0.5323 0.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -0.1024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 -0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 0.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8872 0.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -0.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 -0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8572 -0.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 M END > DB02109 > Hadacidin > C3H5NO4 > 119.0761 > 119.0219 > 2-(formyl-hydroxyamino)acetic acid > InChI=1/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)/f/h6H > C(C(=O)O)N(C=O)O > C(C(=O)O)N(C=O)O $$$$ SDF file of DB02110 Protoporphyrin Ix Containing Co 43 50 0 0 0 0 999 V2000 2.6611 0.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 0.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 1.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 2.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 2.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 2.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 3.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 0.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 0.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 0.0123 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1530 -0.6919 0.0000 Co 0 0 3 0 0 0 0 0 0 0 0 0 0.5707 -0.0376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 -2.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 -2.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -2.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -0.8876 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0342 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -2.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 -1.4467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 -1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 -2.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -2.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 -3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -4.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 -3.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -0.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 0.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 3.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 3.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 3.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 4 0 0 0 0 18 19 4 0 0 0 0 2 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 17 26 1 0 0 0 0 21 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 17 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 15 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 32 36 1 0 0 0 0 22 37 1 0 0 0 0 37 38 2 0 0 0 0 12 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 M CHG 2 16 1 26 1 M END > DB02110 > Protoporphyrin Ix Containing Co > C34H32CoN4O4 > 619.5755 > 619.1756 > 10,14-bis(2-carboxyethyl)-5,20-diethenyl-4,9,15,19-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) > InChI=1/C34H34N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Co/h39,41H;/q-2;m > CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Co+2] > CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Co+2] $$$$ SDF file of DB02111 3-Hydroxyisoxazole-4-Carboxylic Acid 9 9 0 0 0 0 999 V2000 -1.0157 0.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 -0.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 -0.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -0.1864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 M END > DB02111 > 3-Hydroxyisoxazole-4-Carboxylic Acid > C4H3NO4 > 129.0709 > 129.0062 > 3-oxo-1,2-oxazole-4-carboxylic acid > InChI=1/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)/f/h5,7H > C1=C(C(=O)NO1)C(=O)O > C1=C(C(=O)NO1)C(=O)O $$$$ SDF file of DB02112 Zk-806450 37 42 0 0 0 0 999 V2000 -4.0943 2.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 2.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 1.6835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 1.6835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 0.8585 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9509 1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 2.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 0.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 2.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 0.6035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 -0.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 -1.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 -2.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 -2.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -3.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 -3.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -2.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -2.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 -1.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 -4.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 -4.5458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 -4.9873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 1.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 2.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 2.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 2.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 1.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 15 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 27 28 4 0 0 0 0 19 28 4 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 17 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 14 37 4 0 0 0 0 32 37 4 0 0 0 0 M END > DB02112 > Zk-806450 > C31H31N5O > 489.6107 > 489.2529 > 7-[[2-(1-ethanimidoylpiperidin-4-yl)oxycarbazol-9-yl]methyl]naphthalene-2-carboximidamide > InChI=1/C31H31N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19H2,1H3,(H3,33,34)/b32-20+/f/h33H,34H2/b32-20+,33-31- > CC(=N)N1CCC(CC1)OC2=CC3=C(C=C2)C4=CC=CC=C4N3CC5=CC6=C(C=C5)C=CC(=C6)C(=N)N > CC(=N)N1CCC(CC1)OC2=CC3=C(C=C2)C4=CC=CC=C4N3CC5=CC6=C(C=C5)C=CC(=C6)C(=N)N $$$$ SDF file of DB02113 6-Methylpurine 10 11 0 0 0 0 999 V2000 0.4982 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 0.8324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 M END > DB02113 > 6-Methylpurine > C6H6N4 > 134.1386 > 134.0592 > 6-methyl-7H-purine > InChI=1/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)/f/h8H > CC1=C2C(=NC=N1)N=CN2 > CC1=C2C(=NC=N1)N=CN2 $$$$ SDF file of DB02114 Para-Isopropylaniline 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 M END > DB02114 > Para-Isopropylaniline > C9H13N > 135.2062 > 135.1048 > 4-propan-2-ylaniline > InChI=1/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 > CC(C)C1=CC=C(C=C1)N > CC(C)C1=CC=C(C=C1)N $$$$ SDF file of DB02115 Daidzin 30 33 0 0 0 0 999 V2000 2.1434 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1434 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8579 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2868 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2868 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 4 0 0 0 0 16 17 4 0 0 0 0 7 17 4 0 0 0 0 13 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > DB02115 > Daidzin > C21H20O9 > 416.3781 > 416.1107 > 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one > InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 > C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O > C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O $$$$ SDF file of DB02116 Olomoucine 22 24 0 0 0 0 999 V2000 1.6752 -2.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 -1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 -1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 -0.3353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 -0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 0.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 1.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 1.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 3.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 3.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 3.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 -0.5902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 -1.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5078 -1.8277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 -1.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9367 -1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6512 -1.4152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 -1.8277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -1.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 6 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 21 4 0 0 0 0 21 22 4 0 0 0 0 2 22 4 0 0 0 0 5 22 4 0 0 0 0 M END > DB02116 > Olomoucine > C15H18N6O > 298.343 > 298.1542 > 2-[[9-methyl-6-(phenylmethylamino)purin-2-yl]amino]ethanol > InChI=1/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)/f/h16-17H > CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO > CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO $$$$ SDF file of DB02118 CP-271485 26 29 0 0 0 0 999 V2000 2.8755 1.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 0.7068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 -0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 -0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 0.0393 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 0.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 -0.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 -0.7857 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0219 -0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 -0.7857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 -0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 2.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 -1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 -2.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -2.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 -1.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 13 26 1 0 0 0 0 M END > DB02118 > CP-271485 > C19H20N2O4S > 372.4381 > 372.1144 > (6S)-6-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-(phenylmethyl)morpholin-3-one > InChI=1/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1 > CN1C2=C(CS1(=O)=O)C=C(C=C2)C3CN(C(=O)CO3)CC4=CC=CC=C4 > CN1C2=C(CS1(=O)=O)C=C(C=C2)[C@H]3CN(C(=O)CO3)CC4=CC=CC=C4 $$$$ SDF file of DB02119 6-Hydroxymethyl-7,8-Dihydropterin 14 15 0 0 0 0 999 V2000 2.2455 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 2 14 1 0 0 0 0 M END > DB02119 > 6-Hydroxymethyl-7,8-Dihydropterin > C7H9N5O2 > 195.1787 > 195.0756 > 2-amino-6-(hydroxymethyl)-7,8-dihydro-1H-pteridin-4-one > InChI=1/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)/f/h9,11H,8H2 > C1C(=NC2=C(N1)NC(=NC2=O)N)CO > C1C(=NC2=C(N1)NC(=NC2=O)N)CO $$$$ SDF file of DB02120 6-Amino-4-Hydroxymethyl-Cyclohex-4-Ene-1,2,3-Triol 12 12 0 0 0 0 999 V2000 -0.0595 -1.7531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6549 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0595 1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4885 0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4885 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB02120 > 6-Amino-4-Hydroxymethyl-Cyclohex-4-Ene-1,2,3-Triol > C7H13NO4 > 175.1824 > 175.0845 > (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol > InChI=1/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1 > C1=C(C(C(C(C1N)O)O)O)CO > C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO $$$$ SDF file of DB02121 Butyramide 6 5 0 0 0 0 999 V2000 1.5480 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB02121 > Butyramide > C4H9NO > 87.1204 > 87.0684 > butanamide > InChI=1/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)/f/h5H2 > CCCC(=O)N > CCCC(=O)N $$$$ SDF file of DB02122 4-iodo-acetamido phenylboronic acid 14 14 0 0 0 0 999 V2000 -0.1531 -2.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 -1.9152 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -2.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1531 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 0.5598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1531 1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 2.6223 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.1531 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 8 14 4 0 0 0 0 4 14 4 0 0 0 0 M END > DB02122 > 4-iodo-acetamido phenylboronic acid > C8H9BINO3 > 304.8774 > 304.972 > [3-[(2-iodoacetyl)amino]phenyl]boronic acid > InChI=1/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)/f/h11H > B(C1=CC(=CC=C1)NC(=O)CI)(O)O > B(C1=CC(=CC=C1)NC(=O)CI)(O)O $$$$ SDF file of DB02123 Glycochenodeoxycholic Acid 32 35 0 0 0 0 999 V2000 0.3413 -1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 -0.8672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7003 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9552 -1.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -1.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 -2.7795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 -2.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 -3.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -4.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 -3.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 -0.0826 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1233 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 0.9973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8607 1.4098 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8607 2.2348 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1463 2.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 2.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 2.2348 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0042 2.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 2.2348 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4331 2.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 1.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 1.4098 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2897 0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 0.9973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5752 0.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 0.1723 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2050 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 16 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 12 31 1 0 0 0 0 15 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > DB02123 > Glycochenodeoxycholic Acid > C26H43NO5 > 449.6233 > 449.3141 > 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid > InChI=1/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1/f/h27,31H > CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C > C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C $$$$ SDF file of DB02124 (2s,3s)-Trans-2,3-Dihydro-3-Hydroxyanthranilic Acid 11 11 0 0 0 0 999 V2000 0.3248 -1.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0392 0.0750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7537 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB02124 > (2s,3s)-Trans-2,3-Dihydro-3-Hydroxyanthranilic Acid > C7H9NO3 > 155.1513 > 155.0582 > (5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid > InChI=1/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1/f/h10H > C1=CC(C(C(=C1)C(=O)O)N)O > C1=C[C@@H]([C@H](C(=C1)C(=O)O)N)O $$$$ SDF file of DB02125 Adamantanone 11 13 0 0 0 0 999 V2000 -0.7161 -1.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -0.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 0.3226 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3242 1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 1.1085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1377 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -0.4819 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2682 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 -0.2919 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0116 0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 M END > DB02125 > Adamantanone > C10H14O > 150.2176 > 150.1045 > adamantan-2-one > InChI=1/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2 > C1C2CC3CC1CC(C2)C3=O > C1C2CC3CC1CC(C2)C3=O $$$$ SDF file of DB02126 4-Carboxycinnamic Acid 14 14 0 0 0 0 999 V2000 -0.2041 -2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 2.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 2.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB02126 > 4-Carboxycinnamic Acid > C10H8O2 > 160.1693 > 160.0524 > 4-[(E)-3-oxoprop-1-enyl]benzaldehyde > InChI=1/C10H8O2/c11-7-1-2-9-3-5-10(8-12)6-4-9/h1-8H/b2-1+ > C1=CC(=CC=C1C=CC=O)C=O > C1=CC(=CC=C1\C=C\C=O)C=O $$$$ SDF file of DB02127 Methylphosphonic Acid Diisopropyl Ester 11 10 0 0 0 0 999 V2000 0.8250 0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5196 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > DB02127 > Methylphosphonic Acid Diisopropyl Ester > C7H17O3P > 180.1818 > 180.0915 > 2-(methyl-propan-2-yloxyphosphoryl)oxypropane > InChI=1/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3 > CC(C)OP(=O)(C)OC(C)C > CC(C)OP(=O)(C)OC(C)C $$$$ SDF file of DB02128 [1-(3-Hydroxy-2-Oxo-1-Phenethyl-Propylcarbamoyl)2-Phenyl-Ethyl]-Carbamic Acid Pyridin-4-Ylmethyl Ester 35 37 0 0 0 0 999 V2000 -3.4326 1.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0037 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0037 0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 1.4850 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2892 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0037 2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0037 3.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 4.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0037 5.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 4.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 1.0725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 -0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 -0.1650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8542 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2831 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2831 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 -0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -2.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 -2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 -3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -3.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -4.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 -5.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2831 -4.7025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2831 -3.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 M END > DB02128 > [1-(3-Hydroxy-2-Oxo-1-Phenethyl-Propylcarbamoyl)2-Phenyl-Ethyl]-Carbamic Acid Pyridin-4-Ylmethyl Ester > C27H29N3O5 > 475.5363 > 475.2107 > pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate > InChI=1/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24-/m0/s1/f/h29-30H > C1=CC=C(C=C1)CCC(C(=O)CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3 > C1=CC=C(C=C1)CC[C@@H](C(=O)CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3 $$$$ SDF file of DB02129 Dihydroorotic Acid 17 17 0 1 0 0 0 0 0999 V2000 2.5369 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > DB02129 > Dihydroorotic Acid > C5H6N2O4 > 158.1121 > 158.0328 > 2,6-dioxo-1,3-diazinane-4-carboxylic acid > InChI=1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H > C1C(NC(=O)NC1=O)C(=O)O > C1C(NC(=O)NC1=O)C(=O)O $$$$ SDF file of DB02130 4-Hydroxy-3-Methoxybenzoate 12 12 0 0 0 0 999 V2000 0.3572 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.7875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7862 0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M CHG 1 11 -1 M END > DB02130 > 4-Hydroxy-3-Methoxybenzoate > C8H8O4 > 168.1467 > 168.0423 > 4-hydroxy-3-methoxybenzoic acid > InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/f/h10H > COC1=C(C=CC(=C1)C(=O)O)O > COC1=C(C=CC(=C1)C(=O)O)O $$$$ SDF file of DB02131 N-1-Methylheptylformamide 11 10 0 0 0 0 999 V2000 3.3130 -0.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 -0.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 0.1746 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9123 0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 -0.1913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -0.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > DB02131 > N-1-Methylheptylformamide > C9H19NO > 157.2533 > 157.1467 > N-[(2R)-octan-2-yl]formamide > InChI=1/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)/t9-/m1/s1/f/h10H > CCCCCCC(C)NC=O > CCCCCC[C@@H](C)NC=O $$$$ SDF file of DB02132 [3-(4-Bromo-2-Fluoro-Benzyl)-7-Chloro-2,4-Dioxo-3,4-Dihydro-2h-Quinazolin-1-Yl]-Acetic Acid 26 28 0 0 0 0 999 V2000 -1.9785 -1.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -2.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 0.6663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 -0.5712 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 1.9038 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 1.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4075 -0.5712 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 10 16 4 0 0 0 0 16 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 5 26 1 0 0 0 0 20 26 4 0 0 0 0 M END > DB02132 > [3-(4-Bromo-2-Fluoro-Benzyl)-7-Chloro-2,4-Dioxo-3,4-Dihydro-2h-Quinazolin-1-Yl]-Acetic Acid > C17H11BrClFN2O4 > 441.6356 > 439.9575 > 2-[3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxoquinazolin-1-yl]acetic acid > InChI=1/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)/f/h23H > C1=CC2=C(C=C1Cl)N(C(=O)N(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O > C1=CC2=C(C=C1Cl)N(C(=O)N(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O $$$$ SDF file of DB02133 Chlorophyll A 65 73 0 0 0 0 999 V2000 4.2566 3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 4.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 4.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 5.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 5.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 4.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 5.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 4.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 4.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 3.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 3.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 2.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 1.8089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4136 1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1837 1.3554 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5691 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 0.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 0.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 -0.5853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 -1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 -1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -2.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 -3.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 -3.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 -4.9782 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6471 -4.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7635 -5.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -6.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 -7.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9441 -7.6298 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7098 -7.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 -8.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 -8.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 -9.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0075 -10.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7733 -9.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 -11.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 1.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 2.6397 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9160 3.4041 0.0000 Mg 0 0 3 0 0 0 0 0 0 0 0 0 1.5737 2.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 2.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 2.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 3.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 4.0285 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4536 3.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 0.7332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 0.9634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4797 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 -0.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -0.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9752 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 1.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 4.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 4.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 5.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 6.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 6.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 15 41 1 0 0 0 0 41 42 2 0 0 0 0 12 42 1 0 0 0 0 42 43 1 0 0 0 0 9 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 3 47 1 0 0 0 0 47 48 2 0 0 0 0 6 48 1 0 0 0 0 43 48 1 0 0 0 0 45 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 53 58 1 0 0 0 0 41 58 1 0 0 0 0 58 59 2 0 0 0 0 44 59 1 0 0 0 0 50 59 1 0 0 0 0 49 60 1 0 0 0 0 10 61 4 0 0 0 0 61 62 1 0 0 0 0 61 63 4 0 0 0 0 8 63 4 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 M CHG 2 42 1 48 1 M END > DB02133 > Chlorophyll A > C55H72MgN4O5 > 893.489 > 892.5353 > 17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-(3-oxo-3-{[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25$l^{5},26$l^{5},27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium) > InChI=1/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32u,33u,37-,41-,51u;/m0./s1/fC55H72N4O5.Mg/q-2;m/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-; > CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C.[Mg+2] > CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC\C=C(/C)\CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C.[Mg+2] $$$$ SDF file of DB02134 Xanthine 11 12 0 0 0 0 999 V2000 1.7520 -0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 M END > DB02134 > Xanthine > C5H4N4O2 > 152.1109 > 152.0334 > 3,7-dihydropurine-2,6-dione > InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/f/h6,8-9H > C1=NC2=C(N1)C(=O)NC(=O)N2 > C1=NC2=C(N1)C(=O)NC(=O)N2 $$$$ SDF file of DB02135 4-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate 30 31 0 0 0 0 999 V2000 -1.0716 -4.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -4.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 -3.4437 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5815 -3.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 -2.8306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5845 -3.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4774 -2.0459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2844 -1.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 0.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 0.6866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 1.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 2.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 2.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 3.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 3.5551 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 4.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 2.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 3.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 -0.8058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 -0.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 0.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 1.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 13 23 1 0 0 0 0 23 24 2 0 0 0 0 10 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > DB02135 > 4-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate > C14H23N4O11P > 454.3264 > 454.1101 > 4-[2,6,8-trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]butyl dihydrogen phosphate > InChI=1/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8-,10+/m1/s1/f/h15-16,26-27H > C(CCOP(=O)(O)O)CN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O > C(CCOP(=O)(O)O)CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@H]([C@@H](CO)O)O)O $$$$ SDF file of DB02136 Cephalosporin Analog 52 53 0 0 0 0 999 V2000 -4.2593 -1.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2593 -2.0149 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5449 -2.4274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 -2.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 -1.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 -2.4274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1159 -3.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 -2.0149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -2.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -3.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -2.0149 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0275 -1.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 0.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 1.2851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 1.6976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4015 1.2851 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 0.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 2.5226 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0275 2.9351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 3.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 4.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 4.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 4.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 5.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 6.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 6.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 6.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 5.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 2.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 3.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 2.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -0.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 0.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -2.4274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 -2.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 -1.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 -2.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 -2.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 -2.4274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3143 -2.0149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 -2.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 -3.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 -2.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 -3.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 -3.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 -3.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 -2.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 -3.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 -2.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 20 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 15 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 42 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 2 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 M END > DB02136 > Cephalosporin Analog > C32H41N6O13S- > 749.7653 > 749.2452 > (2R)-5-[(3S)-3-[[(4R)-4-acetamido-5-hydroxy-5-oxopentanoyl]amino]-4-[[(2R)-1-[[(2R)-1-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-4-carboxy-2-[(1R)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-3,6-dihydro-2H-1,3-thiazin-6-olate > InChI=1/C32H41N6O13S/c1-15(26(43)34-16(2)29(45)46)33-27(44)20(36-23(41)12-11-21(30(47)48)35-17(3)40)10-9-19-25(31(49)50)38-28(52-32(19)51)22(14-39)37-24(42)13-18-7-5-4-6-8-18/h4-8,14-16,20-22,28,32,38H,9-13H2,1-3H3,(H,33,44)(H,34,43)(H,35,40)(H,36,41)(H,37,42)(H,45,46)(H,47,48)(H,49,50)/q-1/t15-,16-,20+,21-,22-,28-,32?/m1/s1/f/h33-37,45,47,49H > CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCC1=C(NC(SC1[O-])C(C=O)NC(=O)CC2=CC=CC=C2)C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)C > C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CCC1=C(N[C@H](SC1[O-])[C@@H](C=O)NC(=O)CC2=CC=CC=C2)C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)C $$$$ SDF file of DB02137 Molybdenum Cofactor 48 53 0 0 0 0 999 V2000 4.5600 -4.0479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -4.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 -3.3194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -3.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 -2.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 -4.0198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 -4.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 -4.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -4.0114 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7856 -3.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -3.5858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6743 -3.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -2.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 -1.8474 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.7638 -2.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 -1.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 -1.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 -0.4330 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.6997 -0.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 -0.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 0.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 0.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 1.5506 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0024 1.8622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 2.6589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8045 2.9829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 3.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 4.1201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 4.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 5.2650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 5.4340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 5.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 5.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2021 4.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5338 3.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 3.1794 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3847 2.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 2.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 1.7176 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 2.3864 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 3.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 1.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 2.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 3.1115 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 -4.4105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6874 -4.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -4.6741 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0140 -5.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 1 0 0 0 0 32 34 4 0 0 0 0 27 34 4 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 25 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 23 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 40 43 2 0 0 0 0 40 44 1 0 0 0 0 37 44 1 0 0 0 0 11 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 9 47 1 0 0 0 0 47 48 1 0 0 0 0 M END > DB02137 > Molybdenum Cofactor > C10H12N5O6PS2-2 > 393.3359 > 392.9967 > (2-amino-4-oxo-6,7-bis-sulfanyl-1,5,5a,8,9a,10-hexahydropyrano[5,6-g]pteridin-8-yl)methyl phosphate > InChI=1/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-2/fC10H12N5O6PS2/h13-14H,11H2/q-2 > C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)S)S)OP(=O)([O-])[O-] > C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)S)S)OP(=O)([O-])[O-] $$$$ SDF file of DB02138 Diethyl 4-Methylbenzylphosphonate 16 16 0 0 0 0 999 V2000 1.6481 0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 -0.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -0.9590 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 -1.6734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 -0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 0.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 -2.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 7 13 4 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > DB02138 > Diethyl 4-Methylbenzylphosphonate > C12H19O3P > 242.2512 > 242.1072 > 1-(diethoxyphosphorylmethyl)-4-methylbenzene > InChI=1/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3 > CCOP(=O)(CC1=CC=C(C=C1)C)OCC > CCOP(=O)(CC1=CC=C(C=C1)C)OCC $$$$ SDF file of DB02139 (2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine 28 30 0 0 0 0 999 V2000 1.9093 3.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 3.4656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 3.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 4.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 5.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 2.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 0.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 -0.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 0.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 -0.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 0.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2181 -0.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 -2.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -3.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 -3.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 -4.4653 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 -3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 -2.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 -1.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -1.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 -1.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 -1.4844 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 17 25 4 0 0 0 0 13 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 11 27 4 0 0 0 0 27 28 1 0 0 0 0 M END > DB02139 > (2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine > C22H24BrFN3O+ > 445.3479 > 444.1087 > (E)-4-[[3-(4-bromophenyl)-5-fluoro-1-methyl-3H-indazol-1-ium-6-yl]oxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine > InChI=1/C22H24BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15,22H,1,11-13H2,2-3H3/q+1/b6-5+ > C[N+]1=NC(C2=CC(=C(C=C21)OCC=CCN(C)CC=C)F)C3=CC=C(C=C3)Br > C[N+]1=NC(C2=CC(=C(C=C21)OC\C=C\CN(C)CC=C)F)C3=CC=C(C=C3)Br $$$$ SDF file of DB02140 N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide 30 31 0 0 0 0 999 V2000 -0.7084 3.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 2.9599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 3.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 2.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 1.7224 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7248 2.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 3.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 4.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 3.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 0.8974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 0.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 -0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 -0.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 -0.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 -1.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 -1.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 -1.9901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -3.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -4.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 -4.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 -5.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -5.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -5.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -4.4651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 M END > DB02140 > N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide > C22H26N4O4 > 410.4662 > 410.1954 > N-[(2S)-1-dimethylamino-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide > InChI=1/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1/f/h24-25H > CN(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C(=O)CC(=O)NCCC2=CC=CC=N2 > CN(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)C(=O)CC(=O)NCCC2=CC=CC=N2 $$$$ SDF file of DB02141 S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea 18 18 0 0 0 0 999 V2000 1.4289 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 10 17 4 0 0 0 0 17 18 4 0 0 0 0 7 18 4 0 0 0 0 M END > DB02141 > S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea > C12H18N4S2 > 282.4281 > 282.0973 > 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethylsulfanylmethanimidamide > InChI=1/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)/f/h13,15H,14,16H2/b13-11+,15-12+ > C1=CC(=CC=C1CCSC(=N)N)CCSC(=N)N > C1=CC(=CC=C1CCSC(=N)N)CCSC(=N)N $$$$ SDF file of DB02142 Pyridoxamine-5'-Phosphate 16 16 0 0 0 0 999 V2000 0.0447 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -1.4180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 1.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 1.8820 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 1.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 1.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 2.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 0.6445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -1.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 4 0 0 0 0 2 15 4 0 0 0 0 15 16 1 0 0 0 0 M END > DB02142 > Pyridoxamine-5'-Phosphate > C8H13N2O5P > 248.173 > 248.0562 > [4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate > InChI=1/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/f/h12-13H > CC1=NC=C(C(=C1O)CN)COP(=O)(O)O > CC1=NC=C(C(=C1O)CN)COP(=O)(O)O $$$$ SDF file of DB02143 N-Isopropyl-N'-Hydroxyguanidine 8 7 0 0 0 0 999 V2000 -0.8872 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -0.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 0.4303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 -0.7171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 0.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8572 0.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > DB02143 > N-Isopropyl-N'-Hydroxyguanidine > C4H11N3O > 117.1496 > 117.0902 > 1-hydroxy-2-propan-2-ylguanidine > InChI=1/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)/f/h7H,5H2/b6-4+ > CC(C)N=C(N)NO > CC(C)N=C(N)NO $$$$ SDF file of DB02144 1,2-Diacyl-Sn-Glycero-3-Phosphoinositol 57 57 0 0 0 0 999 V2000 5.9163 -11.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 -11.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 -10.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4874 -10.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4874 -9.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -8.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -8.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 -7.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 -6.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 -6.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 -5.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -5.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -4.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -3.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -3.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 -2.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 -3.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 -1.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 -0.6730 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2006 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -0.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -0.2605 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.0420 -0.9750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2170 0.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 0.1520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 0.9770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0584 1.3895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7729 0.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 2.2145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7729 2.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 2.6270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3440 3.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 2.2145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9150 2.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 1.3895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9150 0.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 -0.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 0.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 2.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3718 3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3718 4.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 4.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 5.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 5.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 6.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5152 7.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5152 7.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2297 8.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2297 9.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9442 9.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9442 10.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6586 10.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 27 36 1 0 0 0 0 36 37 1 0 0 0 0 20 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 M CHG 1 24 -1 M END > DB02144 > 1,2-Diacyl-Sn-Glycero-3-Phosphoinositol > C35H64O13P- > 723.8486 > 723.4085 > [(2S)-2-[(Z)-dodec-9-enoyl]oxy-3-tetradecanoyloxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate > InChI=1/C35H65O13P/c1-3-5-7-9-11-13-14-16-17-19-21-23-28(36)45-25-27(47-29(37)24-22-20-18-15-12-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)42/h6,8,27,30-35,38-42H,3-5,7,9-26H2,1-2H3,(H,43,44)/p-1/b8-6+/t27-,30?,31-,32+,33+,34+,35?/m0/s1/fC35H64O13P/q-1 > CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCC > CCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC1[C@@H]([C@@H](C([C@@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC\C=C/CC $$$$ SDF file of DB02145 Butan-1-Ol 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > DB02145 > Butan-1-Ol > C4H10O > 74.1216 > 74.0732 > butan-1-ol > InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 > CCCCO > CCCCO $$$$ SDF file of DB02146 Atrazine Glutathione Conjugate 33 33 0 0 0 0 999 V2000 1.5155 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -3.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -0.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -0.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 -0.6625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 0.5750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3423 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 3.8750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6279 4.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 3.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 5.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -0.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 -2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 15 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 12 33 4 0 0 0 0 4 33 4 0 0 0 0 M END > DB02146 > Atrazine Glutathione Conjugate > C18H30N8O6S > 486.5458 > 486.2009 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[4-ethylamino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11-/m0/s1/f/h20-23,28,31H > CCNC1=NC(=NC(=N1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)NC(C)C > CCNC1=NC(=NC(=N1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)NC(C)C $$$$ SDF file of DB02147 Cyclo-Tetrametavanadate 16 16 0 0 0 0 999 V2000 1.1599 -1.4293 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4173 -1.0074 0.0000 V 0 0 3 0 0 0 0 0 0 0 0 0 0.1905 -1.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 0.4173 0.0000 V 0 0 3 0 0 0 0 0 0 0 0 0 1.4293 1.1599 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8308 0.1905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 0.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 1.0074 0.0000 V 0 0 3 0 0 0 0 0 0 0 0 0 -1.1599 1.4293 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1905 1.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -0.4173 0.0000 V 0 0 3 0 0 0 0 0 0 0 0 0 -1.4293 -1.1599 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8308 -0.1905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 -0.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 2 16 1 0 0 0 0 M CHG 4 1 -1 6 -1 10 -1 14 -1 M END > DB02147 > Cyclo-Tetrametavanadate > O12V4-4 > 395.7588 > 395.7148 > 2,4,6,8-tetraoxido-1,3,5,7-tetraoxa-2$l^{5},4$l^{5},6$l^{5},8$l^{5}-tetravanadacyclooctane 2,4,6,8-tetraoxide > InChI=1/12O.4V/q;;;;;;;;4*-1;;;;/rO12V4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/q-4 > [O-][V]1(=O)O[V](=O)(O[V](=O)(O[V](=O)(O1)[O-])[O-])[O-] > [O-][V]1(=O)O[V](=O)(O[V](=O)(O[V](=O)(O1)[O-])[O-])[O-] $$$$ SDF file of DB02148 3-Amino-4-Oxybenzyl-2-Butanone 14 14 0 0 0 0 999 V2000 0.0510 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -1.4438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4800 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 M END > DB02148 > 3-Amino-4-Oxybenzyl-2-Butanone > C11H15NO2 > 193.2423 > 193.1103 > (3S)-3-amino-4-(phenylmethoxy)butan-2-one > InChI=1/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1 > CC(=O)C(COCC1=CC=CC=C1)N > CC(=O)[C@H](COCC1=CC=CC=C1)N $$$$ SDF file of DB02150 Hydantocidin-5'-Monophosphate 19 20 0 0 0 0 999 V2000 -0.1080 -1.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -1.0613 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9316 -0.8063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5990 -1.2913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 0.0187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7162 -0.2363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 0.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 1.0986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 0.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 1.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 0.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 -0.3938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1630 -0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5755 0.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 0.3206 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 -0.5044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 1.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 0.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 M END > DB02150 > Hydantocidin-5'-Monophosphate > C7H11N2O9P > 298.144 > 298.0202 > [(2R,3S,4R,5S)-3,4-dihydroxy-7,9-dioxo-1-oxa-6,8-diazaspiro[4.4]nonan-2-yl]methyl dihydrogen phosphate > InChI=1/C7H11N2O9P/c10-3-2(1-17-19(14,15)16)18-7(4(3)11)5(12)8-6(13)9-7/h2-4,10-11H,1H2,(H2,14,15,16)(H2,8,9,12,13)/t2-,3-,4-,7+/m1/s1/f/h8-9,14-15H > C(C1C(C(C2(O1)C(=O)NC(=O)N2)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@H]([C@]2(O1)C(=O)NC(=O)N2)O)O)OP(=O)(O)O $$$$ SDF file of DB02151 Methionine Phosphonate 10 9 0 0 0 0 999 V2000 2.4946 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -0.5401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 0.2700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1559 1.0802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 -0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -0.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > DB02151 > Methionine Phosphonate > C4H12NO3PS > 185.1817 > 185.0276 > [(1R)-1-amino-3-methylsulfanylpropyl]phosphonic acid > InChI=1/C4H12NO3PS/c1-10-3-2-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/t4-/m1/s1/f/h6-7H > CSCCC(N)P(=O)(O)O > CSCC[C@H](N)P(=O)(O)O $$$$ SDF file of DB02152 K-252a 35 42 0 0 0 0 999 V2000 -2.1135 -1.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5638 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 -0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 0.7448 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7288 0.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 0.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 1.6172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3675 1.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 1.4064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3423 2.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 0.5609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 -0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0706 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 -0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -1.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3324 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 -2.4941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 -1.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -2.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 1.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 1.0232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 0.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 20 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 32 33 4 0 0 0 0 8 33 1 0 0 0 0 33 34 4 0 0 0 0 26 34 4 0 0 0 0 34 35 4 0 0 0 0 12 35 4 0 0 0 0 19 35 4 0 0 0 0 M END > DB02152 > K-252a > C27H21N3O5 > 467.4727 > 467.1481 > methyl 16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8(13),9,11,20(25),21,23-nonaene-16-carboxylate > InChI=1/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1/f/h28H > CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O > C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O $$$$ SDF file of DB02153 3-Sulfinoalanine 9 8 0 0 0 0 999 V2000 -0.4206 -0.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.0546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4311 0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -0.2185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB02153 > 3-Sulfinoalanine > C3H7NO4S > 153.157 > 153.0096 > 2-amino-3-sulfinopropanoic acid > InChI=1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/f/h5,7H > C(C(C(=O)O)N)S(=O)O > C(C(C(=O)O)N)S(=O)O $$$$ SDF file of DB02154 2,3-Bis-Benzo[1,3]Dioxol-5-Ylmethyl-Succinic Acid 28 31 0 0 0 0 999 V2000 0.3572 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4847 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 -0.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 -1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4847 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 0.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 4 0 0 0 0 13 14 4 0 0 0 0 6 14 4 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 4 0 0 0 0 24 25 4 0 0 0 0 17 25 4 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END > DB02154 > 2,3-Bis-Benzo[1,3]Dioxol-5-Ylmethyl-Succinic Acid > C20H18O8 > 386.3521 > 386.1002 > (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid > InChI=1/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1/f/h21,23H > C1OC2=C(O1)C=C(C=C2)CC(C(CC3=CC4=C(C=C3)OCO4)C(=O)O)C(=O)O > C1OC2=C(O1)C=C(C=C2)C[C@@H]([C@H](CC3=CC4=C(C=C3)OCO4)C(=O)O)C(=O)O $$$$ SDF file of DB02155 Balanol Analog 8 41 44 0 0 0 0 999 V2000 0.1017 -5.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 -4.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 -3.8274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3272 -4.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 -3.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 -2.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 -1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 -1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -2.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 -3.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 -1.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 -0.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -1.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 -1.3524 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9268 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 -1.5740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 -0.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 -0.5297 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4155 -0.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 1.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0114 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 1.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 1.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 2.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 3.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 3.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 4.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 4.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 4.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 3.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6703 2.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3153 2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 33 40 4 0 0 0 0 40 41 1 0 0 0 0 M END > DB02155 > Balanol Analog 8 > C32H36N2O7 > 560.6374 > 560.2523 > [(3R,4R)-3-[[3-[(2S)-butan-2-yl]-4-hydroxybenzoyl]amino]azepan-4-yl] 4-(2-hydroxy-5-methoxybenzoyl)benzoate > InChI=1/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29+/m0/s1/f/h34H > CCC(C)C1=C(C=CC(=C1)C(=O)NC2CNCCCC2OC(=O)C3=CC=C(C=C3)C(=O)C4=C(C=CC(=C4)OC)O)O > CC[C@H](C)C1=C(C=CC(=C1)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)C3=CC=C(C=C3)C(=O)C4=C(C=CC(=C4)OC)O)O $$$$ SDF file of DB02156 Sulfopyruvate 10 9 0 0 0 0 999 V2000 1.2681 1.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 0.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 -0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 -0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 -0.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 0.0328 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 -0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 -0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 M END > DB02156 > Sulfopyruvate > C3H4O6S > 168.1253 > 167.9729 > 2-oxo-3-sulfopropanoic acid > InChI=1/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/f/h5,7H > C(C(=O)C(=O)O)S(=O)(=O)O > C(C(=O)C(=O)O)S(=O)(=O)O $$$$ SDF file of DB02157 Beta-Hydroxy Aspartic Acid 10 9 0 0 0 0 999 V2000 -0.4732 -0.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3785 0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4732 0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02157 > Beta-Hydroxy Aspartic Acid > C4H7NO5 > 149.1021 > 149.0324 > 2-amino-3-hydroxybutanedioic acid > InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/f/h7,9H > NC(C(O)C(O)=O)C(O)=O > N[C@@H]([C@@H](O)C(O)=O)C(O)=O $$$$ SDF file of DB02158 (1s)-1-(9-Deazaadenin-9-Yl)-1,4,5-Trideoxy-1,4-Imino-5-Methylthio-D-Ribitol 20 22 0 0 0 0 999 V2000 3.1986 -1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 -1.5062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -1.3568 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1100 -0.5318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -0.2769 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1595 -0.9443 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9845 -0.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -1.6118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0704 -2.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 1.8426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 1.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 2.0002 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4286 2.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 1.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 0.3502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 4 0 0 0 0 14 20 4 0 0 0 0 M END > DB02158 > (1s)-1-(9-Deazaadenin-9-Yl)-1,4,5-Trideoxy-1,4-Imino-5-Methylthio-D-Ribitol > C12H17N5O2S > 295.3607 > 295.1103 > (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[5,4-e]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol > InChI=1/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/t6-,8+,10-,11+/m1/s1/f/h13H2 > CSCC1C(C(C(N1)C2=CNC3=C2N=CN=C3N)O)O > CSC[C@@H]1[C@H]([C@H]([C@@H](N1)C2=CNC3=C2N=CN=C3N)O)O $$$$ SDF file of DB02159 R-1,2-Propanediol 5 4 0 0 0 0 999 V2000 -0.1247 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -0.0540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0602 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > DB02159 > R-1,2-Propanediol > C3H8O2 > 76.0944 > 76.0524 > (2R)-propane-1,2-diol > InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1 > CC(CO)O > C[C@H](CO)O $$$$ SDF file of DB02160 S-Butyryl-Cystein 12 11 0 0 0 0 999 V2000 3.0960 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.2750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1908 1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB02160 > S-Butyryl-Cystein > C7H13NO3S > 191.248 > 191.0616 > 2-amino-3-(butanoylsulfanyl)propanoic acid > InChI=1/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/f/h10H > CCCC(=O)SCC(N)C(O)=O > CCCC(=O)SC[C@@H](N)C(O)=O $$$$ SDF file of DB02161 Hydroxy-Phenyl-Acetic Acid 8-Methyl-8-Aza-Bicyclo[3.2.1]Oct-3-Yl Ester 20 22 0 0 0 0 999 V2000 -1.1415 1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 1.7519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 2.2406 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1302 2.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 2.0738 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4798 1.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 0.9494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8977 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 0.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 -0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 -0.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -1.0430 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5346 -1.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -1.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 -1.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 -2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 -3.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 -3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 -2.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 M END > DB02161 > Hydroxy-Phenyl-Acetic Acid 8-Methyl-8-Aza-Bicyclo[3.2.1]Oct-3-Yl Ester > C16H21NO3 > 275.3428 > 275.1521 > [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-2-phenylacetate > InChI=1/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14?,15-/m1/s1 > CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O > CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](C3=CC=CC=C3)O $$$$ SDF file of DB02162 5'-O-(N-Ethyl-Sulfamoyl)Adenosine 25 27 0 0 0 0 999 V2000 3.7076 -3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0402 -2.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -1.9346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -1.4497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9439 -0.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -2.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 -0.9648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 -1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 -0.8154 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3704 0.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 0.2645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8991 -0.4029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7241 -0.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 -1.0703 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6692 -1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 1.0492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 2.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 2.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 2.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 3.3666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 2.1291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 0.8916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 16 25 4 0 0 0 0 19 25 4 0 0 0 0 M END > DB02162 > 5'-O-(N-Ethyl-Sulfamoyl)Adenosine > C12H18N6O6S > 374.3729 > 374.1009 > [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-ethylsulfamate > InChI=1/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12?/m1/s1/f/h13H2 > CCNS(=O)(=O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O > CCNS(=O)(=O)OC[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C2N=CN=C3N)O)O $$$$ SDF file of DB02163 2,5-Xylidine 9 9 0 0 0 0 999 V2000 0.1588 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 2 9 4 0 0 0 0 M END > DB02163 > 2,5-Xylidine > C8H11N > 121.1796 > 121.0891 > 2,5-dimethylaniline > InChI=1/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3 > CC1=CC(=C(C=C1)C)N > CC1=CC(=C(C=C1)C)N $$$$ SDF file of DB02164 N-Sulfo-Flavin Mononucleotide 35 37 0 0 0 0 999 V2000 2.2863 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 0.9075 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8574 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.7325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5716 2.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 2.1450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5718 1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 3.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 4.2075 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 4.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 4.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 5.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -0.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 -0.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 -1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -2.8050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -1.9800 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1429 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -2.8050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -2.8050 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3966 -2.8050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -3.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 19 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 4 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 2 30 4 0 0 0 0 30 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 2 0 0 0 0 M CHG 2 27 1 33 -1 M END > DB02164 > N-Sulfo-Flavin Mononucleotide > C17H21N4O12PS > 536.407 > 536.0614 > 7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]benzo[g]pteridin-5-ium-5-sulfonate > InChI=1/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)/t11-,12+,14-/m0/s1/f/h19,27-28H > CC1=CC2=C(C=C1C)[N+](=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)O)O)O)O)S(=O)(=O)[O-] > CC1=CC2=C(C=C1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)S(=O)(=O)[O-] $$$$ SDF file of DB02165 Zinc Trihydroxide 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 Zn 0 5 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M CHG 1 2 -1 M END > DB02165 > Zinc Trihydroxide > H6O3Zn > 119.4548 > 117.9608 > zinc trihydrate > InChI=1/3H2O.Zn/h3*1H2; > O.O.O.[Zn] > O.O.O.[Zn] $$$$ SDF file of DB02166 Propidium 31 34 0 0 0 0 999 V2000 -2.5343 1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 2.4182 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8843 3.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 2.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 3.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 2.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 -0.0568 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5824 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 -0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 -0.0568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 -1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 -1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 -1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 -1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 -2.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 -2.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 -2.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 -1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 -1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 -0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 24 25 4 0 0 0 0 10 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 M CHG 2 3 1 10 1 M END > DB02166 > Propidium > C27H34I2N4 > 668.3946 > 668.0873 > 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium diiodide > InChI=1/C27H33N4.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;2*1H/q+1;;/p-1/fC27H34N4.2I/h29H;2*1h/q+2;2*-1 > CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[I-].[I-] > CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[I-].[I-] $$$$ SDF file of DB02167 N,N-Dimethyl-L-Alanine 8 7 0 0 0 0 999 V2000 0.0000 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB02167 > N,N-Dimethyl-L-Alanine > C5H11NO2 > 117.1463 > 117.079 > 2-(dimethylamino)propanoic acid > InChI=1/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/f/h7H > CC(N(C)C)C(O)=O > C[C@@H](N(C)C)C(O)=O $$$$ SDF file of DB02168 Bromopurine 10 11 0 0 0 0 999 V2000 0.4982 -1.4850 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 0.8324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 M END > DB02168 > Bromopurine > C5H3BrN4 > 199.0081 > 197.9541 > 6-bromo-7H-purine > InChI=1/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)/f/h7H > C1=NC2=C(N1)C(=NC=N2)Br > C1=NC2=C(N1)C(=NC=N2)Br $$$$ SDF file of DB02169 9,10-Deepithio-9,10-Didehydroacanthifolicin 57 63 0 0 0 0 999 V2000 6.2439 3.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 3.9819 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5295 4.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 5.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 4.8069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1005 5.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 6.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 5.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 4.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 4.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 3.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 3.5694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8150 2.7444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5295 2.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 2.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 1.5069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8150 1.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 1.0944 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6716 1.5069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 1.0944 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2426 1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 1.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 0.2694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2255 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 -0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 -0.7226 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4419 -0.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5211 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8566 -2.3162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3717 -2.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 -2.4024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1620 -1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -1.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 -2.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8332 -3.2423 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.6536 -3.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 -4.0822 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5043 -4.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 -4.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 -3.9098 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5278 -3.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8097 -4.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2946 -3.5010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.9620 -3.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6272 -3.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7795 -2.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6000 -2.9198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4440 -2.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 -3.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 -1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 -0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 0.2694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6716 -0.1431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6716 -0.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 38 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 36 50 1 0 0 0 0 32 50 1 0 0 0 0 34 51 1 0 0 0 0 23 52 1 0 0 0 0 52 53 1 0 0 0 0 20 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 18 56 1 0 0 0 0 56 57 2 0 0 0 0 M END > DB02169 > 9,10-Deepithio-9,10-Didehydroacanthifolicin > C44H68O13 > 805.0029 > 804.466 > (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[2,3-e]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid > InChI=1/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37?,38+,39?,41-,42+,43-,44-/m1/s1/f/h48H > CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O > C[C@@H]1CC[C@]2(CCCCO2)OC1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H](C4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)\C=C\[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O $$$$ SDF file of DB02170 1,8-Di-Hydroxy-4-Nitro-Xanthen-9-One 20 22 0 0 0 0 999 V2000 1.6433 -1.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -1.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 -0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 1.6088 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5001 2.0213 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9291 2.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -1.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 8 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 2 20 4 0 0 0 0 6 20 4 0 0 0 0 M CHG 2 15 1 16 -1 M END > DB02170 > 1,8-Di-Hydroxy-4-Nitro-Xanthen-9-One > C13H7NO6 > 273.1978 > 273.0273 > 1,8-dihydroxy-4-nitro-9H-xanthen-9-one > InChI=1/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H > OC1=C2C(=O)C3=C(O)C=CC(=C3OC2=CC=C1)[N+]([O-])=O > OC1=C2C(=O)C3=C(O)C=CC(=C3OC2=CC=C1)[N+]([O-])=O $$$$ SDF file of DB02171 D-Fructose-6-Phosphate (Open Form) 16 15 0 0 0 0 999 V2000 3.3340 0.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 0.2516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8551 1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -0.2058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2742 -1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 0.1601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4291 0.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.2973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1518 -1.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -0.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -0.0229 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 0.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 0.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > DB02171 > D-Fructose-6-Phosphate (Open Form) > C6H13O9P > 260.1358 > 260.0297 > [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate > InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1/f/h12-13H > C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O > C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O $$$$ SDF file of DB02172 2,5-Dideoxy-2,5-Imino-D-Glucitol 11 11 0 0 0 0 999 V2000 -2.0087 0.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 0.3162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3762 -0.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 -0.5097 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9068 -1.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -1.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 0.2644 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5273 0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 0.7749 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1172 1.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB02172 > 2,5-Dideoxy-2,5-Imino-D-Glucitol > C6H13NO4 > 163.1717 > 163.0845 > (2S,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol > InChI=1/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 > C(C1C(C(C(N1)CO)O)O)O > C([C@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O $$$$ SDF file of DB02173 Co(Iii)-(Deuteroporphyrin Ix) 39 46 0 0 0 0 999 V2000 3.4609 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 2.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 1.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 2.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 1.0243 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8749 0.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 -0.4343 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 0.2813 -1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 -1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 -0.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -1.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 -0.1983 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7718 0.2603 0.0000 Co 0 1 3 0 0 0 0 0 0 0 0 0 1.4315 1.0433 0.0000 N 0 5 3 0 0 0 0 0 0 0 0 0 2.3589 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 -1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -2.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 -2.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0593 -2.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 -3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 -3.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 -4.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 3.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 2.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9544 0.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 15 23 1 0 0 0 0 12 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 10 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 8 32 1 0 0 0 0 32 33 2 0 0 0 0 6 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 M CHG 5 7 1 11 -1 18 1 19 3 20 -1 M END > DB02173 > Co(Iii)-(Deuteroporphyrin Ix) $$$$ SDF file of DB02174 D-Glutamine 10 9 0 0 0 0 999 V2000 -0.6430 -1.1137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.2887 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0714 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.9487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -0.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02174 > D-Glutamine > C5H10N2O3 > 146.1445 > 146.0691 > (2R)-2,5-diamino-5-oxopentanoic acid > InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1/f/h9H,7H2 > C(CC(=O)N)C(C(=O)O)N > C(CC(=O)N)[C@H](C(=O)O)N $$$$ SDF file of DB02175 Malonic acid 7 6 0 0 0 0 999 V2000 0.7145 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB02175 > Malonic acid > C3H4O4 > 104.0615 > 104.011 > propanedioic acid > InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/f/h4,6H > C(C(=O)O)C(=O)O > C(C(=O)O)C(=O)O $$$$ SDF file of DB02176 Mercury Acetate Ion 5 4 0 0 0 0 999 V2000 -0.1247 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.2160 0.0000 Hg 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M CHG 1 5 1 M END > DB02176 > Mercury Acetate Ion > C2H4HgO2+ > 260.642 > 261.9918 > acetic acid; mercury(+1) cation > InChI=1/C2H4O2.Hg/c1-2(3)4;/h1H3,(H,3,4);/q;+1/f/h3H; > CC(=O)O.[Hg+] > CC(=O)O.[Hg+] $$$$ SDF file of DB02177 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine 34 37 0 0 0 0 999 V2000 4.3919 -2.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -1.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 -1.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 -0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -0.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 -0.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 -0.5702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -0.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -0.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 -0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 -1.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -1.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -1.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 1.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 2.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 1.9048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 0.6673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4673 1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1818 0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1818 -0.1577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4673 -0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 -0.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 -0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 -1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6107 -0.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 14 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M END > DB02177 > 1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine > C25H26N4O4S > 478.5633 > 478.1675 > 1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitrophenyl]pyridin-2-yl]piperazin-1-yl]ethanone > InChI=1/C25H26N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3 > CCOC1=CC=CC=C1SC2=C(C=C(C=C2)C3=CC(=NC=C3)N4CCN(CC4)C(=O)C)[N+](=O)[O-] > CCOC1=CC=CC=C1SC2=C(C=C(C=C2)C3=CC(=NC=C3)N4CCN(CC4)C(=O)C)[N+](=O)[O-] $$$$ SDF file of DB02178 Phenylacetaldehyde 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 M END > DB02178 > Phenylacetaldehyde > C8H8O > 120.1485 > 120.0575 > 2-phenylacetaldehyde > InChI=1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 > C1=CC=C(C=C1)CC=O > C1=CC=C(C=C1)CC=O $$$$ SDF file of DB02179 O-Trifluoromethylphenyl Anthranilic Acid 20 21 0 0 0 0 999 V2000 0.7859 -1.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -1.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -0.1238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 1.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 -0.9488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 -0.9487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -1.7737 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > DB02179 > O-Trifluoromethylphenyl Anthranilic Acid > C14H10F3NO2 > 281.2299 > 281.0664 > 2-[[2-(trifluoromethyl)phenyl]amino]benzoic acid > InChI=1/C14H10F3NO2/c15-14(16,17)10-6-2-4-8-12(10)18-11-7-3-1-5-9(11)13(19)20/h1-8,18H,(H,19,20)/f/h19H > C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC=C2C(F)(F)F > C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC=C2C(F)(F)F $$$$ SDF file of DB02180 Myristoyl-Coa 63 65 0 0 0 0 999 V2000 -6.9591 -12.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2055 -12.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 -11.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3656 -11.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 -10.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5256 -10.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4394 -9.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 -9.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 -8.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -8.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7596 -7.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 -6.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9197 -6.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 -5.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 -6.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -4.9074 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 -4.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2399 -3.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 -3.4158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 -2.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0674 -2.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -2.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 -1.1038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 0.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 0.0523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7010 -0.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 0.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9403 0.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 1.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 2.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0459 2.8493 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.8664 2.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 2.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 3.6698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 4.1547 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.9497 4.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 3.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 4.6396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 4.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 4.7890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3762 5.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 5.8689 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1066 5.2015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7184 5.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 4.5340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3366 3.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 3.5779 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 2.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 4.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 3.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 6.6535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 7.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 7.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 7.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 8.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 8.9710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 7.7335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 6.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 6.4960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 6.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 2 0 0 0 0 45 54 1 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 1 0 0 0 0 58 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 4 0 0 0 0 62 63 4 0 0 0 0 54 63 4 0 0 0 0 57 63 4 0 0 0 0 M END > DB02180 > Myristoyl-Coa > C35H62N7O17P3S > 977.8898 > 977.3136 > S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetradecanethioate > InChI=1/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30?,34-/m1/s1/f/h37-38,48-49,51,53H,36H2 > CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O > CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O $$$$ SDF file of DB02181 2'-Deoxyguanosine-5'-Triphosphate 31 33 0 0 0 0 999 V2000 3.6160 -2.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -2.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -2.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 -2.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6879 -2.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -2.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6879 -3.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 -3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -3.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -4.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -3.2762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -1.4116 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9179 -0.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -0.0768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6879 0.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 -0.3317 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0191 0.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9328 0.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 1.4586 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.0852 0.7912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 2.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 2.7640 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.0020 2.8503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 2.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 3.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 3.9201 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 4.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 3.1664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 4.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 -1.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 16 31 1 0 0 0 0 12 31 1 0 0 0 0 M END > DB02181 > 2'-Deoxyguanosine-5'-Triphosphate > C10H16N5O13P3 > 507.181 > 506.9957 > [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate > InChI=1/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h13,18-19,21,23H,11H2 > C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O $$$$ SDF file of DB02182 Hybrid Between B and C Type Hemes (Protoporphyrin Ixcontaining Fe) 43 50 0 0 0 0 999 V2000 3.2782 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 1.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0603 2.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 0.8392 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6640 0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 -0.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -0.3367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 -1.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 -1.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 -1.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -1.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 -3.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 -3.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -3.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -4.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 -0.6031 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0655 0.1821 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 -0.6831 0.8287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 1.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 1.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0561 2.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3803 1.8055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 3.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 2.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 -1.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 -1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 -2.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 7 24 1 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 6 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 29 35 1 0 0 0 0 25 35 1 0 0 0 0 35 36 2 0 0 0 0 22 36 1 0 0 0 0 28 37 1 0 0 0 0 15 38 1 0 0 0 0 12 39 4 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 39 42 4 0 0 0 0 10 42 4 0 0 0 0 42 43 1 0 0 0 0 M CHG 2 7 1 23 1 M END > DB02182 > Hybrid Between B and C Type Hemes (Protoporphyrin Ixcontaining Fe) > C34H34FeN4O4 > 618.5032 > 618.1929 > 4,20-bis(2-carboxyethyl)-9-ethenyl-14-ethyl-5,10,15,19-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) > InChI=1/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H34N4O4.Fe/h39,41H;/q-2;m > CCC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=CC1=N2)[N-]5)C)C=C)C)CCC(=O)O)CCC(=O)O)C)C.[Fe+2] > CCC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=CC1=N2)[N-]5)C)C=C)C)CCC(=O)O)CCC(=O)O)C)C.[Fe+2] $$$$ SDF file of DB02183 Adenosine-5'-Ditungstate 27 29 0 0 0 0 999 V2000 0.8010 -3.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -3.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -2.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -1.4529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -1.6105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -2.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -2.9453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -2.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -0.8258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4681 -0.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 0.5090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6981 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 1.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 2.2498 0.0000 W 0 0 3 0 0 0 0 0 0 0 0 0 -0.4208 2.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 1.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 3.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 3.2059 0.0000 W 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 4.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 2.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 3.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 0.2541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4051 0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -0.5709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4051 -1.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > DB02183 > Adenosine-5'-Ditungstate > C10H12N5O4.3H2O.3O.2W > 644.0821 > 643.9945 > 5-[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1,3-dioxo-2,4-dioxa-1,3-ditungstapentane-1,1,3-triol > InChI=1/C10H12N5O4.3H2O.3O.2W/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;;;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);3*1H2;;;;;/q-1;;;;;;;2*+2/p-3/fC10H12N5O4.3HO.3O.2W/h11H2;3*1h;;;;;/qm;3*-1;;;;2m > NC1=NC=NC2=C1N=CN2C3OC(CO[W](O)(=O)O[W](O)(O)=O)C(O)C3O > NC1=NC=NC2=C1N=CN2[C@@H]3O[C@@H](CO[W](O)(=O)O[W](O)(O)=O)[C@H](O)[C@H]3O $$$$ SDF file of DB02184 (2s,3s)-1,4-Dimercaptobutane-2,3-Diol 8 7 0 0 0 0 999 V2000 -0.4732 -0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4732 0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > DB02184 > (2s,3s)-1,4-Dimercaptobutane-2,3-Diol > C4H10O2S2 > 154.251 > 154.0122 > (2S,3S)-1,4-bis-sulfanylbutane-2,3-diol > InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1 > C(C(C(CS)O)O)S > C([C@H]([C@@H](CS)O)O)S $$$$ SDF file of DB02185 2,4-Dihydroxy-7-(Methyloxy)-2h-1,4-Benzoxazin-3(4h)-One 15 16 0 0 0 0 999 V2000 2.8579 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.7975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1434 -0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 4 0 0 0 0 14 15 4 0 0 0 0 3 15 4 0 0 0 0 M END > DB02185 > 2,4-Dihydroxy-7-(Methyloxy)-2h-1,4-Benzoxazin-3(4h)-One > C9H9NO5 > 211.1715 > 211.0481 > (2R)-2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one > InChI=1/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m1/s1 > COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O > COC1=CC2=C(C=C1)N(C(=O)[C@@H](O2)O)O $$$$ SDF file of DB02186 N-Acetyl-D-Galactosamine 6-Sulfate 19 19 0 0 0 0 999 V2000 -1.3913 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -2.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -3.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -2.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -1.1941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7521 -0.7816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4665 -1.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 0.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.4559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0376 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 1.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 2.5184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 2.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 2.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 3.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 0.0434 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3913 0.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -0.7816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3913 -1.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB02186 > N-Acetyl-D-Galactosamine 6-Sulfate > C8H15NO9S > 301.271 > 301.0468 > [(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate > InChI=1/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1/f/h9,14H > CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O > CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O $$$$ SDF file of DB02187 Equilin 20 23 0 0 0 0 999 V2000 1.1435 1.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 0.9381 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4878 1.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 0.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 0.1131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4878 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 -1.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 -1.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -1.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -1.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -1.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0846 -1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 0.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 0.1131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9869 -0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 1.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 5 15 1 0 0 0 0 9 15 4 0 0 0 0 6 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > DB02187 > Equilin > C18H20O2 > 268.3502 > 268.1463 > (9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one > InChI=1/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1 > CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2=O > C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC2=O $$$$ SDF file of DB02188 N-Methylmesoporphyrin Containing Copper 44 51 0 0 0 0 999 V2000 2.8904 0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 1.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 2.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 2.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 2.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 2.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 3.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 3.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3844 1.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9862 1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 -0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 -1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 -1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 -2.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 -2.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 -2.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -3.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 -2.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 -1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 -0.2343 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3797 0.5170 0.0000 Cu 0 0 3 0 0 0 0 0 0 0 0 0 0.4101 -0.1342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0837 -0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 1.1766 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7695 -0.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 -0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 -1.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 -1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 -2.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -3.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -2.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 -1.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 -0.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 1.2293 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 -1.4929 0.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 17 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 3 29 1 0 0 0 0 29 30 2 0 0 0 0 6 30 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 32 38 1 0 0 0 0 26 38 1 0 0 0 0 38 39 2 0 0 0 0 23 39 1 0 0 0 0 31 40 1 0 0 0 0 25 41 1 0 0 0 0 8 41 1 0 0 0 0 13 41 1 0 0 0 0 41 42 1 0 0 0 0 16 43 1 0 0 0 0 12 44 1 0 0 0 0 M CHG 3 24 1 30 1 41 1 M END > DB02188 > N-Methylmesoporphyrin Containing Copper > C35H39CuN4O4+ > 643.2546 > 642.2267 > 5,9-bis(2-carboxyethyl)-14,19-diethyl-4,10,15,20,22-pentamethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cupraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-22-ium-2,23-bis(ylium) > InChI=1/C35H40N4O4.Cu/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28;/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43);/q;+2/p-1/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-;/fC35H39N4O4.Cu/h40,42H;/q-1;m > CCC1=C(C2=CC3=C(C(=C(N3C)C=C4C(=C(C(=N4)C=C5C(=C(C(=CC1=N2)[N-]5)C)CCC(=O)O)CCC(=O)O)C)C)CC)C.[Cu+2] > CCC1=C(C2=CC3=C(C(=C(N3C)C=C4C(=C(C(=N4)C=C5C(=C(C(=CC1=N2)[N-]5)C)CCC(=O)O)CCC(=O)O)C)C)CC)C.[Cu+2] $$$$ SDF file of DB02189 2',3'-Dideoxyadenosine-5'-Triphosphate 29 31 0 0 0 0 999 V2000 2.3354 -4.5596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -3.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 -3.3221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -2.0846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 -2.2421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 -2.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 -3.5770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 -3.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 -1.4575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0663 -0.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 -0.3776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8707 0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 1.4127 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.9368 0.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 2.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 1.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 2.7181 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.8535 2.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 2.6319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 3.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 3.8742 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 4.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8576 3.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4395 4.2097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 -1.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 14 29 1 0 0 0 0 11 29 1 0 0 0 0 M END > DB02189 > 2',3'-Dideoxyadenosine-5'-Triphosphate > C10H16N5O11P3 > 475.1822 > 475.0059 > [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate > InChI=1/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1/f/h16-17,19,21H,11H2 > C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C2N=CN=C3N > C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C2N=CN=C3N $$$$ SDF file of DB02190 2-Oxalosuccinic Acid 13 12 0 0 0 0 999 V2000 1.4839 0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.1587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0550 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 1.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 1.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -1.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB02190 > 2-Oxalosuccinic Acid > C6H6O7 > 190.1076 > 190.0114 > (2S)-1-oxopropane-1,2,3-tricarboxylic acid > InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m0/s1/f/h7,10,12H > C(C(C(=O)C(=O)O)C(=O)O)C(=O)O > C([C@@H](C(=O)C(=O)O)C(=O)O)C(=O)O $$$$ SDF file of DB02191 (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One 18 21 0 0 0 0 999 V2000 0.6580 -1.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 -0.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 0.3746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 1.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 2.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.7871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0565 0.3746 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8411 0.6295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -0.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 -0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 -0.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 -1.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -0.4504 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 10 18 1 0 0 0 0 M END > DB02191 > (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One > C15H18N2O > 242.3162 > 242.1419 > (12bS)-2,3,4,6,7a,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-7-one > InChI=1/C15H18N2O/c18-13-9-17-8-4-3-7-12(17)15-14(13)10-5-1-2-6-11(10)16-15/h1-2,5-6,12,14-16H,3-4,7-9H2/t12-,14u,15?/m0/s1 > C1CCN2CC(=O)C3C(C2C1)NC4=CC=CC=C34 > C1CCN2CC(=O)C3C([C@@H]2C1)NC4=CC=CC=C34 $$$$ SDF file of DB02192 2-Phenyl-Ethanol 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 M END > DB02192 > 2-Phenyl-Ethanol > C8H10O > 122.1644 > 122.0732 > 2-phenylethanol > InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 > C1=CC=C(C=C1)CCO > C1=CC=C(C=C1)CCO $$$$ SDF file of DB02193 2-(2-Hydroxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine 19 21 0 0 0 0 999 V2000 2.7234 -1.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -0.1853 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0089 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 0.8946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.4403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 -1.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 1 0 0 0 0 M CHG 1 3 1 M END > DB02193 > 2-(2-Hydroxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine > C14H13N4O+ > 253.2792 > 253.1089 > [amino-[(2E)-2-(6-oxo-1-cyclohexa-2,4-dienylidene)-1,3-dihydrobenzimidazol-5-yl]methylidene]azanium > InChI=1/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,17-18H,(H3,15,16)/p+1/b14-9+/fC14H13N4O/h15-16H2/q+1 > C1=CC(=C2NC3=C(N2)C=C(C=C3)C(=[NH2+])N)C(=O)C=C1 > C1=C/C(=C\2/NC3=C(N2)C=C(C=C3)C(=[NH2+])N)/C(=O)C=C1 $$$$ SDF file of DB02194 8-Benzyl-2-Hydroxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One 33 37 0 0 0 0 999 V2000 3.2128 2.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 2.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 1.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 -0.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 -0.6103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4811 -0.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 0.0572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 -0.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 -1.0228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 -1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 -1.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 -0.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 1.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 2.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 2.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 2.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 1.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 -1.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 -1.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 -2.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 -2.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 -2.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -2.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 -2.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 13 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 28 29 4 0 0 0 0 23 29 4 0 0 0 0 11 30 1 0 0 0 0 7 30 1 0 0 0 0 30 31 2 0 0 0 0 5 32 4 0 0 0 0 32 33 4 0 0 0 0 2 33 4 0 0 0 0 M END > DB02194 > 8-Benzyl-2-Hydroxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One > C26H21N3O4 > 439.4626 > 439.1532 > (2S)-2-hydroxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)imidazo[3,2-a]pyrazin-3-one > InChI=1/C26H21N3O4/c30-20-10-6-18(7-11-20)15-26(33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1 > C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(C3=O)(CC4=CC=C(C=C4)O)O)C5=CC=C(C=C5)O > C1=CC=C(C=C1)CC2=NC(=CN3C2=N[C@@](C3=O)(CC4=CC=C(C=C4)O)O)C5=CC=C(C=C5)O $$$$ SDF file of DB02195 3-(4-Fluorophenyl)-1-Hydroxy-2-(Pyridin-4-Yl)-1h-Pyrrolo[3,2-B]Pyridine 23 26 0 0 0 0 999 V2000 -0.1204 2.1379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3754 1.3533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 -0.1392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3754 0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 -0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 -1.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 -2.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 -2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 -3.1201 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 -0.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 0.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 0.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 0.6858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 1.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 1.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 10 16 4 0 0 0 0 9 17 4 0 0 0 0 2 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 M END > DB02195 > 3-(4-Fluorophenyl)-1-Hydroxy-2-(Pyridin-4-Yl)-1h-Pyrrolo[3,2-B]Pyridine > C18H12FN3O > 305.3058 > 305.0964 > 3-(4-fluorophenyl)-1-hydroxy-2-pyridin-4-ylpyrrolo[3,2-b]pyridine > InChI=1/C18H12FN3O/c19-14-5-3-12(4-6-14)16-17-15(2-1-9-21-17)22(23)18(16)13-7-10-20-11-8-13/h1-11,23H > C1=CC2=C(C(=C(N2O)C3=CC=NC=C3)C4=CC=C(C=C4)F)N=C1 > C1=CC2=C(C(=C(N2O)C3=CC=NC=C3)C4=CC=C(C=C4)F)N=C1 $$$$ SDF file of DB02196 Uridine-Diphosphate-N-Acetylgalactosamine 39 41 0 0 0 0 999 V2000 -0.7519 -2.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2826 -1.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 -0.7613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 -1.2652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0657 -0.6309 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7625 0.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8749 -0.7825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3788 -0.1297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 -1.5425 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9387 -1.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4329 -1.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 -2.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 -2.0747 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2482 -2.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 -2.5694 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0863 -3.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 -1.8111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 -2.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -1.4729 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.7854 -1.7932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 -0.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -0.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 -0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6868 0.7485 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4772 0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 1.8139 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6932 2.0699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3065 2.7919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 1.3960 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6255 1.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 2.2699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 2.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 3.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 3.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 3.5768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 3.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 3.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 32 38 1 0 0 0 0 38 39 2 0 0 0 0 M END > DB02196 > Uridine-Diphosphate-N-Acetylgalactosamine > C17H27N3O17P2 > 607.3537 > 607.0816 > [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1/f/h18-19,29,31H > CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O > CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O $$$$ SDF file of DB02197 4-[(4-Imidazo[1,2-a]Pyridin-3-Ylpyrimidin-2-Yl)Amino]Benzenesulfonamide 26 29 0 0 0 0 999 V2000 1.3869 -3.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 -3.7450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 -3.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -4.5296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 -2.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -2.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 -1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 -1.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 -0.6065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 0.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 -0.1649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 1.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 1.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 0.7912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 2.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 2.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 3.5238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 3.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 3.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 3.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 2.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 2.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 2.4439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 -2.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 14 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 16 24 4 0 0 0 0 19 24 4 0 0 0 0 8 25 4 0 0 0 0 25 26 4 0 0 0 0 5 26 4 0 0 0 0 M END > DB02197 > 4-[(4-Imidazo[1,2-a]Pyridin-3-Ylpyrimidin-2-Yl)Amino]Benzenesulfonamide > C17H14N6O2S > 366.3971 > 366.0899 > 4-[(4-imidazo[3,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide > InChI=1/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)/f/h21H,18H2 > C1=CC2=NC=C(N2C=C1)C3=NC(=NC=C3)NC4=CC=C(C=C4)S(=O)(=O)N > C1=CC2=NC=C(N2C=C1)C3=NC(=NC=C3)NC4=CC=C(C=C4)S(=O)(=O)N $$$$ SDF file of DB02198 2-Bromoacetyl Group 5 4 0 0 0 0 999 V2000 -0.1247 -0.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.2160 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > DB02198 > 2-Bromoacetyl Group > C2H3BrO2 > 138.948 > 137.9316 > 2-bromoacetic acid > InChI=1/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H > C(C(=O)O)Br > C(C(=O)O)Br $$$$ SDF file of DB02199 1,3-Dedimethyl-1,3-Divinyl Heme 45 52 0 0 0 0 999 V2000 2.7381 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 1.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 3.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 3.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 3.7975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6515 0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 0.2338 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6458 0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 -1.2360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 -2.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 -2.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 -0.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 -1.2404 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7403 -2.0593 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 0.6515 0.1805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 -3.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 -2.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -3.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 -3.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -2.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -2.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 -3.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0201 0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 1.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 2.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 2.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 3.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 3.9618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 3.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 1.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 12 26 1 0 0 0 0 16 26 1 0 0 0 0 26 27 1 0 0 0 0 9 27 1 0 0 0 0 27 28 1 0 0 0 0 2 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 20 30 1 0 0 0 0 30 31 2 0 0 0 0 17 32 4 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 32 35 4 0 0 0 0 15 35 4 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 13 38 1 0 0 0 0 38 39 2 0 0 0 0 11 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 38 45 1 0 0 0 0 M CHG 2 12 1 25 1 M END > DB02199 > 1,3-Dedimethyl-1,3-Divinyl Heme > C36H32FeN4O4 > 640.5087 > 640.1773 > 15,19-bis(2-carboxyethyl)-4,5,9,10-tetraethenyl-14,20-dimethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) > InChI=1/C36H34N4O4.Fe/c1-7-21-23(9-3)31-17-32-24(10-4)22(8-2)30(40-32)16-28-20(6)26(12-14-36(43)44)34(38-28)18-33-25(11-13-35(41)42)19(5)27(37-33)15-29(21)39-31;/h7-10,15-18H,1-4,11-14H2,5-6H3,(H4,37,38,39,40,41,42,43,44);/q;+2/p-2/b27-15-,28-16-,29-15-,30-16-,31-17-,32-17-,33-18-,34-18-;/fC36H32N4O4.Fe/h41,43H;/q-2;m > CC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=CC5=NC(=CC(=C1CCC(=O)O)[N-]2)C(=C5C)CCC(=O)O)[N-]4)C=C)C=C)C=C)C=C.[Fe+2] > CC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=CC5=NC(=CC(=C1CCC(=O)O)[N-]2)C(=C5C)CCC(=O)O)[N-]4)C=C)C=C)C=C)C=C.[Fe+2] $$$$ SDF file of DB02200 3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonylmethylbenzene 43 46 0 0 0 0 999 V2000 0.6106 2.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 1.2593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 0.8468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4058 1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 3.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 3.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 3.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -0.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -0.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -1.2157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3087 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 -2.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -3.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -4.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 -3.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 -2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -2.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 -2.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 -2.8657 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 -3.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 -2.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 -3.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -2.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -2.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 -3.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 2.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 3.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 3.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 3.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 3.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 4.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 4.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 4.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 38 43 4 0 0 0 0 M END > DB02200 > 3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonylmethylbenzene > C35H38N2O5S > 598.7516 > 598.2501 > phenylmethyl N-[(2S)-1-oxo-3-phenyl-1-[[(3S)-1-phenyl-5-(phenylmethylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamate > InChI=1/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/t32-,33-/m0/s1/f/h36-37H > C1=CC=C(C=C1)CCC(CCS(=O)(=O)CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4 > C1=CC=C(C=C1)CC[C@@H](CCS(=O)(=O)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4 $$$$ SDF file of DB02201 Malonate Ion 7 6 0 0 0 0 999 V2000 0.7145 0.7661 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7661 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M CHG 2 1 -1 6 -1 M END > DB02201 > Malonate Ion > C3H2O4-2 > 102.0456 > 101.9953 > propanedioate > InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2/fC3H2O4/q-2 > C(C(=O)[O-])C(=O)[O-] > C(C(=O)[O-])C(=O)[O-] $$$$ SDF file of DB02202 1,3-Butanediol 6 5 0 0 0 0 999 V2000 -0.5954 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3099 0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > DB02202 > 1,3-Butanediol > C4H10O2 > 90.121 > 90.0681 > butane-1,3-diol > InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 > CC(CCO)O > CC(CCO)O $$$$ SDF file of DB02203 Acetone Cyanohydrin 6 5 0 0 0 0 999 V2000 -1.1000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 3 0 0 0 0 M END > DB02203 > Acetone Cyanohydrin > C4H7NO > 85.1045 > 85.0528 > 2-hydroxy-2-methylpropanenitrile > InChI=1/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 > CC(C)(C#N)O > CC(C)(C#N)O $$$$ SDF file of DB02205 6-(1,1-Dimethylallyl)-2-(1-Hydroxy-1-Methylethyl)-2,3-Dihydro-7h-Furo[3,2-G]Chromen-7-One 23 25 0 0 0 0 999 V2000 3.1863 0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 -0.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 -0.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 -0.2152 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8764 0.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0517 0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 -0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 -1.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0517 -1.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 -0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -0.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 0.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 -0.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1951 1.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1951 1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 7 17 4 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > DB02205 > 6-(1,1-Dimethylallyl)-2-(1-Hydroxy-1-Methylethyl)-2,3-Dihydro-7h-Furo[3,2-G]Chromen-7-One > C19H22O4 > 314.3756 > 314.1518 > (2S)-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one > InChI=1/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1 > CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O > CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)O[C@@H](C3)C(C)(C)O $$$$ SDF file of DB02207 7-Nitroindazole 12 13 0 0 0 0 999 V2000 -0.2993 -1.5813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4152 -1.1688 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1297 -1.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2993 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 0.4813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 -0.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2993 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 8 12 4 0 0 0 0 M CHG 2 1 -1 2 1 M END > DB02207 > 7-Nitroindazole > C7H5N3O2 > 163.1335 > 163.0382 > 7-nitro-1H-indazole > InChI=1/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)/f/h9H > C1=CC2=C(C(=C1)[N+](=O)[O-])NN=C2 > C1=CC2=C(C(=C1)[N+](=O)[O-])NN=C2 $$$$ SDF file of DB02209 Pyridoxine-5'-Phosphate 16 16 0 0 0 0 999 V2000 0.0447 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -1.4180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 1.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 1.8820 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 1.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 1.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 2.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 0.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -1.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 4 0 0 0 0 2 15 4 0 0 0 0 15 16 1 0 0 0 0 M END > DB02209 > Pyridoxine-5'-Phosphate > C8H12NO6P > 249.1577 > 249.0402 > [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate > InChI=1/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/f/h12-13H > CC1=NC=C(C(=C1O)CO)COP(=O)(O)O > CC1=NC=C(C(=C1O)CO)COP(=O)(O)O $$$$ SDF file of DB02210 Hexane-1,6-Diol 8 7 0 0 0 0 999 V2000 2.5006 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > DB02210 > Hexane-1,6-Diol > C6H14O2 > 118.1742 > 118.0994 > hexane-1,6-diol > InChI=1/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2 > C(CCCO)CCO > C(CCCO)CCO $$$$ SDF file of DB02211 N-Methyl-N-Propargyl-1(R)-Aminoindan 14 15 0 0 0 0 999 V2000 0.0316 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 -0.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 -0.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 -1.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 -2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 0.0998 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8136 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 1.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 1.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 1.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 1.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 -0.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 6 14 1 0 0 0 0 9 14 4 0 0 0 0 M END > DB02211 > N-Methyl-N-Propargyl-1(R)-Aminoindan > C13H15N > 185.2649 > 185.1204 > (1R)-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine > InChI=1/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1 > CN(CC#C)C1CCC2=CC=CC=C12 > CN(CC#C)[C@@H]1CCC2=CC=CC=C12 $$$$ SDF file of DB02212 Pyrophosphate 2- 9 8 0 0 0 0 999 V2000 1.4289 0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0458 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.1270 -0.7603 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3020 0.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0458 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.1270 -0.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.6686 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4289 0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 M CHG 2 3 -1 8 -1 M END > DB02212 > Pyrophosphate 2- > H2O7P2-2 > 175.9592 > 175.9276 > (hydroxy-oxidophosphoryl) hydrogen phosphate > InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2/fH2O7P2/h1,4H/q-2 > OP(=O)([O-])OP(=O)(O)[O-] > OP(=O)([O-])OP(=O)(O)[O-] $$$$ SDF file of DB02213 Metanitrophenyl-Alpha-D-Galactoside 21 22 0 0 0 0 999 V2000 -0.7145 -2.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.9036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7145 -0.4911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3339 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.7464 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8579 1.5714 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5724 0.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.7464 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 1.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.3339 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8579 0.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4911 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8579 -0.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 13 1 14 -1 M END > DB02213 > Metanitrophenyl-Alpha-D-Galactoside > C12H15NO8 > 301.2494 > 301.0798 > (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(3-nitrophenoxy)oxane-3,4,5-triol > InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1 > C1=CC(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O-] > C1=CC(=CC(=C1)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[N+](=O)[O-] $$$$ SDF file of DB02214 6,7-Dioxo-5h-8-Ribitylaminolumazine 23 24 0 0 0 0 999 V2000 -1.3358 -3.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -2.1880 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3358 -1.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -1.7755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8077 -2.1880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -0.9505 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6213 -0.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 0.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 0.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 1.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 1.9370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 0.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 0.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 1.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 2.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > DB02214 > 6,7-Dioxo-5h-8-Ribitylaminolumazine > C11H14N4O8 > 330.2509 > 330.0812 > 8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,5-dihydropteridine-2,4,6,7-tetrone > InChI=1/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/t3-,4+,6-/m0/s1/f/h12-14H > C(C(C(C(CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC(=O)C1=O > C([C@@H]([C@@H]([C@@H](CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC(=O)C1=O $$$$ SDF file of DB02215 Furoyl-Leucine 16 16 0 0 0 0 999 V2000 -2.2087 0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8328 -0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -0.0454 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0177 -0.4057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7009 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -1.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 -0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 1.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 1.1379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB02215 > Furoyl-Leucine > C11H15NO4 > 225.2411 > 225.1001 > (2S)-2-(furan-2-carbonylamino)-4-methylpentanoic acid > InChI=1/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1/f/h12,14H > CC(C)CC(C(=O)O)NC(=O)C1=CC=CO1 > CC(C)C[C@@H](C(=O)O)NC(=O)C1=CC=CO1 $$$$ SDF file of DB02216 S-Methylcysteine 8 7 0 0 0 0 999 V2000 1.9755 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -0.3483 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -0.1844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2957 -1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 -0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB02216 > S-Methylcysteine > C4H9NO2S > 135.1848 > 135.0354 > (2R)-2-amino-3-methylsulfanylpropanoic acid > InChI=1/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H > CSCC(C(=O)O)N > CSC[C@@H](C(=O)O)N $$$$ SDF file of DB02217 Dpb-T 28 31 0 0 0 0 999 V2000 3.6185 1.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 -0.2987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 -0.3665 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7441 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 0.0309 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7294 0.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 0.0609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4569 -0.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 -1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 -0.7937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7512 -1.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 0.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 -0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8487 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 0.9554 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6105 1.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 -0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 -1.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3354 -0.9282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6997 -0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -0.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 4 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > DB02217 > Dpb-T > C17H19N2O8P > 410.3151 > 410.0879 > [(2S,4aS,6S,7aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid > InChI=1/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/t12-,13-,14-,17-/m0/s1/f/h18,22-23H > CC1=CN(C(=O)NC1=O)C2CC3C(O2)COC(O3)(C4=CC=CC=C4)P(=O)(O)O > CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]3[C@@H](O2)CO[C@](O3)(C4=CC=CC=C4)P(=O)(O)O $$$$ SDF file of DB02218 N-[4-Hydroxymethyl-Cyclohexan-6-Yl-1,2,3-Triol]-4,6-Dideoxy-4-Aminoglucopyranoside 22 23 0 0 0 0 999 V2000 1.5913 -1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -0.9563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3058 -0.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 0.2812 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0203 0.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 0.6937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5913 1.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 0.2812 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1624 0.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 -0.5438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1624 -0.9563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 -0.5438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5521 0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 1.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 1.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 0.2813 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6955 0.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -0.5437 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6955 -0.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 -0.9562 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2666 -1.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > DB02218 > N-[4-Hydroxymethyl-Cyclohexan-6-Yl-1,2,3-Triol]-4,6-Dideoxy-4-Aminoglucopyranoside > C13H23NO8 > 321.3236 > 321.1424 > (2S,3R,4S,5S,6R)-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]oxane-2,3,4-triol > InChI=1/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8-,9+,10+,11+,12-,13+/m1/s1 > CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)CO > C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO $$$$ SDF file of DB02219 3-Cyclohexyl-1-Propylsulfonic Acid 14 14 0 0 0 0 999 V2000 1.6415 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -2.1804 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -3.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 0.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 1.1196 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1021 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 2.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 M END > DB02219 > 3-Cyclohexyl-1-Propylsulfonic Acid > C9H19NO3S > 221.3171 > 221.1086 > 3-(cyclohexylamino)propane-1-sulfonic acid > InChI=1/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)/f/h11H > C1CCC(CC1)NCCCS(=O)(=O)O > C1CCC(CC1)NCCCS(=O)(=O)O $$$$ SDF file of DB02220 Al7089a 25 27 0 0 0 0 999 V2000 0.6532 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 -2.1751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 -1.3501 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6532 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 -0.1126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 -0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 2.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 2.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 0.2999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 1.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 1.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 0.1424 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 -1.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 -0.5251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 -1.3501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 0.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 -0.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 4 0 0 0 0 6 13 4 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 3 21 1 0 0 0 0 17 21 4 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 2 0 0 0 0 M END > DB02220 > Al7089a > C14H17N3O5S3 > 403.4969 > 403.033 > (4R)-2-(3-methoxyphenyl)-4-methylamino-1,1-dioxo-3,4-dihydrothieno[4,5-e]thiazine-6-sulfonamide > InChI=1/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1/f/h15H2 > CNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C3=CC(=CC=C3)OC > CN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C3=CC(=CC=C3)OC $$$$ SDF file of DB02221 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide 23 24 0 0 0 0 999 V2000 -0.0448 -3.1565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -3.1565 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -3.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -3.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -2.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -0.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 -1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 0.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 0.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 0.5560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5592 1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 0.5560 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 2.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 3.0310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 3.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5592 2.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 3.0310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 15 22 4 0 0 0 0 22 23 1 0 0 0 0 M END > DB02221 > 4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide > C14H11F3N2O3S > 344.309 > 344.0442 > 4-sulfamoyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide > InChI=1/C14H11F3N2O3S/c15-9-5-12(16)11(13(17)6-9)7-19-14(20)8-1-3-10(4-2-8)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)/f/h19H,18H2 > C1=CC(=CC=C1C(=O)NCC2=C(C=C(C=C2F)F)F)S(=O)(=O)N > C1=CC(=CC=C1C(=O)NCC2=C(C=C(C=C2F)F)F)S(=O)(=O)N $$$$ SDF file of DB02222 2,6-Diamino-(S)-9-[2-(Phosphonomethoxy)Propyl]Purine 20 21 0 0 0 0 999 V2000 1.4537 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 -0.4990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0947 -0.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 0.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 1.7920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 1.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 1.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 2.7746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 1.5371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0883 0.2996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 0.2996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -1.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2185 -2.2398 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 -1.9849 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4339 -2.4947 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4735 -3.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 4 14 4 0 0 0 0 7 14 4 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 M CHG 2 18 -1 19 -1 M END > DB02222 > 2,6-Diamino-(S)-9-[2-(Phosphonomethoxy)Propyl]Purine > C9H13N6O4P-2 > 300.2111 > 300.0736 > 9-[(2S)-2-(phosphonatomethoxy)propyl]purine-2,6-diamine > InChI=1/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H4,10,11,13,14)/p-2/t5-/m0/s1/fC9H13N6O4P/h10-11H2/q-2 > CC(CN1C=NC2=C1N=C(N=C2N)N)OCP(=O)([O-])[O-] > C[C@@H](CN1C=NC2=C1N=C(N=C2N)N)OCP(=O)([O-])[O-] $$$$ SDF file of DB02223 Ly231514 Tetra Glu 58 60 0 0 0 0 999 V2000 7.9869 7.5906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 7.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5580 7.5906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 7.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 7.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 6.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 6.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 5.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 5.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 4.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 4.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 3.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 2.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2941 3.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 1.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 1.8320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 1.0474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1083 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -0.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 0.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 -0.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 -1.0364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2704 -1.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 -1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 -2.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 -3.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1393 -2.9487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3942 -3.7333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2012 -3.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4562 -4.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2631 -4.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8152 -4.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5181 -5.6456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3250 -5.8172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.5800 -6.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3869 -6.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6419 -7.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0899 -8.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4489 -7.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8771 -5.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6221 -4.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6840 -5.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8422 -4.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 -4.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0972 -5.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 -0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 -0.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 0.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 -0.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 0.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 6.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5580 5.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5580 5.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 6.3531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 37 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 31 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 25 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 19 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 7 55 4 0 0 0 0 4 55 4 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 2 58 1 0 0 0 0 M END > DB02223 > Ly231514 Tetra Glu > C30H35N7O12 > 685.6386 > 685.2344 > (2S)-2-[[(4S)-4-[[(4S)-4-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]pentanedioic acid > InChI=1/C30H35N7O12/c31-30-36-24-23(26(43)37-30)16(13-32-24)6-3-14-1-4-15(5-2-14)25(42)35-19(29(48)49)8-11-21(39)33-17(27(44)45)7-10-20(38)34-18(28(46)47)9-12-22(40)41/h1-2,4-5,13,17-19H,3,6-12H2,(H,33,39)(H,34,38)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,48,49)(H4,31,32,36,37,43)/t17-,18-,19-/m0/s1/f/h32-36,40,44,46,48H,31H2 > C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O > C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O $$$$ SDF file of DB02224 (2s,3s)-Trans-Dihydroquercetin 22 24 0 0 0 0 999 V2000 1.0392 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3248 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3897 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 3 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 15 22 4 0 0 0 0 M END > DB02224 > (2s,3s)-Trans-Dihydroquercetin > C15H12O7 > 304.2516 > 304.0583 > (2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one > InChI=1/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m1/s1 > C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O > C1=CC(=C(C=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O $$$$ SDF file of DB02225 1,2-Di-N-Pentanoyl-Sn-Glycero-3-Dithiophosphocholine 28 27 0 0 0 0 999 V2000 4.8692 1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4873 1.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8954 1.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 0.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -0.2227 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6582 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -0.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -0.3696 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.2569 -1.1656 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 -1.8230 0.4263 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 -0.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0521 1.6599 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.8499 1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2622 2.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -1.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 -0.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3539 -2.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 -2.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M CHG 2 13 -1 18 1 M END > DB02225 > 1,2-Di-N-Pentanoyl-Sn-Glycero-3-Dithiophosphocholine > C18H36NO6PS2 > 457.5853 > 457.1722 > 2-[[(2R)-2,3-di(pentanoyloxy)propoxy]-sulfidophosphinothioyl]oxyethyl-trimethylazanium > InChI=1/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3/t16-/m1/s1 > CCCCC(=O)OCC(COP(=S)(OCC[N+](C)(C)C)[S-])OC(=O)CCCC > CCCCC(=O)OC[C@H](COP(=S)(OCC[N+](C)(C)C)[S-])OC(=O)CCCC $$$$ SDF file of DB02226 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium 50 57 0 0 0 0 999 V2000 5.9263 1.0280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 2.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 2.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 2.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 2.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 3.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 3.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 3.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 3.9155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 2.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 2.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 1.4405 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6395 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 0.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 -1.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 -2.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -2.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -2.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8096 -2.9620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 -2.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9657 -2.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 -2.0359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1217 -1.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 -0.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8163 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 -0.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7928 0.2252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2778 -0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0982 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5832 -1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2476 -1.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4271 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9422 -1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 -3.6765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -3.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 0.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 -1.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 -0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 26 39 4 0 0 0 0 34 39 4 0 0 0 0 22 40 4 0 0 0 0 40 41 4 0 0 0 0 20 41 4 0 0 0 0 13 42 4 0 0 0 0 42 43 1 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 43 48 4 0 0 0 0 42 49 4 0 0 0 0 5 49 4 0 0 0 0 49 50 4 0 0 0 0 2 50 4 0 0 0 0 M CHG 1 13 1 M END > DB02226 > 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium > C42H45N8+ > 661.8603 > 661.3767 > 6-phenyl-5-[6-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine > InChI=1/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1/fC42H45N8/h44-45H/q+1 > C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCN4C=C(N=N4)CCCCCC[N+]5=C6C=C(C=CC6=C7C=CC(=CC7=C5C8=CC=CC=C8)N)N > C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCN4C=C(N=N4)CCCCCC[N+]5=C6C=C(C=CC6=C7C=CC(=CC7=C5C8=CC=CC=C8)N)N $$$$ SDF file of DB02227 4,5-Dihydroxy-Tetrahydro-Pyran-2-Carboxylic Acid 11 11 0 0 0 0 999 V2000 0.1299 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -1.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.5250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5846 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.7125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB02227 > 4,5-Dihydroxy-Tetrahydro-Pyran-2-Carboxylic Acid > C6H10O5 > 162.1406 > 162.0528 > (2S,4S,5S)-4,5-dihydroxyoxane-2-carboxylic acid > InChI=1/C6H10O5/c7-3-1-5(6(9)10)11-2-4(3)8/h3-5,7-8H,1-2H2,(H,9,10)/t3-,4-,5-/m0/s1/f/h9H > C1C(C(COC1C(=O)O)O)O > C1[C@@H]([C@H](CO[C@@H]1C(=O)O)O)O $$$$ SDF file of DB02228 2-Fluoro-2-Deoxy-Beta-D-Galactopyranose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB02228 > 2-Fluoro-2-Deoxy-Beta-D-Galactopyranose > C6H10FO5- > 181.139 > 181.0512 > (3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate > InChI=1/C6H10FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-10H,1H2/q-1/t2-,3-,4+,5-,6?/m1/s1 > C(C1C(C(C(C(O1)[O-])F)O)O)O > C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)[O-])F)O)O)O $$$$ SDF file of DB02229 5'-O-[(L-Methionyl)-Sulphamoyl]Adenosine 31 33 0 0 0 0 999 V2000 4.1045 -5.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 -4.5331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 -3.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 -2.4072 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6958 -2.0716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 -1.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -2.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 -1.1018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 -0.6169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1784 0.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -1.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -0.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 0.0174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3951 0.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 1.0974 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6646 0.4299 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4896 0.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 -0.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4347 -1.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 1.8820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 2.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 3.2169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 2.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9338 3.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9338 4.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6482 2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6482 2.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9338 1.7244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 2.1369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 22 31 1 0 0 0 0 25 31 1 0 0 0 0 M END > DB02229 > 5'-O-[(L-Methionyl)-Sulphamoyl]Adenosine > C15H23N7O7S2 > 477.5158 > 477.11 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate > InChI=1/C15H23N7O7S2/c1-30-3-2-7(16)14(25)21-31(26,27)28-4-8-10(23)11(24)15(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,15,23-24H,2-4,16H2,1H3,(H,21,25)(H2,17,18,19)/t7-,8+,10+,11+,15+/m0/s1/f/h21H,17H2 > CSCCC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)N > CSCC[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O)N $$$$ SDF file of DB02230 Immucillin-G 20 22 0 0 0 0 999 V2000 2.5295 -0.2413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 -0.2413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -1.7337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 -1.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 -1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 -2.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -1.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 0.3858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1686 1.0532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 1.7206 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3985 2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 2.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4381 1.4657 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1055 1.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4381 0.6407 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1055 0.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > DB02230 > Immucillin-G > C11H15N5O4 > 281.2679 > 281.1124 > 2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[2,3-e]pyrimidin-4-one > InChI=1/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1/f/h15H,12H2 > C1=C(C2=C(N1)C(=O)N=C(N2)N)C3C(C(C(N3)CO)O)O > C1=C(C2=C(N1)C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O $$$$ SDF file of DB02232 1,2-Dihydroxybenzene 8 8 0 0 0 0 999 V2000 0.1786 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 M END > DB02232 > 1,2-Dihydroxybenzene > C6H6O2 > 110.1106 > 110.0368 > benzene-1,2-diol > InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H > C1=CC=C(C(=C1)O)O > C1=CC=C(C(=C1)O)O $$$$ SDF file of DB02233 6-Hydroxy-D-Norleucine 10 9 0 0 0 0 999 V2000 -0.8680 -0.9632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -0.1409 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0543 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 0.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 1.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 -0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02233 > 6-Hydroxy-D-Norleucine > C6H13NO3 > 147.1723 > 147.0895 > (2R)-2-amino-6-hydroxyhexanoic acid > InChI=1/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m1/s1/f/h9H > C(CCO)CC(C(=O)O)N > C(CCO)C[C@H](C(=O)O)N $$$$ SDF file of DB02234 Ethylisothiourea 6 5 0 0 0 0 999 V2000 1.5480 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB02234 > Ethylisothiourea > C3H8N2S > 104.174 > 104.0408 > ethylsulfanylmethanimidamide > InChI=1/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)/f/h4H,5H2/b4-3- > CCSC(=N)N > CCSC(=N)N $$$$ SDF file of DB02235 Methionine Sulfoxide 10 9 0 0 0 0 999 V2000 1.5004 0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.1237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.2888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6430 -1.1137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02235 > Methionine Sulfoxide > C5H11NO3S > 165.2107 > 165.046 > 2-amino-4-methylsulfinylbutanoic acid > InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H > CS(=O)CCC(C(=O)O)N > CS(=O)CCC(C(=O)O)N $$$$ SDF file of DB02236 Glycinamide Ribonucleotide 18 18 0 0 0 0 999 V2000 1.6772 2.7867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5574 1.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 0.6051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -0.0008 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2276 0.0961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 -0.6532 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9268 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -0.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 -0.3551 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 -1.1643 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4411 0.4540 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0891 -0.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 -1.2131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3913 -2.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.8099 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9572 -1.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 M CHG 2 12 -1 13 -1 M END > DB02236 > Glycinamide Ribonucleotide > C7H15N2O8P > 286.1764 > 286.0566 > [(2R,3S,4R)-5-[(2-aminoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7?/m1/s1/f/h9,13-14H > C(C1C(C(C(O1)NC(=O)CN)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@H](C(O1)NC(=O)CN)O)O)OP(=O)(O)O $$$$ SDF file of DB02237 Maltotetraose 45 48 0 0 0 0 999 V2000 -1.7624 -0.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 1.0316 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7624 1.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 2.2691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0479 2.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 2.2691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3334 1.4441 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0479 1.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 1.0316 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3811 0.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 1.4441 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0955 2.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 2.6816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3811 3.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 3.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 1.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 0.2066 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0955 -0.2059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6830 0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 -1.0309 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3811 -1.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -1.4434 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5245 -1.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -0.2059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2389 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 -0.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -2.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 -2.6809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3811 -2.2684 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7936 -1.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -2.6809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0479 -2.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -3.5059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0479 -3.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -3.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 -3.5059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8100 -3.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -4.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 2.6816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4768 3.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 2.2691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9058 2.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 1.4441 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9058 1.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 29 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 5 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 3 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > DB02237 > Maltotetraose > C24H42O21 > 666.5777 > 666.2219 > (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1 > C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O $$$$ SDF file of DB02238 4-(Methylsulfanyl)-2-Oxobutanoic Acid 9 8 0 0 0 0 999 V2000 2.3816 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.2292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB02238 > 4-(Methylsulfanyl)-2-Oxobutanoic Acid > C5H8O3S > 148.1802 > 148.0194 > 4-methylsulfanyl-2-oxobutanoic acid > InChI=1/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H > CSCCC(=O)C(=O)O > CSCCC(=O)C(=O)O $$$$ SDF file of DB02239 Laevulinic Acid 8 7 0 0 0 0 999 V2000 0.9463 1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB02239 > Laevulinic Acid > C5H8O3 > 116.1152 > 116.0473 > 4-oxopentanoic acid > InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H > CC(=O)CCC(=O)O > CC(=O)CCC(=O)O $$$$ SDF file of DB02240 N-{(1s)-4-[Bis(2-Chloroethyl)Amino]-1-Methylbutyl}-N-(6-Chloro-2-Methoxy-9-Acridinyl)Amine 30 32 0 0 0 0 999 V2000 4.3345 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 0.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 2.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 2.5300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -0.3575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6668 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -2.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 -2.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 -2.4200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -3.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -4.8950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 8 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 15 29 1 0 0 0 0 6 29 4 0 0 0 0 29 30 4 0 0 0 0 3 30 4 0 0 0 0 M END > DB02240 > N-{(1s)-4-[Bis(2-Chloroethyl)Amino]-1-Methylbutyl}-N-(6-Chloro-2-Methoxy-9-Acridinyl)Amine > C23H29Cl2N3O > 434.4019 > 433.1688 > (4S)-N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpentane-1,4-diamine > InChI=1/C23H29Cl2N3O/c1-4-28(13-11-24)12-5-6-16(2)26-23-19-9-7-17(25)14-22(19)27-21-10-8-18(29-3)15-20(21)23/h7-10,14-16H,4-6,11-13H2,1-3H3,(H,26,27)/t16-/m0/s1/f/h26H > CCN(CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC)CCCl > CCN(CCC[C@H](C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC)CCCl $$$$ SDF file of DB02241 8-Benzyl-2-Hydroperoxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One 34 38 0 0 0 0 999 V2000 2.3869 0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 -0.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 -0.4080 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2040 -0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8092 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 -0.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 1.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 0.2594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1463 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1463 -0.8205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 0.0045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4261 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4261 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 -2.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 -2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 -1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 -1.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 16 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 31 32 4 0 0 0 0 26 32 4 0 0 0 0 14 33 1 0 0 0 0 3 33 1 0 0 0 0 33 34 2 0 0 0 0 M END > DB02241 > 8-Benzyl-2-Hydroperoxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One > C26H21N3O5 > 455.462 > 455.1481 > (2S)-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)imidazo[3,2-a]pyrazin-3-one > InChI=1/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1 > C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(C3=O)(CC4=CC=C(C=C4)O)OO)C5=CC=C(C=C5)O > C1=CC=C(C=C1)CC2=NC(=CN3C2=N[C@@](C3=O)(CC4=CC=C(C=C4)O)OO)C5=CC=C(C=C5)O $$$$ SDF file of DB02242 Cyclohexane Propionic Acid 11 11 0 0 0 0 999 V2000 -0.2598 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4547 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 M END > DB02242 > Cyclohexane Propionic Acid > C9H16O2 > 156.2221 > 156.115 > 3-cyclohexylpropanoic acid > InChI=1/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)/f/h10H > C1CCC(CC1)CCC(=O)O > C1CCC(CC1)CCC(=O)O $$$$ SDF file of DB02243 4-Morpholin-4-Yl-Piperidine-1-Carboxylic Acid [1-(3-Benzenesulfonyl-1-Propyl-Allylcarbamoyl)-2-Phenylethyl]-Amide 41 44 0 0 0 0 999 V2000 0.6025 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 -1.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8264 -0.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 -0.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 0.2542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8264 0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 0.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 2.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 1.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 2.7292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0315 3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 3.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1749 2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 3.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1749 4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 -2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 -3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 -3.4583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 -4.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -2.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 -3.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6843 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -3.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -4.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6843 -5.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 -4.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 4 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 36 41 4 0 0 0 0 M END > DB02243 > 4-Morpholin-4-Yl-Piperidine-1-Carboxylic Acid [1-(3-Benzenesulfonyl-1-Propyl-Allylcarbamoyl)-2-Phenylethyl]-Amide > C31H42N4O5S > 582.754 > 582.2876 > 4-morpholin-4-yl-N-[(2S)-1-oxo-3-phenyl-1-[[(Z,3S)-1-phenylsulfonylhex-1-en-3-yl]amino]propan-2-yl]piperidine-1-carboxamide > InChI=1/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/b23-16+/t26-,29-/m0/s1/f/h32-33H > CCCC(C=CS(=O)(=O)C1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)N3CCC(CC3)N4CCOCC4 > CCC[C@@H](\C=C/S(=O)(=O)C1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)N3CCC(CC3)N4CCOCC4 $$$$ SDF file of DB02245 7-Deazaguanine 11 12 0 0 0 0 999 V2000 -1.7520 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 -0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 M END > DB02245 > 7-Deazaguanine > C12H15N5O3 > 277.2792 > 277.1175 > 2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxy-1-cyclopent-2-enyl]amino]methyl]-1,7-dihydropyrrolo[3,2-e]pyrimidin-4-one > InChI=1/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1/f/h15-16H,13H2 > C1=CC(C(C1NCC2=CNC3=C2C(=O)N=C(N3)N)O)O > C1=C[C@@H]([C@@H]([C@H]1NCC2=CNC3=C2C(=O)N=C(N3)N)O)O $$$$ SDF file of DB02247 Hydrolyzed Cephalothin 23 24 0 0 0 0 999 V2000 -0.9506 -3.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 -2.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 -2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 -1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 -0.8732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9927 -1.0448 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 -1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 -0.0886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4828 0.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 1.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 2.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 2.9618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 3.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 3.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1311 0.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -0.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 -3.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 -2.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 13 17 4 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END > DB02247 > Hydrolyzed Cephalothin > C14H14N2O5S2 > 354.4014 > 354.0344 > 2-[(1R)-2-hydroxy-2-oxo-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-5-methylidene-4H-1,3-thiazine-4-carboxylic acid > InChI=1/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,10-11H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/t10u,11-/m0/s1/f/h15,18,20H > C=C1CSC(=NC1C(=O)O)C(C(=O)O)NC(=O)CC2=CC=CS2 > C=C1CSC(=NC1C(=O)O)[C@@H](C(=O)O)NC(=O)CC2=CC=CS2 $$$$ SDF file of DB02248 3-Methyl-5-Sulfo-Pyrrolidine-2-Carboxylic Acid 13 13 0 0 0 0 999 V2000 1.3370 1.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 0.5879 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1150 0.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 0.1754 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1150 -0.4921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 -0.2371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3370 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 -0.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 -1.5425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 0.1754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 -0.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 1.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 0.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 M END > DB02248 > 3-Methyl-5-Sulfo-Pyrrolidine-2-Carboxylic Acid > C6H10NO5S- > 208.2123 > 208.028 > (2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylate > InChI=1/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/p-1/t3-,4+,5-/m1/s1/fC6H10NO5S/h10H/q-1 > CC1CC(NC1C(=O)[O-])S(=O)(=O)O > C[C@@H]1C[C@@H](N[C@H]1C(=O)[O-])S(=O)(=O)O $$$$ SDF file of DB02249 2-Ethoxyethanol 6 5 0 0 0 0 999 V2000 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > DB02249 > 2-Ethoxyethanol > C4H10O2 > 90.121 > 90.0681 > 2-ethoxyethanol > InChI=1/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3 > CCOCCO > CCOCCO $$$$ SDF file of DB02250 Cu-Bicyclam 38 46 0 0 0 0 999 V2000 -0.1064 3.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 3.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4794 3.3593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 3.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 3.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 2.3570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 0.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 1.2270 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 -1.7631 1.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 1.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 2.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 2.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4794 2.3944 0.0000 Cu 0 0 3 0 0 0 0 0 0 0 0 0 -0.2954 1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 1.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 0.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 -0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 -1.3720 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 0.1421 -1.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 -2.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 -2.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -2.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 -3.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -3.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 -2.6502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -3.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 -3.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 -3.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 -2.5756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -1.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 -1.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 -2.3146 0.0000 Cu 0 0 3 0 0 0 0 0 0 0 0 0 1.4887 0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 1.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 13 15 1 0 0 0 0 3 15 1 0 0 0 0 6 15 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 22 35 1 0 0 0 0 33 36 1 0 0 0 0 22 36 1 0 0 0 0 26 36 1 0 0 0 0 29 36 1 0 0 0 0 20 37 4 0 0 0 0 37 38 4 0 0 0 0 17 38 4 0 0 0 0 M CHG 2 10 1 22 1 M END > DB02250 > Cu-Bicyclam > C10H20CuN4-4 > 259.8386 > 259.0984 > copper; 1,4,8,11-tetrazanidacyclotetradecane > InChI=1/C10H20N4.Cu/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h1-10H2;/q-4; > C1C[N-]CC[N-]CCC[N-]CC[N-]C1.[Cu] > C1C[N-]CC[N-]CCC[N-]CC[N-]C1.[Cu] $$$$ SDF file of DB02251 O-Succinylbenzoate 16 16 0 0 0 0 999 V2000 2.0988 -1.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 -1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 -2.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -1.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 -0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 -0.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 1.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 1.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 -0.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 0.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB02251 > O-Succinylbenzoate > C11H10O5 > 222.1941 > 222.0528 > 2-(4-hydroxy-4-oxobutanoyl)benzoic acid > InChI=1/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/f/h13,15H > C1=CC=C(C(=C1)C(=O)CCC(=O)O)C(=O)O > C1=CC=C(C(=C1)C(=O)CCC(=O)O)C(=O)O $$$$ SDF file of DB02252 Iodophenyl 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 M END > DB02252 > Iodophenyl > C6H5I > 204.0084 > 203.9436 > iodobenzene > InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H > C1=CC=C(C=C1)I > C1=CC=C(C=C1)I $$$$ SDF file of DB02253 (1r)-4-[(1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl]-3,5,5-Trimethylcyclohex-3-En-1-Ol 74 74 0 1 0 0 0 0 0999 V2000 3.8660 -6.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 6.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8660 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5263 6.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -5.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -5.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -6.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -5.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -5.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -3.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -3.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -3.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -7.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -0.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 1.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 2.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2573 3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9703 2.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3503 1.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1233 4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3142 6.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9157 5.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0823 4.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9292 4.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7023 5.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 7.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 1 0 0 0 1 48 1 0 0 0 0 2 31 1 0 0 0 0 2 74 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 7 1 0 0 0 0 5 35 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 13 2 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 2 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 23 2 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 24 25 2 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 30 2 0 0 0 0 26 63 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 M END > DB02253 > (1r)-4-[(1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl]-3,5,5-Trimethylcyclohex-3-En-1-Ol > C30H42O2 > 434.6533 > 434.3185 > (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol > InChI=1/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1 > CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CO)C)C > CC1=C(C(C[C@@H](C1)O)(C)C)\C=C\C(=C\C=C\C(=C/C=C/C=C(/C)\C=C\C=C(/C)\CO)\C)\C $$$$ SDF file of DB02254 Trifluoro-thiamin phosphate 25 26 0 0 0 0 999 V2000 0.0135 -2.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 -0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 -1.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 -1.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 -1.2813 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5597 -0.5276 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2308 -2.0350 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6489 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 -0.1576 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 0.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -0.5701 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0415 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 0.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 1.5733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 0.8589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 -0.5701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 2.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 1.8753 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 2.7003 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 3.0023 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 3 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 2 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M CHG 3 8 -1 9 -1 13 1 M END > DB02254 > Trifluoro-thiamin phosphate > C12H13F3N4O4PS- > 397.29 > 397.0347 > 2-[3-[[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphate > InChI=1/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1/fC12H13F3N4O4PS/h16H2/q-1 > CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C(F)(F)F)CCOP(=O)([O-])[O-] > CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C(F)(F)F)CCOP(=O)([O-])[O-] $$$$ SDF file of DB02255 GM6001 28 29 0 0 0 0 999 V2000 0.6622 2.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 1.7982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 0.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1869 0.4005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9939 0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 1.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 2.6915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0334 2.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 2.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 2.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 1.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0334 1.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -0.3841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 0.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 -1.3403 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5779 -1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 -2.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -2.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 -3.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 -1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 -2.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9988 -2.4679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 -3.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 7 15 4 0 0 0 0 10 15 4 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > DB02255 > GM6001 > C20H28N4O4 > 388.4607 > 388.2111 > (2R)-N'-hydroxy-N-[(2S)-3-(5H-indol-3-yl)-1-methylamino-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide > InChI=1/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h5-7,11-13,17,28H,4,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1/f/h21,23-24H > CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CN=C2C1=CCC=C2)C(=O)NC > CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CN=C2C1=CCC=C2)C(=O)NC $$$$ SDF file of DB02256 2'-Deoxyuridine 16 17 0 0 0 0 999 V2000 -0.7404 -2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 -2.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -1.2413 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2529 -0.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 -0.1614 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0375 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 -0.5739 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3474 -0.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 0.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 1.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 1.6289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 1.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > DB02256 > 2'-Deoxyuridine > C9H12N2O5 > 228.202 > 228.0746 > 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione > InChI=1/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1/f/h10H > C1C(C(OC1N2C=CC(=O)NC2=O)CO)O > C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O $$$$ SDF file of DB02257 N-Bromoacetyl-Aminoethyl Phosphate 12 11 0 0 0 0 999 V2000 1.9327 0.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 -0.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 -0.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 -1.0180 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 -0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 0.0392 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 -0.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 0.7851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -0.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 M END > DB02257 > N-Bromoacetyl-Aminoethyl Phosphate > C4H10NO5P > 183.0997 > 183.0297 > 2-acetamidoethyl dihydrogen phosphate > InChI=1/C4H10NO5P/c1-4(6)5-2-3-10-11(7,8)9/h2-3H2,1H3,(H,5,6)(H2,7,8,9)/f/h5,7-8H > CC(=O)NCCOP(=O)(O)O > CC(=O)NCCOP(=O)(O)O $$$$ SDF file of DB02258 SR11254 30 33 0 0 0 0 999 V2000 2.2443 -3.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -2.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -3.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 -0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -2.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -1.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -2.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 2.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 3.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 4.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 4.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 2 14 1 0 0 0 0 9 14 4 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 4 0 0 0 0 18 27 4 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END > DB02258 > SR11254 > C26H27NO3 > 401.4975 > 401.1991 > 6-[(1Z)-(hydroxyimino)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid > InChI=1/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/b27-23-/f/h28H > CC1(C)CCC(C)(C)C2=C1C=CC(=C2)C(=NO)C3=CC4=C(C=C3)C=C(C=C4)C(O)=O > CC1(C)CCC(C)(C)C2=C1C=CC(=C2)C(=N/O)\C3=CC4=C(C=C3)C=C(C=C4)C(O)=O $$$$ SDF file of DB02259 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid (4-Sulfamoyl-Phenyl)-Amide 36 39 0 0 0 0 999 V2000 3.4686 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 0.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 0.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 0.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -1.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -2.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 -2.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -2.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -2.6434 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 -3.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -4.2126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -3.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 -4.5557 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 -3.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 0.5168 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 -0.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 1.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 0.9293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 1.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 2.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 3.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 2.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 4.2293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 4.2293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 4.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 5.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 3 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 14 22 4 0 0 0 0 7 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 2 0 0 0 0 M END > DB02259 > 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid (4-Sulfamoyl-Phenyl)-Amide > C23H18Br2N2O7S2 > 658.3362 > 655.8922 > 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide > InChI=1/C23H18Br2N2O7S2/c1-2-19-21(22(28)12-9-17(24)23(29)18(25)10-12)16-8-7-15(11-20(16)34-19)36(32,33)27-13-3-5-14(6-4-13)35(26,30)31/h3-11,27,29H,2H2,1H3,(H2,26,30,31)/f/h26H2 > CCC1=C(C2=C(O1)C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)S(=O)(=O)N)C(=O)C4=CC(=C(C(=C4)Br)O)Br > CCC1=C(C2=C(O1)C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)S(=O)(=O)N)C(=O)C4=CC(=C(C(=C4)Br)O)Br $$$$ SDF file of DB02260 4-Oxosebacic Acid 15 14 0 0 0 0 999 V2000 3.2316 1.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 -0.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8479 0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 -0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 0.9087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0817 -1.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8600 -0.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB02260 > 4-Oxosebacic Acid > C10H18O4 > 202.2475 > 202.1205 > decanedioic acid > InChI=1/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)/f/h11,13H > C(CCCCC(=O)O)CCCC(=O)O > C(CCCCC(=O)O)CCCC(=O)O $$$$ SDF file of DB02261 Platelet Activating Factor 35 34 0 0 0 0 999 V2000 10.5946 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8801 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1656 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4512 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7367 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8788 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0209 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 0.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5514 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 0.1061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9804 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6948 0.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 -0.3064 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.9968 -1.0209 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.8218 0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1238 -0.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8382 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5527 -0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2672 -0.3064 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.6797 -1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8547 0.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9817 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 0.9311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 1.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6948 0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 2.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 19 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 M CHG 2 23 -1 28 1 M END > DB02261 > Platelet Activating Factor > C26H54NO7P > 523.6832 > 523.3638 > [(2R)-2-acetyloxy-3-hexadecoxypropyl] 2-trimethylazaniumylethyl phosphate > InChI=1/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1 > CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C > CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C $$$$ SDF file of DB02262 Orotic Acid 11 11 0 0 0 0 999 V2000 -0.7145 -1.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 11 1 0 0 0 0 M END > DB02262 > Orotic Acid > C5H4N2O4 > 156.0963 > 156.0171 > 2,6-dioxo-3H-pyrimidine-4-carboxylic acid > InChI=1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H > C1=C(NC(=O)NC1=O)C(=O)O > C1=C(NC(=O)NC1=O)C(=O)O $$$$ SDF file of DB02263 Glyceraldehyde-3-Phosphate 10 9 0 0 0 0 999 V2000 1.1070 0.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.0270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1715 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 0.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 0.0270 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 -0.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > DB02263 > Glyceraldehyde-3-Phosphate > C3H7O6P > 170.0578 > 169.998 > (2-hydroxy-3-oxopropyl) dihydrogen phosphate > InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/f/h6-7H > C(C(C=O)O)OP(=O)(O)O > C(C(C=O)O)OP(=O)(O)O $$$$ SDF file of DB02264 O2-Sulfo-Glucuronic Acid 17 17 0 0 0 0 999 V2000 0.4203 -1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 -0.9221 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1347 -0.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1347 0.3154 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4203 0.7279 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4203 1.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 0.3154 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0087 0.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -0.5096 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0087 -0.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -0.5096 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 -1.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 0.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 -0.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 1.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 0.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB02264 > O2-Sulfo-Glucuronic Acid > C6H10O10S > 274.2026 > 273.9995 > (2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxyoxane-2-carboxylic acid > InChI=1/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1/f/h9,12H > C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O > [C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O $$$$ SDF file of DB02265 Ethyl-Trimethyl-Silane 6 5 0 0 0 0 999 V2000 1.1693 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -0.0450 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > DB02265 > Ethyl-Trimethyl-Silane > C5H14Si > 102.2502 > 102.0865 > ethyl-trimethylsilane > InChI=1/C5H14Si/c1-5-6(2,3)4/h5H2,1-4H3 > CC[Si](C)(C)C > CC[Si](C)(C)C $$$$ SDF file of DB02266 Flufenamic Acid 20 21 0 0 0 0 999 V2000 1.1074 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 -1.0238 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 0.4051 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1794 -0.7219 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > DB02266 > Flufenamic Acid > C14H10F3NO2 > 281.2299 > 281.0664 > 2-[[3-(trifluoromethyl)phenyl]amino]benzoic acid > InChI=1/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/f/h19H > C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F > C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F $$$$ SDF file of DB02267 Argininosuccinate 20 19 0 0 0 0 999 V2000 3.0722 1.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 0.4950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3578 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.7425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 0.0825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6435 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 -0.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6435 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 -0.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5012 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > DB02267 > Argininosuccinate > C10H18N4O6 > 290.2731 > 290.1226 > 2-[[N'-[(4S)-4-amino-5-hydroxy-5-oxopentyl]carbamimidoyl]amino]butanedioic acid > InChI=1/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6u/m0/s1/f/h14-15,17,19H,12H2/b13-10+ > C(CC(C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O > C(C[C@@H](C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O $$$$ SDF file of DB02268 4-(Acetylamino)-3-Amino Benzoic Acid 14 14 0 0 0 0 999 V2000 1.3269 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -0.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB02268 > 4-(Acetylamino)-3-Amino Benzoic Acid > C9H10N2O3 > 194.1873 > 194.0691 > 4-acetamido-3-aminobenzoic acid > InChI=1/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)(H,13,14)/f/h11,13H > CC(=O)NC1=C(C=C(C=C1)C(=O)O)N > CC(=O)NC1=C(C=C(C=C1)C(=O)O)N $$$$ SDF file of DB02269 [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium 41 45 0 0 0 0 999 V2000 3.5164 3.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 3.2100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9453 2.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6434 3.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 2.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 2.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5809 1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5809 0.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 0.3521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3434 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 -1.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 0.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 0.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 0.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3235 2.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0380 2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0380 1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3235 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 -0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 -1.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 -0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -1.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2636 -2.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 -2.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -3.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 -3.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 -3.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 -4.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 -4.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8578 -5.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 17 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 15 28 4 0 0 0 0 28 29 4 0 0 0 0 13 29 4 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 8 40 4 0 0 0 0 40 41 4 0 0 0 0 5 41 4 0 0 0 0 M CHG 1 2 1 M END > DB02269 > [4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium > C34H37N5O2+2 > 547.6899 > 547.2947 > [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-(phenylmethoxy)2H-indol-1-ium-2-carbonyl]amino]methyl]phenyl]-trimethylazanium > InChI=1/C34H36N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20,32H,21-23H2,1-3H3,(H3-,35,36,37,40)/q+1/p+1/fC34H37N5O2/h35,37H,36H2/q+2/b35-33- > C[N+](C)(C)C1=CC=C(C=C1)CNC(=O)C2C=C3C=C(C=CC3=[N+]2CC4=CC=CC(=C4)C(=N)N)OCC5=CC=CC=C5 > C[N+](C)(C)C1=CC=C(C=C1)CNC(=O)C2C=C3C=C(C=CC3=[N+]2CC4=CC=CC(=C4)C(=N)N)OCC5=CC=CC=C5 $$$$ SDF file of DB02270 Dimethylallyl S-Thiolodiphosphate 14 13 0 0 0 0 999 V2000 1.9131 1.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -0.7851 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 -0.6120 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7263 -1.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 0.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -0.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 0.3462 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 0.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 1.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > DB02270 > Dimethylallyl S-Thiolodiphosphate > C5H14O6P2S > 264.1736 > 263.9986 > 3-methylbutylsulfanyl-phosphonooxyphosphinic acid > InChI=1/C5H14O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H > CC(C)CCSP(=O)(O)OP(=O)(O)O > CC(C)CCSP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB02271 S-(2-Oxo)Pentadecylcoa 64 66 0 0 0 0 999 V2000 -6.9027 -13.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8164 -12.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0628 -12.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9765 -11.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2228 -11.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1366 -10.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 -10.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 -9.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -8.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 -8.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 -7.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 -7.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 -6.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -5.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 -5.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 -5.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -4.7014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 -4.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 -3.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 -3.2098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 -2.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 -1.9044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 -2.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 -0.8977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 0.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 0.2583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8437 -0.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 0.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 2.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 3.0553 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.0091 2.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 3.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2749 3.8758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 4.3607 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.0924 5.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 4.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 4.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 4.9950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5189 5.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 6.0749 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2494 5.4075 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5756 5.4075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 4.7401 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4793 3.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 3.7839 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 2.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 4.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 3.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 6.8596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 7.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 8.1944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 7.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 8.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 9.1770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 7.9395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 7.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 6.7020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 7.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 44 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 2 0 0 0 0 46 55 1 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 59 60 1 0 0 0 0 59 61 4 0 0 0 0 61 62 4 0 0 0 0 62 63 4 0 0 0 0 63 64 4 0 0 0 0 55 64 4 0 0 0 0 58 64 4 0 0 0 0 M END > DB02271 > S-(2-Oxo)Pentadecylcoa > C36H64N7O17P3S > 991.9163 > 991.3292 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [hydroxy-[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(2-oxopentadecylsulfanyl)ethylamino]propyl]amino]butoxy]phosphoryl] hydrogen phosphate > InChI=1/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t26-,29-,30-,31-,35-/m1/s1/f/h38-39,49-50,52,54H,37H2 > CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O > CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O $$$$ SDF file of DB02272 Porphobilinogen 16 16 0 0 0 0 999 V2000 2.7387 0.9650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 0.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 1.2707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 -0.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 0.6616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 -1.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 -1.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 -2.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 4 0 0 0 0 3 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB02272 > Porphobilinogen > C10H14N2O4 > 226.2292 > 226.0954 > 3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid > InChI=1/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/f/h13,15H > C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O > C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O $$$$ SDF file of DB02273 2,6-Dimethyl-7-Octen-2-Ol 11 10 0 0 0 0 999 V2000 1.2268 0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 0.1068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6165 -0.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 -0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 -0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 0.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 0.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 -0.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > DB02273 > 2,6-Dimethyl-7-Octen-2-Ol > C10H20O > 156.2652 > 156.1514 > 2,6-dimethyloct-7-en-2-ol > InChI=1/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3 > CC(CCCC(C)(C)O)C=C > CC(CCCC(C)(C)O)C=C $$$$ SDF file of DB02274 7-Keto-8-Aminopelargonic Acid 13 12 0 0 0 0 999 V2000 -2.2873 -1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 -0.4363 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0795 -0.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 0.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 0.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2275 0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 -0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 -0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6245 0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 1.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 -0.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB02274 > 7-Keto-8-Aminopelargonic Acid > C9H17NO3 > 187.2362 > 187.1208 > (8S)-8-amino-7-oxononanoic acid > InChI=1/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1/f/h12H > CC(C(=O)CCCCCC(=O)O)N > C[C@@H](C(=O)CCCCCC(=O)O)N $$$$ SDF file of DB02275 [2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde 19 20 0 0 0 0 999 V2000 -0.7012 -2.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 -1.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -0.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 0.3507 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4538 0.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 0.5001 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2937 -0.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 -0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 -0.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 0.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 1.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 -0.0618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5457 0.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > DB02275 > [2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde > C13H15N3O3 > 261.2765 > 261.1113 > 2-[2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde > InChI=1/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2 > NCC1=NC(CC2C=CC(=O)C=C2)C(=O)N1CC=O > NCC1=N[C@@H](CC2C=CC(=O)C=C2)C(=O)N1CC=O $$$$ SDF file of DB02276 (S)-2-(Phosphonoxy)Caproyl-L-Leucyl-P-Nitroanilide 30 30 0 0 0 0 999 V2000 3.8105 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -1.9800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9526 -2.8050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -3.2175 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -2.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 -3.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -3.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.7425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.3300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1908 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.9075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 3.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 4.2075 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9053 4.6200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4763 4.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M CHG 2 28 1 29 -1 M END > DB02276 > (S)-2-(Phosphonoxy)Caproyl-L-Leucyl-P-Nitroanilide > C18H29N3O8P+ > 446.4119 > 446.1692 > trihydroxy-[(2S)-1-[[(2S)-4-methyl-1-[(4-nitrophenyl)amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]oxyphosphanium > InChI=1/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16,26-28H,4-6,11H2,1-3H3,(H-,19,20,22,23)/p+1/t15-,16-/m0/s1/fC18H29N3O8P/h19-20H/q+1 > CCCCC(C(=O)NC(CC(C)C)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])O[P+](O)(O)O > CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])O[P+](O)(O)O $$$$ SDF file of DB02277 1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea 21 22 0 0 0 0 999 V2000 0.8887 -2.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 -1.7109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -1.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 -0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 -1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 -1.0435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 0.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -0.3290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 1.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 1.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 1.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 2.5289 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 1.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 -0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 0.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 -0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > DB02277 > 1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea > C15H19ClN4O > 306.7906 > 306.1247 > 1-(5-tert-butyl-2-methylpyrazol-3-yl)-3-(4-chlorophenyl)urea > InChI=1/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)/f/h17-18H > CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)C > CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)C $$$$ SDF file of DB02278 7,8-Dihydro-7,7-Dimethyl-6-Hydroxypterin 15 16 0 0 0 0 999 V2000 1.7557 1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 0.8275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 -0.8225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 -0.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 -0.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 -1.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -0.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 0.8275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 0.8275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 5 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > DB02278 > 7,8-Dihydro-7,7-Dimethyl-6-Hydroxypterin > C8H11N5O2 > 209.2052 > 209.0913 > 2-amino-7,7-dimethyl-5,8-dihydro-1H-pteridine-4,6-dione > InChI=1/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)/f/h10-11,13H,9H2 > CC1(C(=O)NC2=C(N1)NC(=NC2=O)N)C > CC1(C(=O)NC2=C(N1)NC(=NC2=O)N)C $$$$ SDF file of DB02279 Benzoylformic Acid 11 11 0 0 0 999 V2000 -0.1759 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1793 0.6517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8276 -0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0.4793 -0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0.4690 1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8310 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8276 -1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0.4793 -1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 1.1172 0.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0.4655 1.7759 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1759 -1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 5 10 2 0 0 0 7 11 2 0 0 0 8 11 1 0 0 0 M END > DB02279 > Benzoylformic Acid > C8H6O3 > 150.1314 > 150.0317 > 2-oxo-2-phenylacetic acid > InChI=1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/f/h10H > C1=CC=C(C=C1)C(=O)C(=O)O > C1=CC=C(C=C1)C(=O)C(=O)O $$$$ SDF file of DB02280 (R)-Mandelic Acid 11 11 0 0 0 0 999 V2000 -0.9093 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.7125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5196 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 M END > DB02280 > (R)-Mandelic Acid > C8H8O3 > 152.1473 > 152.0473 > (2R)-2-hydroxy-2-phenylacetic acid > InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1/f/h10H > C1=CC=C(C=C1)C(C(=O)O)O > C1=CC=C(C=C1)[C@H](C(=O)O)O $$$$ SDF file of DB02281 Formycin 19 21 0 0 0 0 999 V2000 -1.2603 -2.7204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -1.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 -1.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 -0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -0.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -1.7378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 -1.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 0.3817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2784 0.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 1.4616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9458 1.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6995 1.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 1.7166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2388 2.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 1.0491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8162 1.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB02281 > Formycin > C10H13N5O4 > 267.2413 > 267.0968 > (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[5,4-e]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol > InChI=1/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1/f/h14H,11H2 > C1=NC2=C(NN=C2C(=N1)N)C3C(C(C(O3)CO)O)O > C1=NC2=C(NN=C2C(=N1)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O $$$$ SDF file of DB02282 5'-Deoxy-5'-Methylthioadenosine 20 22 0 0 0 0 999 V2000 3.1986 -1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 -1.5062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -1.3568 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1100 -0.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -0.2769 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1595 -0.9443 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9845 -0.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -1.6118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0704 -2.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 0.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 1.8426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 1.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 2.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 1.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 0.3502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 11 20 4 0 0 0 0 14 20 4 0 0 0 0 M END > DB02282 > 5'-Deoxy-5'-Methylthioadenosine > C11H15N5O3S > 297.3335 > 297.0896 > (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol > InChI=1/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1/f/h12H2 > CSCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O > CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O $$$$ SDF file of DB02283 2-Phenylamino-Ethanesulfonic Acid 13 13 0 0 0 0 999 V2000 1.2369 -1.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -1.7452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 -2.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -2.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.0952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 M END > DB02283 > 2-Phenylamino-Ethanesulfonic Acid > C8H11NO3S > 201.2428 > 201.046 > 2-(phenylamino)ethanesulfonic acid > InChI=1/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)/f/h10H > C1=CC=C(C=C1)NCCS(=O)(=O)O > C1=CC=C(C=C1)NCCS(=O)(=O)O $$$$ SDF file of DB02284 1-O-Methyl-Alpha-D-Mannose 13 13 0 0 0 0 999 V2000 0.6046 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.7615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6046 -0.3490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3190 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 0.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.8885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1099 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -0.3490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB02284 > 1-O-Methyl-Alpha-D-Mannose > C7H14O6 > 194.1825 > 194.079 > (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol > InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1 > COC1C(C(C(C(O1)CO)O)O)O > CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB02285 Protoporphyrin Ix 42 46 0 0 0 0 999 V2000 0.7335 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 2.5305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 1.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 2.0563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 -1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 -1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 -0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 -0.0183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -0.4092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 2.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9742 0.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -2.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 -0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 -1.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 -2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 -3.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 1.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -1.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 -1.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -2.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 -3.1987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 -2.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 -0.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 1.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 1.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 0.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 0.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 -0.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 19 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 2 0 0 0 0 11 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 24 28 1 0 0 0 0 9 29 1 0 0 0 0 29 30 2 0 0 0 0 7 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 29 36 1 0 0 0 0 5 37 4 0 0 0 0 2 37 4 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 M END > DB02285 > Protoporphyrin Ix > C34H34N4O4 > 562.6582 > 562.258 > 3-[20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid > InChI=1/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-/f/h39,41H > CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C > CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C $$$$ SDF file of DB02286 2-Amino-3-(4-Amino-1h-Indol-3-Yl)Propanoic Acid 16 17 0 0 0 0 999 V2000 1.7935 -0.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -0.7645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4345 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 1.5265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 -0.7909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 -1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 -2.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 -1.7206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 4 13 4 0 0 0 0 7 13 4 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB02286 > 2-Amino-3-(4-Amino-1h-Indol-3-Yl)Propanoic Acid > C11H13N3O2 > 219.2398 > 219.1008 > 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid > InChI=1/C11H13N3O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,12-13H2,(H,15,16)/f/h15H > NC(CC1=CNC2=C1C(N)=CC=C2)C(O)=O > N[C@@H](CC1=CNC2=C1C(N)=CC=C2)C(O)=O $$$$ SDF file of DB02287 2-(2-Hydroxy-Phenyl)-3h-Benzoimidazole-5-Carboxamidine 19 21 0 0 0 0 999 V2000 2.7234 -1.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -0.1853 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0089 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 0.8946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.4403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 -1.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 1 0 0 0 0 M CHG 1 3 1 M END > DB02287 > 2-(2-Hydroxy-Phenyl)-3h-Benzoimidazole-5-Carboxamidine > C14H13N4O+ > 253.2792 > 253.1089 > [amino-[(2E)-2-(6-oxo-1-cyclohexa-2,4-dienylidene)-1,3-dihydrobenzimidazol-5-yl]methylidene]azanium > InChI=1/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,17-18H,(H3,15,16)/p+1/b14-9+/fC14H13N4O/h15-16H2/q+1 > C1=CC(=C2NC3=C(N2)C=C(C=C3)C(=[NH2+])N)C(=O)C=C1 > C1=C/C(=C\2/NC3=C(N2)C=C(C=C3)C(=[NH2+])N)/C(=O)C=C1 $$$$ SDF file of DB02288 CRA_9334 21 23 0 0 0 0 999 V2000 2.8632 -1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 -0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 1.4984 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 1.4984 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2132 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 -0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 0.7369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 -0.5980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 -0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 -1.5805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 -0.3430 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 2 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 4 0 0 0 0 10 18 4 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 7 -1 21 1 M END > DB02288 > CRA_9334 > C15H14BrN4O+ > 346.2019 > 345.0351 > 2-[5-(amino-azaniumylidenemethyl)-2H-benzimidazol-1-ium-2-yl]-6-bromo-4-methylphenolate > InChI=1/C15H13BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,15,21H,1H3,(H3,17,18)/p+1/fC15H14BrN4O/h21h,19H,17-18H2/q+1 > CC1=CC(=C(C(=C1)C2[NH+]=C3C=CC(=CC3=N2)C(=[NH2+])N)[O-])Br > CC1=CC(=C(C(=C1)C2[NH+]=C3C=CC(=CC3=N2)C(=[NH2+])N)[O-])Br $$$$ SDF file of DB02289 2-Aminopropanedioic Acid 8 7 0 0 0 0 999 V2000 0.0000 1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB02289 > 2-Aminopropanedioic Acid > C3H5NO4 > 119.0761 > 119.0219 > 2-aminopropanedioic acid > InChI=1/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/f/h5,7H > C(C(=O)O)(C(=O)O)N > C(C(=O)O)(C(=O)O)N $$$$ SDF file of DB02290 3-{2,6,8-Trioxo-9-[(2s,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate 29 30 0 0 0 0 999 V2000 -0.8655 -4.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -4.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -3.3245 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3753 -3.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -2.7114 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7906 -2.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 -1.9268 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0782 -1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 -1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -0.5290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 0.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 0.8058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 1.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 2.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 2.7181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 3.5028 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 3.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 3.2478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 4.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -0.6866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 -0.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > DB02290 > 3-{2,6,8-Trioxo-9-[(2s,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate > C13H21N4O11P > 440.2998 > 440.0944 > 3-[2,6,8-trioxo-9-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate > InChI=1/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9-/m0/s1/f/h14-15,25-26H > C(CN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O)COP(=O)(O)O > C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O)COP(=O)(O)O $$$$ SDF file of DB02292 6-Oxo-8,9,10,11-Tetrahydro-7h-Cyclohepta[C][1]Benzopyran-3-O-Sulfamate 21 23 0 0 0 0 999 V2000 2.2649 0.0449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 -0.6696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -1.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 -0.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -1.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -1.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 -1.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 9 20 4 0 0 0 0 20 21 4 0 0 0 0 6 21 4 0 0 0 0 M END > DB02292 > 6-Oxo-8,9,10,11-Tetrahydro-7h-Cyclohepta[C][1]Benzopyran-3-O-Sulfamate > C14H15NO5S > 309.3376 > 309.0671 > {9-oxo-8-oxatricyclo[8.5.0.0^{2,7}]pentadeca-1(10),2(7),3,5-tetraen-5-yl} sulfamate > InChI=1/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)/f/h15H2 > C1CCC2=C(CC1)C(=O)OC3=C2C=CC(=C3)OS(=O)(=O)N > C1CCC2=C(CC1)C(=O)OC3=C2C=CC(=C3)OS(=O)(=O)N $$$$ SDF file of DB02293 2,3-Di-O-Phytanly-3-Sn-Glycero-1-Phosphoryl-3'-Sn-Glycerol-1'-Phosphate 59 58 0 0 0 0 999 V2000 12.2439 2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2575 1.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9787 1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5499 0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8287 1.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1212 0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4000 1.3718 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.3864 2.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6924 0.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9712 1.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2637 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5425 1.3246 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5289 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8349 0.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 1.2775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6714 2.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5487 0.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 1.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1199 0.8061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1335 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 -0.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 -1.2679 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.2645 -1.2543 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3853 -1.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 -2.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -2.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 -3.3419 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5196 -3.7426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -3.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 -4.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -5.0152 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.2181 -5.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0665 -4.3077 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3499 -5.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 1.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 0.7590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7240 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 1.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1663 0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8875 1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5951 0.7118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.5815 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3162 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0238 0.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7450 1.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4526 0.6647 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -8.4390 -0.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1737 1.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8813 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6025 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3101 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2964 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0312 1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 23 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 M CHG 2 27 -1 37 -1 M END > DB02293 > 2,3-Di-O-Phytanly-3-Sn-Glycero-1-Phosphoryl-3'-Sn-Glycerol-1'-Phosphate > C46H94O11P2-2 > 885.1795 > 884.6271 > [(2R)-3-[[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] hydrogen phosphate > InChI=1/C46H96O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-57-59(51,52)56-34-45(47)33-55-58(48,49)50)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-47H,11-36H2,1-10H3,(H,51,52)(H2,48,49,50)/p-2/t39-,40-,41-,42-,43-,44-,45-,46+/m1/s1/fC46H94O11P2/h48H/q-2 > CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)([O-])OCC(COP(=O)(O)[O-])O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C > CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)(O)[O-])O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C $$$$ SDF file of DB02294 (5r, 6s, 7s, 8s)-5-Hydroxymethyl-6,7,8-Trihydroxy-Tetrazolo[1,5-a]Piperidine 14 15 0 0 0 0 999 V2000 -0.5117 -1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 -0.6777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9172 -0.2652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6317 -0.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 0.5598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6317 0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 0.9723 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2028 1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 0.8148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 0.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 -0.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 -0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 3 14 1 0 0 0 0 10 14 4 0 0 0 0 M END > DB02294 > (5r, 6s, 7s, 8s)-5-Hydroxymethyl-6,7,8-Trihydroxy-Tetrazolo[1,5-a]Piperidine > C6H10N4O4 > 202.168 > 202.0702 > (5R,6S,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[5,1-f]pyridine-6,7,8-triol > InChI=1/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3+,4+,5-/m1/s1 > C(C1C(C(C(C2=NN=NN12)O)O)O)O > C([C@@H]1[C@@H]([C@@H]([C@H](C2=NN=NN12)O)O)O)O $$$$ SDF file of DB02295 N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide 38 40 0 0 0 0 999 V2000 -3.1561 -2.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 -2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 -2.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -1.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 -0.9915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 -0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 0.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 -0.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 0.8803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 0.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 -0.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 0.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5959 -0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 -0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0480 -0.7316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9617 -1.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -2.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5959 0.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 1.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 1.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 -0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 -0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 -1.2935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 0.1355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 0.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0541 0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8791 0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 1.5644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8791 2.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1166 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 18 22 4 0 0 0 0 22 23 4 0 0 0 0 16 23 4 0 0 0 0 23 24 1 0 0 0 0 12 25 4 0 0 0 0 25 26 4 0 0 0 0 10 26 4 0 0 0 0 26 27 1 0 0 0 0 6 28 4 0 0 0 0 28 29 4 0 0 0 0 4 29 4 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 M END > DB02295 > N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide > C25H34N8O4S > 542.6537 > 542.2424 > N-(3-dimethylaminopropyl)-2-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide > InChI=1/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)/f/h26-28,30H > CC(C)C1=C(N=C(S1)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC=O)C(=O)NCCCN(C)C > CC(C)C1=C(N=C(S1)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC=O)C(=O)NCCCN(C)C $$$$ SDF file of DB02296 1-Hydroxy-3-Methylbutane 6 5 0 0 0 0 999 V2000 -0.5954 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > DB02296 > 1-Hydroxy-3-Methylbutane > C5H12O > 88.1482 > 88.0888 > 3-methylbutan-1-ol > InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 > CC(C)CCO > CC(C)CCO $$$$ SDF file of DB02297 2-Amino-6-Chloropyrazine 8 8 0 0 0 0 999 V2000 0.1786 -1.5469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9281 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 M END > DB02297 > 2-Amino-6-Chloropyrazine > C4H4ClN3 > 129.5477 > 129.0094 > 6-chloropyrazin-2-amine > InChI=1/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)/f/h6H2 > C1=C(N=C(C=N1)Cl)N > C1=C(N=C(C=N1)Cl)N $$$$ SDF file of DB02298 5-Hydroxyamino-3-Methyl-Pyrrolidine-2-Carboxylic Acid 11 11 0 0 0 0 999 V2000 -0.7186 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 -0.6353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6162 -0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 0.1068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6954 0.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 -0.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2533 0.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 0.1586 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2066 0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 -0.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 1.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB02298 > 5-Hydroxyamino-3-Methyl-Pyrrolidine-2-Carboxylic Acid > C6H13N2O3- > 161.179 > 161.0926 > hydroxy-[(2R,3R,5R)-5-(hydroxyamino)-3-methylpyrrolidin-2-yl]methanolate > InChI=1/C6H13N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-9,11H,2H2,1H3/q-1/t3-,4-,5-,6?/m1/s1 > CC1CC(NC1C(O)[O-])NO > C[C@@H]1C[C@H](N[C@H]1C(O)[O-])NO $$$$ SDF file of DB02299 Arginineamide 12 11 0 0 0 0 999 V2000 -1.3099 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -0.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5954 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -0.2750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0243 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M CHG 1 9 1 M END > DB02299 > Arginineamide > C6H16N5O+ > 174.2241 > 174.1355 > diaminomethylidene-[(4S)-4,5-diamino-5-oxopentyl]azanium > InChI=1/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1/fC6H16N5O/h11H,8-10H2/q+1 > C(CC(C(=O)N)N)C[NH+]=C(N)N > C(C[C@@H](C(=O)N)N)C[NH+]=C(N)N $$$$ SDF file of DB02301 5,10-Methylene-6-Hydrofolic Acid 33 36 0 0 0 0 999 V2000 5.3500 -2.0531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 -1.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -2.0531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 -1.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -2.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -0.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 -0.8156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 0.4219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 0.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 0.4219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7075 0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 0.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 -0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -0.4031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3976 0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2524 0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 -0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -0.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 0.7239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 0.7239 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7274 1.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5524 1.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9649 2.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5524 2.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7899 2.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 -0.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5524 0.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END > DB02301 > 5,10-Methylene-6-Hydrofolic Acid > C20H21N7O6 > 455.424 > 455.1553 > (2R)-2-[[4-[(6aS)-3-amino-1-oxo-4,6a,7,9-tetrahydroimidazo[3,4-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid > InChI=1/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/t12-,13-/m1/s1/f/h23-24,28,32H,21H2 > C1C2C=NC3=C(N2CN1C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N=C(N3)N > C1[C@H]2C=NC3=C(N2CN1C4=CC=C(C=C4)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)N=C(N3)N $$$$ SDF file of DB02302 N3, N4-Dimethylarginine 14 13 0 0 0 0 999 V2000 -2.5766 1.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 0.7384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 -0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -0.4509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 -0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 0.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -0.2679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8598 -1.0912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 1.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 -0.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 -0.5423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 -0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 3 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > DB02302 > N3, N4-Dimethylarginine > C8H18N4O2 > 202.2541 > 202.143 > 2-amino-5-(2,3-dimethylcarbamimidamido)pentanoic acid > InChI=1/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/f/h10,12-13H/b11-8+ > CNC(NCCCC(N)C(O)=O)=NC > CN\C(NCCC[C@H](N)C(O)=O)=N/C $$$$ SDF file of DB02303 (5s)-5-Iododihydro-2,4(1h,3h)-Pyrimidinedione 9 9 0 0 0 0 999 V2000 0.1588 -1.5583 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.7333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > DB02303 > (5s)-5-Iododihydro-2,4(1h,3h)-Pyrimidinedione > C4H5IN2O2 > 239.9992 > 239.9396 > (5S)-5-iodo-1,3-diazinane-2,4-dione > InChI=1/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m0/s1/f/h6-7H > C1C(C(=O)NC(=O)N1)I > C1[C@@H](C(=O)NC(=O)N1)I $$$$ SDF file of DB02304 Prostaglandin B2 24 24 0 0 0 0 999 V2000 4.5810 3.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 3.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 2.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 1.2591 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3773 1.7763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 -1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -1.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 -0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5898 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 -0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0165 -1.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7528 -0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7985 -0.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4433 -1.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 -1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 -2.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -1.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 -1.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 11 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 10 24 1 0 0 0 0 M END > DB02304 > Prostaglandin B2 > C20H30O4 > 334.4498 > 334.2144 > (Z)-7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopentenyl]hept-5-enoic acid > InChI=1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1/f/h23H > CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O > CCCCC[C@@H](\C=C\C1=C(C(=O)CC1)C\C=C/CCCC(=O)O)O $$$$ SDF file of DB02305 4,5-Dehydro-D-Glucuronic Acid 13 13 0 0 0 0 999 V2000 -0.1649 -1.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -1.0471 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5496 -0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.6346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB02305 > 4,5-Dehydro-D-Glucuronic Acid > C6H8O5 > 160.1247 > 160.0372 > (4S,5S)-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid > InChI=1/C6H8O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1,3-4,7-8H,2H2,(H,9,10)/t3-,4-/m0/s1/f/h9H > C1C(C(C=C(O1)C(=O)O)O)O > C1[C@@H]([C@H](C=C(O1)C(=O)O)O)O $$$$ SDF file of DB02306 Palmitoyl-Linoleoyl Phosphatidylcholine 52 51 0 0 0 0 999 V2000 -12.8055 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0910 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3766 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6621 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9476 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2332 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5187 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8042 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0898 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3753 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6608 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2319 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 1.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.5553 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0550 -0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -0.6822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -1.5072 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.1655 -1.5072 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4845 -1.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -2.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -3.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -3.9822 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6760 -4.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -3.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 -4.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 0.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7707 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1997 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9141 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6286 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3431 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0576 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7720 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4865 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2010 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9154 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6299 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 20 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 M CHG 2 24 -1 29 1 M END > DB02306 > Palmitoyl-Linoleoyl Phosphatidylcholine > C42H80NO8P > 758.0603 > 757.5622 > [(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-trimethylazaniumylethyl phosphate > InChI=1/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1 > CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC > CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC $$$$ SDF file of DB02307 N-(1-Carboxy-3-Phenylpropyl)Phenylalanyl-Alpha-Asparagine 32 33 0 0 0 0 999 V2000 2.1881 0.4898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1881 1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 1.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 1.7273 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4736 2.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1881 2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 2.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1881 3.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 1.3148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 0.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 0.0773 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6698 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 2.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 2.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -0.7477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -1.1602 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6698 -1.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -3.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 -3.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 -4.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -4.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -4.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -3.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 0.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 -1.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END > DB02307 > N-(1-Carboxy-3-Phenylpropyl)Phenylalanyl-Alpha-Asparagine > C23H27N3O6 > 441.477 > 441.19 > (3S)-4-amino-3-[[(2S)-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid > InChI=1/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/t17-,18-,19-/m0/s1/f/h26-27,31H,24H2 > C1=CC=C(C=C1)CCC(C(=O)O)NC(CC2=CC=CC=C2)C(=O)NC(CC(=O)O)C(=O)N > C1=CC=C(C=C1)CC[C@@H](C(=O)O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)N $$$$ SDF file of DB02308 4-(1,3,2-Dioxaborolan-2-Yloxy)Butan-1-Aminium 11 11 0 0 0 0 999 V2000 -3.1943 -0.1819 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5111 0.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 -0.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 0.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 0.1247 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 -0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 -0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 -0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 0.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 M CHG 1 1 1 M END > DB02308 > 4-(1,3,2-Dioxaborolan-2-Yloxy)Butan-1-Aminium > C6H15BNO3+ > 159.9992 > 160.1145 > 4-(1,3,2-dioxaborolan-2-yloxy)butylazanium > InChI=1/C6H14BNO3/c8-3-1-2-4-9-7-10-5-6-11-7/h1-6,8H2/p+1/fC6H15BNO3/h8H/q+1 > B1(OCCO1)OCCCC[NH3+] > B1(OCCO1)OCCCC[NH3+] $$$$ SDF file of DB02309 5--Monophosphate-9-Beta-D-Ribofuranosyl Xanthine 24 26 0 0 0 0 999 V2000 2.2267 -1.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 -0.8561 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5593 -0.0311 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2267 0.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 0.2238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2897 -0.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 -1.1110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5197 -1.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 -2.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 -2.8518 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -3.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 -2.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 -3.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 1.0085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 2.3433 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2649 2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9794 2.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9794 3.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 2.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9794 0.8509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 14 24 4 0 0 0 0 17 24 4 0 0 0 0 M CHG 1 16 1 M END > DB02309 > 5--Monophosphate-9-Beta-D-Ribofuranosyl Xanthine > C10H14N4O9P+ > 365.2133 > 365.0498 > [(2R,3S,4R,5R)-5-(2,6-dioxo-3,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H4,12,13,17,18,19,20,21)/p+1/t3-,5-,6-,9-/m1/s1/fC10H14N4O9P/h11-13,19-20H/q+1 > C1=[N+](C2=C(N1)C(=O)NC(=O)N2)C3C(C(C(O3)COP(=O)(O)O)O)O > C1=[N+](C2=C(N1)C(=O)NC(=O)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB02310 3,5,6,8-Tetramethyl-N-Methyl Phenanthrolinium 19 21 0 0 0 0 999 V2000 2.6699 -1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 -0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 0.4559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 -0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 -1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 -1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 1.2809 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5265 1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 5 19 4 0 0 0 0 12 19 4 0 0 0 0 M CHG 1 17 1 M END > DB02310 > 3,5,6,8-Tetramethyl-N-Methyl Phenanthrolinium > C19H31NO6 > 369.4525 > 369.2151 > [(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-acetylcarbamate > InChI=1/C19H31NO6/c1-11(2)7-8-14-19(5,26-14)16-15(24-6)13(9-10-18(16,4)23)25-17(22)20-12(3)21/h7,13-16,23H,8-10H2,1-6H3,(H,20,21,22)/t13-,14-,15-,16+,18-,19+/m1/s1/f/h20H > CC(=CCC1C(O1)(C)C2C(C(CCC2(C)O)OC(=O)NC(=O)C)OC)C > CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C)O)OC(=O)NC(=O)C)OC)C $$$$ SDF file of DB02311 Methyl Methylsulfinylmethyl Sulfide 6 5 0 0 0 0 999 V2000 1.5480 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB02311 > Methyl Methylsulfinylmethyl Sulfide > C3H8OS2 > 124.227 > 124.002 > [(S)-methylsulfinyl]methylsulfanylmethane > InChI=1/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3/t6-/m0/s1 > CSCS(=O)C > CSC[S@@](=O)C $$$$ SDF file of DB02312 Beta-Galactose-6-Phosphate 16 16 0 0 0 0 999 V2000 -0.8038 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -1.1344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0893 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 0.1031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6252 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 0.5156 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 -0.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8038 1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 0.1031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2327 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2327 -1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > DB02312 > Beta-Galactose-6-Phosphate > C6H13O9P > 260.1358 > 260.0297 > [(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate > InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1/f/h11-12H > C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O > C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB02313 4-{2-(4-Fluoro-Benzyl)-6-Methyl-5-[(5-Methyl-Isoxazole-3-Carbonyl)-Amino]-4-Oxo-Heptanoylamino}-5-(2-Oxo-Pyrrolidin-3-Yl)-Pentanoic Acid Ethyl Ester 43 45 0 0 0 0 999 V2000 4.6136 4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 3.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 3.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 2.0242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 2.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 1.5684 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8573 2.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 2.9793 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8772 3.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 4.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 4.3148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6099 3.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 3.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 0.7761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2675 1.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 0.1050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8409 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 -1.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 -1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -1.3578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0622 -2.1878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -2.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5772 -1.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 -3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 -3.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8632 -4.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 -4.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0831 -4.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5927 -3.7567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 -0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0527 0.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6267 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 -3.1712 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 -1.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4649 -1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 23 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 1 0 0 0 0 40 42 4 0 0 0 0 42 43 4 0 0 0 0 37 43 4 0 0 0 0 M END > DB02313 > 4-{2-(4-Fluoro-Benzyl)-6-Methyl-5-[(5-Methyl-Isoxazole-3-Carbonyl)-Amino]-4-Oxo-Heptanoylamino}-5-(2-Oxo-Pyrrolidin-3-Yl)-Pentanoic Acid Ethyl Ester > C31H41FN4O7 > 600.6782 > 600.2959 > ethyl (4R)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate > InChI=1/C31H41FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22+,24+,28-/m0/s1/f/h33-35H > CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC2=CC=C(C=C2)F)CC(=O)C(C(C)C)NC(=O)C3=NOC(=C3)C > CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=C(C=C2)F)CC(=O)[C@H](C(C)C)NC(=O)C3=NOC(=C3)C $$$$ SDF file of DB02314 Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine-D-Glutamate 58 60 0 0 0 0 999 V2000 -0.8380 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 1.3961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4976 0.7104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 1.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 0.1992 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4978 -0.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 -0.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 -0.9606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1877 -1.1962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6946 -0.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 -1.9840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.1542 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 -1.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 -2.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -2.3873 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2544 -3.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 -3.2461 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.1929 -4.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 -2.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 -2.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2979 -2.1590 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.0360 -2.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 -1.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -1.2775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 0.4527 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8075 0.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 1.5160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1619 1.8672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9075 2.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 1.2317 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1637 2.1781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0709 2.2175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9493 1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 2.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 3.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 3.4561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 3.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 -1.5468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1069 -1.1751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 -1.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 -2.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 -1.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 1.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 0.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 1.7563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 1.1145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4206 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2398 -0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 -0.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 -1.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 2.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 34 40 1 0 0 0 0 40 41 2 0 0 0 0 16 42 1 0 0 0 0 9 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 2 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 50 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 M END > DB02314 > Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine-D-Glutamate > C28H43N5O23P2 > 879.6082 > 879.1824 > (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid > InChI=1/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1/f/h29-32,37,44,47,49H > CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C > C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C $$$$ SDF file of DB02315 Cyclic Guanosine Monophosphate 23 26 0 0 0 0 999 V2000 2.8922 -0.6770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 -1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -0.6770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 -0.8346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 -2.1694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -1.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -2.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -3.1520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 -1.9145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -0.0499 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1942 0.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 1.2849 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1192 2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 2.3890 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.2658 2.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 3.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 1.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 1.0300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0754 0.2050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7428 -0.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB02315 > Cyclic Guanosine Monophosphate > C10H12N5O7P > 345.2053 > 345.0474 > 2-amino-9-[(1S,6R,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]-3H-purin-6-one > InChI=1/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1/f/h13,18H,11H2 > C1C2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O > C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O $$$$ SDF file of DB02316 1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid 30 32 0 0 0 0 999 V2000 4.5890 -2.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -3.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 -4.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -3.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 -2.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -2.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 -1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1062 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 -0.6422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 0.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 0.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 2.0877 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7913 2.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 3.3252 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 2.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 2.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 0.8502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 -0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 -0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -0.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 0.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 1 0 0 0 0 23 24 2 0 0 0 0 14 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 9 27 4 0 0 0 0 12 27 4 0 0 0 0 10 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END > DB02316 > 1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid > C22H25Cl2NO5 > 454.3436 > 453.111 > 1-(5-carboxypentyl)-5-[(2,6-dichlorocyclohex-3-en-1-yl)methoxy]-1H-indole-2-carboxylic acid > InChI=1/C22H25Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-5,8-9,11-12,16,23-24H,1-3,6-7,10,13H2,(H,26,27)(H,28,29)/f/h26,28H > OC(=O)CCCCCN1C(=CC2=C1C=CC(OCC3C(=[Cl])CC=CC3=[Cl])=C2)C(O)=O > OC(=O)CCCCCN1C(=CC2=C1C=CC(OC[C@@H]3C(=[Cl])CC=CC3=[Cl])=C2)C(O)=O $$$$ SDF file of DB02317 Alpha-D-Galactose-1-Phosphate 29 29 0 1 0 0 0 0 0999 V2000 6.0010 1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 11 3 1 1 0 0 0 3 24 1 0 0 0 0 15 4 1 6 0 0 0 12 5 1 1 0 0 0 5 25 1 0 0 0 0 13 6 1 6 0 0 0 6 26 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 1 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END > DB02317 > Alpha-D-Galactose-1-Phosphate > C6H13O9P > 260.1358 > 260.0297 > [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate > InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1/f/h11-12H > C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O > C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O $$$$ SDF file of DB02318 2-Deoxy-2-Fluoro-Alpha-D-Mannosyl Fluoride 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB02318 > 2-Deoxy-2-Fluoro-Alpha-D-Mannosyl Fluoride > C6H11FO4 > 166.1475 > 166.0641 > (2R,3S,4S,5R)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol > InChI=1/C6H11FO4/c7-3-2-11-4(1-8)6(10)5(3)9/h3-6,8-10H,1-2H2/t3-,4-,5-,6-/m1/s1 > C1C(C(C(C(O1)CO)O)O)F > C1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)F $$$$ SDF file of DB02319 5,6-Dihydroxy-Nadp 50 54 0 0 0 0 999 V2000 4.0207 2.8135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 2.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 -0.0311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0392 0.0291 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5948 -0.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 0.7695 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2309 0.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9416 1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 -0.7764 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0481 -0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -1.7371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2386 -2.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 -1.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 -2.1149 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.2085 -2.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 -1.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0536 -2.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 -2.0668 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.1320 -2.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -1.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 -1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -0.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 -0.3450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0253 0.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 0.6845 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2580 -0.0533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0919 -0.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 0.3120 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.3797 -0.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9740 0.5863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4570 0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7307 -0.6787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9951 -1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 1.5571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5041 2.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 2.9359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 2.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7633 2.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1617 1.4654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8584 2.7906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2148 2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7337 1.5270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 -2.1010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8216 -2.9163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2472 -1.5054 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0312 -1.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 29 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 28 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 1 0 0 0 0 41 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 37 46 4 0 0 0 0 40 46 4 0 0 0 0 14 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 12 49 1 0 0 0 0 49 50 1 0 0 0 0 M END > DB02319 > 5,6-Dihydroxy-Nadp > C21H32N7O19P3 > 779.4356 > 779.0966 > [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[(2S,3S)-5-carbamoyl-2,3-dihydroxy-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate > InChI=1/C21H32N7O19P3/c22-16-11-18(25-5-24-16)28(6-26-11)21-15(46-48(35,36)37)13(31)10(45-21)4-43-50(40,41)47-49(38,39)42-3-9-12(30)14(32)20(44-9)27-2-7(17(23)33)1-8(29)19(27)34/h2,5-6,8-10,12-15,19-21,29-32,34H,1,3-4H2,(H2,23,33)(H,38,39)(H,40,41)(H2,22,24,25)(H2,35,36,37)/t8-,9+,10+,12+,13+,14+,15+,19-,20+,21+/m0/s1/f/h35-36,38,40H,22-23H2 > C1C(C(N(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)O)O > C1[C@@H]([C@@H](N(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)O)O $$$$ SDF file of DB02320 1-N-Acetyl-Beta-D-Glucosamine 15 15 0 0 0 0 999 V2000 1.1908 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.4675 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4763 -0.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.7700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1908 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.1825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2382 2.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.7700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6671 1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.0550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6671 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > DB02320 > 1-N-Acetyl-Beta-D-Glucosamine > C8H15NO6 > 221.2078 > 221.0899 > N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide > InChI=1/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1/f/h9H > CC(=O)NC1C(C(C(C(O1)CO)O)O)O > CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB02321 5-(3-Amino-4,4-Dihyroxy-Butylsulfanylmethyl)-Tetrahydro-Furan-2,3,4-Triol 17 17 0 0 0 0 999 V2000 -2.5130 0.9358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 0.1183 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6381 -0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 -0.0014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 0.1913 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3897 -0.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -0.6712 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6466 -1.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 0.0924 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3262 0.2885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 0.6255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9563 1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 -0.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB02321 > 5-(3-Amino-4,4-Dihyroxy-Butylsulfanylmethyl)-Tetrahydro-Furan-2,3,4-Triol > C9H17NO6S > 267.2994 > 267.0777 > (2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid > InChI=1/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9+/m0/s1/f/h13H > C(CSCC1C(C(C(O1)O)O)O)C(C(=O)O)N > C(CSC[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)[C@@H](C(=O)O)N $$$$ SDF file of DB02322 Heparin Disaccharide I-S 35 36 0 0 0 0 999 V2000 -0.6414 -3.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 -2.2361 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0730 -1.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 -0.9986 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7875 -0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 -0.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 -0.5861 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 0.1283 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6289 -1.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -0.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 -0.5861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6414 0.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 0.6514 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7875 0.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 0.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 1.8889 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7875 2.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 1.4764 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6414 1.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 2.7139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 2.7139 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1836 2.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 3.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 0.6514 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8039 0.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 -0.9986 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0704 -0.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 -1.8236 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0704 -2.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 -1.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 -2.5381 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3724 -1.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 -1.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 2 0 0 0 0 15 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 2 0 0 0 0 M CHG 4 8 -1 22 -1 26 -1 33 -1 M END > DB02322 > Heparin Disaccharide I-S > C12H15NO19S3-4 > 573.4378 > 572.94 > (4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxy-5,6-dihydro-4H-pyran-2-carboxylate > InChI=1/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1/fC12H15NO19S3/q-4 > C1=C(OC(C(C1O)OS(=O)(=O)[O-])OC2C(OC(C(C2O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])C(=O)[O-] > C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)[O-])O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])C(=O)[O-] $$$$ SDF file of DB02323 EM-1745 49 55 0 0 0 0 999 V2000 -4.1364 4.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0776 3.3440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7921 3.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5065 3.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5065 2.5190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7921 2.1065 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7921 1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5065 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2210 1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9355 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6500 1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3644 0.8690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6500 2.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9355 2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2210 2.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0776 2.5190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2930 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8081 2.9315 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9831 2.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 2.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 2.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 0.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 0.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 0.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -0.6408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2044 -0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6169 -1.3553 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2814 -2.1090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8945 -2.6610 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6089 -2.2485 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3626 -2.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4374 -1.4415 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9895 -0.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 -3.4815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0938 -3.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 -4.7010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0858 -4.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 -5.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -6.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3912 -5.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7267 -4.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2418 -3.9473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4213 -4.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 3.5990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0380 4.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 5 15 1 0 0 0 0 9 15 4 0 0 0 0 6 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 33 38 1 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 1 0 0 0 0 42 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 38 47 4 0 0 0 0 41 47 4 0 0 0 0 18 48 1 0 0 0 0 2 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > DB02323 > EM-1745 > C37H51N5O7 > 677.8301 > 677.3788 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate > InChI=1/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25+,26+,27-,28+,31+,32+,33-,36+,37-/m0/s1/f/h38H2 > CC12CCC3C(C1CC(C2O)CCCCCCCCC(=O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)CCC7=C3C=CC(=C7)O > C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)CCCCCCCCC(=O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)CCC7=C3C=CC(=C7)O $$$$ SDF file of DB02324 5-Iodo-2'-Deoxyuridine-5'-Monophosphate 21 22 0 0 0 0 999 V2000 -0.5974 -2.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 -1.4070 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4421 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 -0.3271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3425 -0.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -0.7396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6524 -0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -0.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -0.0251 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -0.8501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 0.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 -0.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 0.1578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 -0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 -0.0284 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 1.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 1.4632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2696 1.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB02324 > 5-Iodo-2'-Deoxyuridine-5'-Monophosphate > C9H12IN2O8P > 434.0784 > 433.9376 > [(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C9H12IN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1/f/h11,16-17H > C1C(C(OC1N2C=C(C(=O)NC2=O)I)COP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)COP(=O)(O)O)O $$$$ SDF file of DB02325 Isopropyl Alcohol 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > DB02325 > Isopropyl Alcohol > C3H8O > 60.095 > 60.0575 > propan-2-ol > InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3 > CC(C)O > CC(C)O $$$$ SDF file of DB02326 1-Hydroxyamine-2-Isobutylmalonic Acid 12 11 0 0 0 0 999 V2000 -1.3694 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.1031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 0.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB02326 > 1-Hydroxyamine-2-Isobutylmalonic Acid > C7H13NO4 > 175.1824 > 175.0845 > (2R)-2-(hydroxycarbamoyl)-4-methylpentanoic acid > InChI=1/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1/f/h8,10H > CC(C)CC(C(=O)NO)C(=O)O > CC(C)C[C@H](C(=O)NO)C(=O)O $$$$ SDF file of DB02327 2-[2-(2-Hydroxy-Ethoxy)-Ethoxy]-Ethanol 10 9 0 0 0 0 999 V2000 3.2151 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB02327 > 2-[2-(2-Hydroxy-Ethoxy)-Ethoxy]-Ethanol > C6H14O4 > 150.173 > 150.0892 > 2-[2-(2-hydroxyethoxy)ethoxy]ethanol > InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2 > C(COCCOCCO)O > C(COCCOCCO)O $$$$ SDF file of DB02328 2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Imino]-5-Phosphono-Pent-3-Enoic Acid 27 27 0 0 0 0 999 V2000 1.2966 -3.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 -2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 -2.3222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 -1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 -1.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 -0.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 0.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 0.9778 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 0.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 0.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5822 -1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 -1.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 -0.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 0.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 1.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 2.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 2.6278 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 1.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 3.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9902 3.0403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 -0.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 0.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 -1.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5822 -2.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 -2.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 12 26 4 0 0 0 0 2 26 4 0 0 0 0 26 27 1 0 0 0 0 M END > DB02328 > 2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Imino]-5-Phosphono-Pent-3-Enoic Acid > C13H18N2O10P2 > 424.2369 > 424.0437 > (E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]-5-phosphonopent-3-enoic acid > InChI=1/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+,15-11-/f/h17,19-20,22-23H > CC1=NC=C(C(=C1O)CN=C(C=CCP(=O)(O)O)C(=O)O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CN=C(\C=C\CP(=O)(O)O)C(=O)O)COP(=O)(O)O $$$$ SDF file of DB02329 Carbenoxolone 41 45 0 0 0 0 999 V2000 1.9182 -2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 -1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0868 -1.3429 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1409 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -0.4449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8424 0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -1.2637 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0036 -1.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -0.4999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3289 -1.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 -0.0518 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2413 0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 1.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9813 1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 0.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3739 1.1456 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3539 1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 2.4071 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7920 2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 0.7392 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8268 0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 -0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 -0.1092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9626 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6921 3.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1155 3.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 3.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8448 -1.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 -0.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 -1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 -1.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 -1.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6401 -2.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3259 -1.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 12 29 1 0 0 0 0 18 29 1 0 0 0 0 29 30 1 0 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 4 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 M END > DB02329 > Carbenoxolone > C34H50O7 > 570.7566 > 570.3557 > (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(4-hydroxy-4-oxobutanoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid > InChI=1/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1/f/h36,39H > CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C > CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O)CCC(=O)O)C)C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C $$$$ SDF file of DB02330 2-Bromo-2-Chloro-1,1,1-Trifluoroethane 7 6 0 0 0 0 999 V2000 1.1136 0.3858 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -0.6638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 0.8953 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -0.1543 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6014 -0.9644 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 0.3858 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > DB02330 > 2-Bromo-2-Chloro-1,1,1-Trifluoroethane > C2HBrClF3 > 197.3816 > 195.8902 > 2-bromo-2-chloro-1,1,1-trifluoroethane > InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H > C(C(F)(F)F)(Cl)Br > C(C(F)(F)F)(Cl)Br $$$$ SDF file of DB02331 (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid 37 41 0 0 0 0 999 V2000 0.8834 2.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 2.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 1.0838 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5199 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 1.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 2.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 2.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 2.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 0.4898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0882 -1.0434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -1.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 -2.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 -1.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 -1.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 -0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 -2.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -2.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 -2.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -2.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 1.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 -0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 -0.1025 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 -0.1593 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 16 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 4 0 0 0 0 19 27 4 0 0 0 0 12 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 33 35 4 0 0 0 0 35 36 4 0 0 0 0 30 36 4 0 0 0 0 36 37 1 0 0 0 0 M END > DB02331 > (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid > C29H21Cl2NO4S > 550.4523 > 549.0568 > 2-(N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}(2,4-dichlorophenyl)formamido)-3-phenylpropanoic acid > InChI=1/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/f/h34H > OC(=O)C(CC1=CC=CC=C1)N(CC2=CC=C(S2)C3=CC4=C(O3)C=CC=C4)C(=O)C5=C(Cl)C=C(Cl)C=C5 > OC(=O)[C@H](CC1=CC=CC=C1)N(CC2=CC=C(S2)C3=CC4=C(O3)C=CC=C4)C(=O)C5=C(Cl)C=C(Cl)C=C5 $$$$ SDF file of DB02332 Flavin-N7 Protonated-Adenine Dinucleotide 53 58 0 0 0 0 999 V2000 -3.0139 -4.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 -4.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -4.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 -4.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 -5.0985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -4.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -5.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -6.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 -4.9123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 -4.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -3.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -3.6069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -3.4576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 -2.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 -2.3015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5082 -2.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -1.4811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2595 -0.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -1.1455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3481 -1.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 0.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 0.8310 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.4273 0.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 0.9173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 1.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 2.1364 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.5105 2.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 1.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 2.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 2.7707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0629 3.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 3.8507 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3325 3.1832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1575 3.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 2.5158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1025 1.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 4.6353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 5.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 5.9702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 5.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 6.9527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 5.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 4.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 4.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 4.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 -3.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 -3.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 -3.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 35 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 1 0 0 0 0 44 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 40 49 4 0 0 0 0 43 49 4 0 0 0 0 14 50 1 0 0 0 0 4 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 2 52 4 0 0 0 0 52 53 1 0 0 0 0 M END > DB02332 > Flavin-N7 Protonated-Adenine Dinucleotide > C27H34N9O15P2+ > 786.5577 > 786.165 > [(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p+1/t14-,15+,16+,19-,20+,21+,26+/m0/s1/fC27H34N9O15P2/h31,34,44,46H,28H2/q+1 > CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)[N+]5=CNC6=C5N=CN=C6N)O)O)O)O)O > CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)[N+]5=CNC6=C5N=CN=C6N)O)O)O)O)O $$$$ SDF file of DB02333 Deoxyuridine-5'-Triphosphate 28 29 0 0 0 0 999 V2000 0.6991 -2.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 -1.8602 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7387 -1.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 -0.7802 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9541 -0.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 -1.1927 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3559 -1.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 -0.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -0.4783 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.5934 -1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 0.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -0.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 0.2362 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.5453 -0.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 0.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 0.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 1.6652 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 2.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 1.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 2.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 -0.2953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 -0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4084 1.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 1.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 0.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > DB02333 > Deoxyuridine-5'-Triphosphate > C9H15N2O14P3 > 468.1417 > 467.9736 > [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate > InChI=1/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h10,15-16,18,20H > C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O $$$$ SDF file of DB02334 (R)-2-Hydroxy-3-Sulfopropanoic Acid 10 9 0 0 0 0 999 V2000 0.3218 0.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 0.1311 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2460 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 -0.0328 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -0.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -1.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02334 > (R)-2-Hydroxy-3-Sulfopropanoic Acid > C3H6O6S > 170.1411 > 169.9885 > (2R)-2-hydroxy-3-sulfopropanoic acid > InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1/f/h5,7H > C(C(C(=O)O)O)S(=O)(=O)O > C([C@@H](C(=O)O)O)S(=O)(=O)O $$$$ SDF file of DB02335 2-Aminothiazoline 6 6 0 0 0 0 999 V2000 -1.2723 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.6674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 M END > DB02335 > 2-Aminothiazoline > C3H6N2S > 102.1581 > 102.0252 > 4,5-dihydro-1,3-thiazol-2-amine > InChI=1/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)/f/h4H2 > C1CSC(=N1)N > C1CSC(=N1)N $$$$ SDF file of DB02336 RU83876 44 47 0 0 0 0 999 V2000 -0.5032 3.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 2.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 2.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 1.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 1.3260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5196 1.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 2.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 2.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 3.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 3.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 2.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 4.2135 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 3.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 4.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 4.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 5.0385 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 5.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 5.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 5.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 0.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 0.0885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 -0.7365 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8340 -1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 -2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 -2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 -1.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 -2.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -2.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 -4.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 -4.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 -3.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 -3.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -5.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0521 -5.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 -6.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -6.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 -5.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 -1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2977 -0.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 34 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 37 42 4 0 0 0 0 29 43 1 0 0 0 0 24 43 1 0 0 0 0 43 44 2 0 0 0 0 M END > DB02336 > RU83876 > C30H35N3O9P2 > 643.5611 > 643.1849 > [5-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-phosphonophenyl]phosphonic acid > InChI=1/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26-/m0/s1/f/h31-32,37-38,40-41H > CC(=O)NC(CC1=CC(=C(C=C1)P(=O)(O)O)P(=O)(O)O)C(=O)NC2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 > CC(=O)N[C@@H](CC1=CC(=C(C=C1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 $$$$ SDF file of DB02337 S-(D-Carboxybutyl)-L-Homocysteine 15 14 0 0 0 0 999 V2000 -2.3812 -0.8388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 -0.0150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6028 0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -0.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 0.2846 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 -0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 -0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -1.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1051 0.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 0.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9866 1.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 0.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB02337 > S-(D-Carboxybutyl)-L-Homocysteine > C9H17NO4S > 235.3006 > 235.0878 > 5-[(3S)-3-amino-4-hydroxy-4-oxobutyl]sulfanylpentanoic acid > InChI=1/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1/f/h11,13H > C(CCSCCC(C(=O)O)N)CC(=O)O > C(CCSCC[C@@H](C(=O)O)N)CC(=O)O $$$$ SDF file of DB02338 Nadph Dihydro-Nicotinamide-Adenine-Dinucleotidephosphate 48 52 0 0 0 0 999 V2000 3.6868 3.4733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 2.4771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0373 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 1.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3878 0.7047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 1.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 2.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -0.0871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3946 -0.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4261 -1.1934 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8359 -1.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1025 -1.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 -1.9274 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.9126 -2.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 -2.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -2.1546 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.3778 -2.9473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 -1.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -1.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6558 -0.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8714 0.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6963 0.1607 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9884 -0.6321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7468 -1.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 -0.6449 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.9707 -1.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 -0.0629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2428 -0.2326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 -1.1317 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4552 -1.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 1.0162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 1.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 2.3688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 2.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3711 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3307 1.7562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1127 2.1311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1296 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 0.8785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -1.4196 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4964 -2.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 -0.7355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5039 -0.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 27 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 26 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 1 0 0 0 0 39 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 35 44 4 0 0 0 0 38 44 4 0 0 0 0 12 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 10 47 1 0 0 0 0 47 48 1 0 0 0 0 M END > DB02338 > Nadph Dihydro-Nicotinamide-Adenine-Dinucleotidephosphate > C21H31N7O17P3+ > 746.4288 > 746.0989 > [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-carbamoyl-3,4-dihydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-11,13-16,20-21,29-31H,2,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t9u,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H31N7O17P3/h33-34,36,38H,22-23H2/q+1 > C1C=C[N+](=CC1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O > C1C=C[N+](=CC1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O $$$$ SDF file of DB02339 Allyl-{6-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-Hexyl-}-Methyl-Amin 28 30 0 0 0 0 999 V2000 -4.9342 0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 -0.7920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2197 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0763 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 -1.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 -1.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 -0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0571 1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 2.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 2.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 3.4264 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 2.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 1.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6487 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3631 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0776 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 13 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 14 25 4 0 0 0 0 10 25 4 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > DB02339 > Allyl-{6-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-Hexyl-}-Methyl-Amin > C24H28BrNO2 > 442.3886 > 441.1303 > (6-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}hexyl)(methyl)prop-2-en-1-ylamine > InChI=1/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3 > CN(CCCCCCOC1=CC2=C(C=C1)C(=CO2)C3=CC=C(Br)C=C3)CC=C > CN(CCCCCCOC1=CC2=C(C=C1)C(=CO2)C3=CC=C(Br)C=C3)CC=C $$$$ SDF file of DB02340 N-Acetyl-Serine 10 9 0 0 0 0 999 V2000 1.1167 0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 0.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 -0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5489 -0.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 -0.0656 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3028 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 1.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 -0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 -1.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 -0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02340 > N-Acetyl-Serine > C5H9NO4 > 147.1293 > 147.0532 > (2S)-2-acetamido-3-hydroxypropanoic acid > InChI=1/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1/f/h6,9H > CC(=O)NC(CO)C(=O)O > CC(=O)N[C@@H](CO)C(=O)O $$$$ SDF file of DB02341 Mdl 101,146 44 46 0 0 0 0 999 V2000 2.9863 -0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 0.0338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3724 -0.7508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 -1.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7314 -1.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 -2.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 -2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6076 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 -3.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -3.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -2.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -4.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 -5.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 -4.6739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -4.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 -4.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 -5.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -5.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 -5.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 0.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 0.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 2.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 2.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 2.0990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0203 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 1.3845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 2.8134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 2.8134 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6297 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 1.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 3.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 4.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 3.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 2.7029 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 4.3529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 3.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 2.7029 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 4.3529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1047 3.5279 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 32 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 M END > DB02341 > Mdl 101,146 > C29H37F5N4O6 > 632.6193 > 632.2633 > (2S)-N-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-1-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)pyrrolidine-2-carboxamide > InChI=1/C29H37F5N4O6/c1-16(2)21(35-24(40)18-7-9-19(10-8-18)27(43)37-12-14-44-15-13-37)26(42)36-25(41)20-6-5-11-38(20)22(17(3)4)23(39)28(30,31)29(32,33)34/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,40)(H,36,41,42)/t20-,21-,22u/m0/s1/f/h35-36H > CC(C)C(C(=O)NC(=O)C1CCCN1C(C(C)C)C(=O)C(C(F)(F)F)(F)F)NC(=O)C2=CC=C(C=C2)C(=O)N3CCOCC3 > CC(C)[C@@H](C(=O)NC(=O)[C@@H]1CCCN1C(C(C)C)C(=O)C(C(F)(F)F)(F)F)NC(=O)C2=CC=C(C=C2)C(=O)N3CCOCC3 $$$$ SDF file of DB02343 3,6,9,12,15-Pentaoxaheptadecane 17 16 0 0 0 0 999 V2000 5.7158 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > DB02343 > 3,6,9,12,15-Pentaoxaheptadecane > C12H26O5 > 250.3318 > 250.178 > 1-(2-ethoxyethoxy)-2-[2-(2-ethoxyethoxy)ethoxy]ethane > InChI=1/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3 > CCOCCOCCOCCOCCOCC > CCOCCOCCOCCOCCOCC $$$$ SDF file of DB02344 O-Sialic Acid (Chair Conformation) 21 21 0 0 0 0 999 V2000 -0.4617 -1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -1.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -2.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -1.4002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -0.5752 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3797 -0.1627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0942 -0.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 1.0748 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4215 1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 0.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -0.1627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7637 -0.5752 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7637 -1.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 -0.1627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4782 0.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -0.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -0.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 2.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 2.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > DB02344 > O-Sialic Acid (Chair Conformation) > C11H19NO9 > 309.2699 > 309.106 > (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1/f/h12,18H > CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O > CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O $$$$ SDF file of DB02345 Selenocysteine 7 6 0 0 0 0 999 V2000 0.1021 1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.1768 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB02345 > Selenocysteine > C3H6NO2Se > 167.0452 > 167.9564 > 2-amino-3-selanylpropanoic acid > InChI=1/C3H6NO2Se/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/f/h5H > C(C(C(=O)O)N)[Se] > C(C(C(=O)O)N)[Se] $$$$ SDF file of DB02346 3'-O-N-Octanoyl-a-D-Glucopyranosyl-B-D-Fructofuranoside 32 33 0 0 0 0 999 V2000 -2.1075 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 -5.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 -4.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 -4.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 -3.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -2.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 -2.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 -1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -1.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -0.4452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5521 -0.0429 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2606 -0.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 0.7820 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2840 1.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 0.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 1.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 0.8023 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5736 1.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 2.0497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0374 1.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 0.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 2.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 3.1297 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8901 3.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 3.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 3.3846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8169 4.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0469 2.7172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8719 2.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 -0.0227 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5970 -0.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 20 29 1 0 0 0 0 29 30 1 0 0 0 0 18 31 1 0 0 0 0 11 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > DB02346 > 3'-O-N-Octanoyl-a-D-Glucopyranosyl-B-D-Fructofuranoside > C20H36O12 > 468.4926 > 468.2207 > [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octanoate > InChI=1/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16-,17+,18+,19-,20+/m1/s1 > CCCCCCCC(=O)OC1C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)CO)O > CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)CO)O $$$$ SDF file of DB02347 2-Amino-3-(5-Tert-Butyl-3-(Phosphonomethoxy)-4-Isoxazolyl)Propionic Acid 21 21 0 0 0 0 999 V2000 2.4637 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 -0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 -0.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 1.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 1.3696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 0.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 0.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 0.9184 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 1.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9279 0.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 -1.0847 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8665 -0.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -1.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3589 -2.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -2.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 8 15 4 0 0 0 0 5 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > DB02347 > 2-Amino-3-(5-Tert-Butyl-3-(Phosphonomethoxy)-4-Isoxazolyl)Propionic Acid > C11H19N2O7P > 322.2515 > 322.093 > (2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid > InChI=1/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1/f/h14,16-17H > CC(C)(C)C1=C(C(=NO1)OCP(=O)(O)O)CC(C(=O)O)N > CC(C)(C)C1=C(C(=NO1)OCP(=O)(O)O)C[C@@H](C(=O)O)N $$$$ SDF file of DB02348 Fluoro-Phosphite Ion 5 4 0 0 0 0 999 V2000 0.5834 -0.5834 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.5834 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5834 0.5834 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 M CHG 2 1 -1 3 -1 M END > DB02348 > Fluoro-Phosphite Ion > FO3P-2 > 97.9704 > 97.9569 > fluoro-dioxido-oxophosphorane > InChI=1/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)/p-2/fFO3P/q-2 > [O-]P(=O)([O-])F > [O-]P(=O)([O-])F $$$$ SDF file of DB02349 Nicotinamide-Adenine-Dinucleotide-5-Hydroxy-4-Oxonorvaline 54 58 0 0 0 0 999 V2000 3.0149 3.4212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 3.4212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2524 2.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 1.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 1.2778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0774 1.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 -0.8657 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8399 -0.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4899 0.5633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4899 -0.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 -1.5801 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7820 -1.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 -2.4733 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8568 -2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 -2.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 -2.6595 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.2288 -3.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 -1.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 -2.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 -2.5102 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.4704 -3.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -1.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 -2.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 -0.7198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2341 0.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 0.3601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5036 -0.3073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.3286 -0.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 -0.9748 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2737 -1.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2737 1.1447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7887 1.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2737 2.4796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0583 2.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7728 2.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7728 3.4622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4872 2.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4872 1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7728 0.9872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0583 1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -2.8858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4111 -3.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -2.3338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7450 -2.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 4.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 4.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 4.8501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 33 38 1 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 1 0 0 0 0 42 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 38 47 4 0 0 0 0 41 47 4 0 0 0 0 19 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 17 50 1 0 0 0 0 50 51 1 0 0 0 0 2 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 M CHG 1 11 1 M END > DB02349 > Nicotinamide-Adenine-Dinucleotide-5-Hydroxy-4-Oxonorvaline > C26H35N8O18P2+ > 809.5464 > 809.1545 > (2S,5S)-2-amino-5-[1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoylpyridin-1-ium-4-yl]-5-hydroxy-4-oxopentanoic acid > InChI=1/C26H34N8O18P2/c27-11(26(42)43)3-12(35)16(36)9-1-2-33(4-10(9)22(29)41)24-19(39)17(37)13(50-24)5-48-53(44,45)52-54(46,47)49-6-14-18(38)20(40)25(51-14)34-8-32-15-21(28)30-7-31-23(15)34/h1-2,4,7-8,11,13-14,16-20,24-25,36-40H,3,5-6,27H2,(H6-,28,29,30,31,41,42,43,44,45,46,47)/p+1/t11-,13+,14+,16-,17+,18+,19+,20+,24+,25+/m0/s1/fC26H35N8O18P2/h42,44,46H,28-29H2/q+1 > C1=C[N+](=CC(=C1C(C(=O)CC(C(=O)O)N)O)C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O > C1=C[N+](=CC(=C1[C@@H](C(=O)C[C@@H](C(=O)O)N)O)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O $$$$ SDF file of DB02350 N-Hydroxy-4-[(4-Methoxylphenyl)Sulfonyl]-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide 24 25 0 0 0 0 999 V2000 1.1431 -3.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 -3.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 -2.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 -2.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 -1.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 -0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -1.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -2.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 -0.0746 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 -0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 -0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 0.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 1.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 2.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 2.5577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 1.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 2.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 1.1084 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9597 0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -0.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 0.8954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 0.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > DB02350 > N-Hydroxy-4-[(4-Methoxylphenyl)Sulfonyl]-2,2-Dimethyl-Hexahydro-1,4-Thiazepine-3(S)-Carboxamide > C15H22N2O5S2 > 374.4756 > 374.097 > (3R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide > InChI=1/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1/f/h16H > CC1(C(N(CCCS1)S(=O)(=O)C2=CC=C(C=C2)OC)C(=O)NO)C > CC1([C@H](N(CCCS1)S(=O)(=O)C2=CC=C(C=C2)OC)C(=O)NO)C $$$$ SDF file of DB02351 Hirulog 293298 0 1 0 0 0 0 0999 V2000 7.1030 -10.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3640 14.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7206 17.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -11.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6320 18.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7584 12.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1245 -7.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -12.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3547 12.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5497 -4.6689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -12.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -14.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -16.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6476 -4.0509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -5.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -11.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7302 -2.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -13.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -18.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6323 -3.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2353 8.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0971 -5.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4734 -2.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -17.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -16.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -21.6986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8316 8.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1186 -2.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4244 -2.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4949 0.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7122 4.9057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9201 3.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1006 5.6259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 -9.6108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9627 15.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7910 17.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5396 15.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4303 -8.2725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -11.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4526 12.9888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2773 18.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9071 19.1687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7087 -5.9561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -14.1986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8195 10.7235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0360 -3.3307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -16.1986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5059 20.1868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0882 20.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -17.1986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3144 -1.0143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9295 9.1273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8007 0.3240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2964 6.8620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0791 2.6404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4064 5.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2596 4.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -10.1986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1219 16.3236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3260 -9.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -8.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -8.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 14.2760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6219 15.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 14.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 15.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 15.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6000 15.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7046 16.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5450 15.7236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6382 -9.2507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8951 -9.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9573 14.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5893 -9.5597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1274 16.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -11.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1383 16.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5831 18.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 13.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3324 -8.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3262 18.7140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7261 17.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7972 -10.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -12.6986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1183 19.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1735 -7.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2835 -9.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3194 18.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -13.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9656 -6.6252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -13.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6605 12.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0145 -6.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8615 20.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -12.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -14.6986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8066 -5.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6115 11.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8125 20.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6536 21.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5008 -4.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -14.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2439 -4.3088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -13.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5004 20.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -15.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5557 20.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3967 22.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1950 -4.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 -5.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -13.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3478 21.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7705 10.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -17.1986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9381 -3.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7792 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -12.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -17.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5713 -1.6834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 -17.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9784 9.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8892 -4.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6202 -1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -18.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -17.6986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 -18.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4123 -0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -19.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2655 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -19.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -19.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1374 8.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0086 -0.6542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0632 -17.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1554 0.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4612 -0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -20.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -20.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -18.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -20.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -20.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9597 -0.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0884 7.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9475 1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2533 0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9965 1.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1676 -1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5438 0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2474 6.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3359 1.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4553 5.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6143 4.2877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8712 3.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5654 3.9787 0.0000 C 0 0 0 0 0 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(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid > InChI=1/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1/f/h101,103-119,130,132,134,136,138,154H,100,102H2/b101-98+ > CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C4CCCN4C(=O)C(CCCNC(=N)N)NC(=O)C5CCCN5C(=O)C(CC6=CC=CC=C6)N > CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](CC6=CC=CC=C6)N $$$$ SDF file of DB02352 3-(Benzyloxy)Pyridin-2-Amine 15 16 0 0 0 0 999 V2000 1.6671 -0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 M END > DB02352 > 3-(Benzyloxy)Pyridin-2-Amine > C12H12N2O > 200.2365 > 200.095 > 3-(phenylmethoxy)pyridin-2-amine > InChI=1/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)/f/h13H2 > C1=CC=C(C=C1)COC2=C(N=CC=C2)N > C1=CC=C(C=C1)COC2=C(N=CC=C2)N $$$$ SDF file of DB02353 Heparin Disaccharide Iii-S 31 32 0 0 0 0 999 V2000 2.1665 -2.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -0.8915 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1665 -0.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 0.3460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8809 0.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 0.7585 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4520 1.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 1.9960 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 2.7104 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5790 1.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 2.4085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 0.3460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0230 0.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -0.4790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0230 -0.8915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 -0.4790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6914 0.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1204 0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1204 -0.4790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8348 -0.8915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -0.8915 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4059 -1.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1204 -2.1290 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 -2.8435 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5329 -1.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -2.5415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1204 1.9960 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6914 1.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 2 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M CHG 3 10 -1 26 -1 30 -1 M END > DB02353 > Heparin Disaccharide Iii-S > C12H16NO16S2-3 > 494.3825 > 493.9911 > (4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxy-5,6-dihydro-4H-pyran-2-carboxylate > InChI=1/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1/fC12H16NO16S2/q-3 > C1=C(OC(C(C1O)OS(=O)(=O)[O-])OC2C(OC(C(C2O)NS(=O)(=O)[O-])O)CO)C(=O)[O-] > C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)[O-])O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)[O-])O)CO)C(=O)[O-] $$$$ SDF file of DB02354 4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine 32 36 0 0 0 0 999 V2000 0.4452 -2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 -1.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 -0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9127 -0.2727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 -0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 -0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 0.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 -0.9872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 -0.3198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -0.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 -0.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 0.6628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0703 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 1.9324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 1.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 2.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5093 2.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7642 1.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2122 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 -1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -1.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 3 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 20 29 4 0 0 0 0 24 29 4 0 0 0 0 18 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 2 32 4 0 0 0 0 16 32 4 0 0 0 0 M END > DB02354 > 4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine > C25H25N7 > 423.5129 > 423.2171 > 4-[[1-methyl-5-[(2-methylbenzimidazol-1-yl)methyl]benzimidazol-2-yl]methylamino]benzenecarboximidamide > InChI=1/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)/f/h26H,27H2/b26-25- > CC1=NC2=CC=CC=C2N1CC3=CC4=C(C=C3)N(C(=N4)CNC5=CC=C(C=C5)C(=N)N)C > CC1=NC2=CC=CC=C2N1CC3=CC4=C(C=C3)N(C(=N4)CNC5=CC=C(C=C5)C(=N)N)C $$$$ SDF file of DB02355 Adenosine-5'-Rp-Alpha-Thio-Triphosphate 31 33 0 0 0 0 999 V2000 0.4239 -4.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -3.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -3.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -1.7898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -1.9474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -2.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -3.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -1.1628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8452 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 0.1721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0752 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 1.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 1.9129 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7979 2.1678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 1.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 2.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 2.8690 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8771 3.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 3.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 2.4275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 2.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 1.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 1.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.0828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7822 0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.9078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7822 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB02355 > Adenosine-5'-Rp-Alpha-Thio-Triphosphate > C10H16N5O12P3S > 523.2466 > 522.9729 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate > InChI=1/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-30(23,31)27-29(21,22)26-28(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,31)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-,30?/m1/s1/f/h18-19,21,23H,11H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O)O $$$$ SDF file of DB02356 4-Imidazolmethylene-5-Imidazolone Chromophore 19 20 0 0 0 0 999 V2000 -1.5860 -1.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 -1.3031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2270 -1.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -2.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -0.5185 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2605 -0.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 1.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8531 -0.0962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 -0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 0.5713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 0.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7791 1.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 0.1489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 0.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB02356 > 4-Imidazolmethylene-5-Imidazolone Chromophore > C11H17N5O3 > 267.2844 > 267.1331 > 2-(1-amino-2-hydroxyethyl)-1-(2-hydroxyethyl)-4-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-imidazol-5-one > InChI=1/C11H17N5O3/c12-8(5-18)10-15-9(3-7-4-13-6-14-7)11(19)16(10)1-2-17/h4,6,8,10,17-18H,1-3,5,12H2,(H,13,14)/f/h14H > NC(CO)C1N=C(CC2=CN=CN2)C(=O)N1CCO > N[C@H](CO)[C@@H]1N=C(CC2=CN=CN2)C(=O)N1CCO $$$$ SDF file of DB02357 Methyl-O3-(Alpha-D-Mannose)-Alpha-D-Mannose 24 25 0 0 0 0 999 V2000 1.2801 -3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 -2.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 -2.0453 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2801 -1.6328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -0.8078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9946 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 -0.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 -0.3953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5656 0.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 -0.8078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8633 -0.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 0.4297 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1488 0.8422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 1.6672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5656 2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 1.6672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 2.0797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8633 2.9047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 1.6672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2923 2.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 0.8422 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2923 0.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 -1.6328 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8633 -2.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > DB02357 > Methyl-O3-(Alpha-D-Mannose)-Alpha-D-Mannose > C13H24O11 > 356.3231 > 356.1319 > (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13-/m1/s1 > COC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O > CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O $$$$ SDF file of DB02358 LY374571 31 32 0 0 0 0 999 V2000 1.0602 -5.3492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 -4.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 -4.1117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 -3.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -2.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 -2.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 -2.0492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -3.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -2.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -2.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -1.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 -1.6367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 -0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 2.0758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 2.0758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 2.9008 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3457 3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 4.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 4.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 4.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 5.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 3.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 2.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 4.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -4.1117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 8 31 4 0 0 0 0 2 31 4 0 0 0 0 M END > DB02358 > LY374571 > C17H19N7O7 > 433.3755 > 433.1346 > (2S)-2-[[4-[(2,5-diamino-6-oxo-3H-pyrimidin-4-yl)carbamoylamino]benzoyl]amino]pentanedioic acid > InChI=1/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m0/s1/f/h20-23,25,29H,19H2 > C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)NC2=C(C(=O)N=C(N2)N)N > C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)NC2=C(C(=O)N=C(N2)N)N $$$$ SDF file of DB02359 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine 25 27 0 0 0 0 999 V2000 -1.0731 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -3.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 -2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 -1.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 -0.9118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 -0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 0.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 1.4056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6924 0.1681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6924 -0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 -1.0694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 -0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 8 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 5 25 4 0 0 0 0 19 25 4 0 0 0 0 M END > DB02359 > 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine > C18H23N5O2 > 341.4075 > 341.1852 > 9-butyl-8-[(2,5-dimethoxyphenyl)methyl]purin-6-amine > InChI=1/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)/f/h19H2 > CCCCN1C(=NC2=C1N=CN=C2N)CC3=C(C=CC(=C3)OC)OC > CCCCN1C(=NC2=C1N=CN=C2N)CC3=C(C=CC(=C3)OC)OC $$$$ SDF file of DB02360 Bis-Napthyl Beta-Ketophosphonic Acid 27 30 0 0 0 0 999 V2000 -0.3751 0.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 0.6569 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 0.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 1.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 -0.1681 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2646 -0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 -1.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 -0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 -0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 -0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -1.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 -1.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -1.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 -0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 -0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 4 0 0 0 0 8 17 4 0 0 0 0 5 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 18 27 4 0 0 0 0 22 27 4 0 0 0 0 M END > DB02360 > Bis-Napthyl Beta-Ketophosphonic Acid > C22H17O4P > 376.3417 > 376.0864 > [(1R)-1-naphthalen-1-yl-2-naphthalen-2-yl-2-oxoethyl]phosphonic acid > InChI=1/C22H17O4P/c23-21(18-13-12-15-6-1-2-8-17(15)14-18)22(27(24,25)26)20-11-5-9-16-7-3-4-10-19(16)20/h1-14,22H,(H2,24,25,26)/t22-/m1/s1/f/h24-25H > C1=CC=C2C=C(C=CC2=C1)C(=O)C(C3=CC=CC4=CC=CC=C43)P(=O)(O)O > C1=CC=C2C=C(C=CC2=C1)C(=O)[C@@H](C3=CC=CC4=CC=CC=C43)P(=O)(O)O $$$$ SDF file of DB02361 S-Methyl Thiocysteine Group 9 8 0 0 0 0 999 V2000 2.3816 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.2292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.1833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4763 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB02361 > S-Methyl Thiocysteine Group > C4H9NO2S2 > 167.2498 > 167.0075 > 2-amino-3-(methyldisulfanyl)propanoic acid > InChI=1/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H > CSSCC(N)C(O)=O > CSSC[C@@H](N)C(O)=O $$$$ SDF file of DB02362 4-Aminobenzoic Acid 10 10 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02362 > 4-Aminobenzoic Acid > C7H7NO2 > 137.136 > 137.0477 > 4-aminobenzoic acid > InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H > C1=CC(=CC=C1C(=O)O)N > C1=CC(=CC=C1C(=O)O)N $$$$ SDF file of DB02363 2'-Monophosphoadenosine-5'-Diphosphate 31 33 0 0 0 0 999 V2000 1.2329 -3.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -2.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -1.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2662 -1.5284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2662 -2.8632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 -2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 -0.7437 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0362 -0.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 0.5911 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2662 1.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 1.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 2.3319 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.0111 2.5869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5804 2.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 3.1165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 3.2881 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 2.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 3.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 0.3362 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9732 0.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -0.4888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9732 -0.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 -0.6382 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 -1.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 0.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 -0.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 M END > DB02363 > 2'-Monophosphoadenosine-5'-Diphosphate > C10H16N5O13P3 > 507.181 > 506.9957 > [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1/f/h17-18,20-21,23H,11H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O $$$$ SDF file of DB02364 2-Amino-3-(Diethoxy-Phosphoryloxy)-Propionic Acid 15 14 0 0 0 0 999 V2000 2.9357 -0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 0.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7553 -0.2941 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -1.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 0.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 1.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 -0.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 -0.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -0.3961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5429 -1.2127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 0.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -0.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB02364 > 2-Amino-3-(Diethoxy-Phosphoryloxy)-Propionic Acid > C7H16NO6P > 241.1788 > 241.0715 > 2-amino-3-[(diethoxyphosphoryl)oxy]propanoic acid > InChI=1/C7H16NO6P/c1-3-12-15(11,13-4-2)14-5-6(8)7(9)10/h6H,3-5,8H2,1-2H3,(H,9,10)/f/h9H > CCOP(=O)(OCC)OCC(N)C(O)=O > CCOP(=O)(OCC)OC[C@@H](N)C(O)=O $$$$ SDF file of DB02365 1,10-Phenanthroline 14 16 0 0 0 0 999 V2000 1.8882 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 0.3830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 -1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 1.2080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 4 14 4 0 0 0 0 9 14 4 0 0 0 0 M END > DB02365 > 1,10-Phenanthroline > C12H8N2 > 180.2053 > 180.0687 > 1,10-phenanthroline > InChI=1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H > C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1 > C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1 $$$$ SDF file of DB02366 CRA_10762 26 29 0 0 0 0 999 V2000 4.1586 0.8828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 2.1203 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7296 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 1.1377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 0.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -0.1972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 -0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 -0.3547 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 0.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 -0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 -0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.9587 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4439 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 M CHG 2 3 1 20 -1 M END > DB02366 > CRA_10762 > C20H16ClN4O+ > 363.8202 > 363.1013 > 2-[5-(amino-azaniumylidenemethyl)-6-chloro-2H-benzimidazol-3-ium-2-yl]-6-phenylphenolate > InChI=1/C20H15ClN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,20,26H,(H3,22,23)/p+1/fC20H16ClN4O/h26h,24H,22-23H2/q+1 > C1=CC=C(C=C1)C2=C(C(=CC=C2)C3[NH+]=C4C=C(C(=CC4=N3)Cl)C(=[NH2+])N)[O-] > C1=CC=C(C=C1)C2=C(C(=CC=C2)C3[NH+]=C4C=C(C(=CC4=N3)Cl)C(=[NH2+])N)[O-] $$$$ SDF file of DB02367 (1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine 28 29 0 0 0 0 999 V2000 -0.5154 -5.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2604 -4.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -4.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 -3.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 -2.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -2.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 -1.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3447 -0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 -0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 -1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 0.2883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 0.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 0.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 1.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9498 1.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9498 2.1529 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1651 2.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 1.7404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1448 1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 1.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 2.4548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 2.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 2.6378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 2.3022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 3.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 1.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 1.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 2 0 0 0 0 M END > DB02367 > (1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine > C16H25N3O7S2 > 435.5156 > 435.1134 > (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-methanesulfonamidopyrrolidine-2-carboxamide > InChI=1/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1/f/h17H > CCCCOC1=CC=C(C=C1)S(=O)(=O)N2CC(CC2C(=O)NO)NS(=O)(=O)C > CCCCOC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)NS(=O)(=O)C $$$$ SDF file of DB02368 N-Acetyl-L-Citrulline 15 14 0 0 0 0 999 V2000 -2.2323 -0.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2851 -0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 0.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 0.3659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1725 0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 1.4637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 0.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -1.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 -1.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB02368 > N-Acetyl-L-Citrulline > C8H15N3O4 > 217.2224 > 217.1063 > (2S)-2-acetamido-5-(carbamoylamino)pentanoic acid > InChI=1/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1/f/h10-11,13H,9H2 > CC(=O)NC(CCCNC(=O)N)C(=O)O > CC(=O)N[C@@H](CCCNC(=O)N)C(=O)O $$$$ SDF file of DB02369 3-Aza-2,3-Dihydrogeranyl Diphosphate 19 18 0 0 0 0 999 V2000 0.7781 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 -0.1147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 -0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -0.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 -0.6941 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.1123 -1.4773 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5941 0.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 -0.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 0.3729 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6116 0.2056 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9958 0.5401 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9709 1.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1279 -0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M CHG 3 7 -1 11 -1 12 -1 M END > DB02369 > 3-Aza-2,3-Dihydrogeranyl Diphosphate > C9H18NO7P2-3 > 314.1892 > 314.0559 > [2-(methyl-(4-methylpent-3-enyl)amino)ethoxy-oxidophosphoryl] phosphate > InChI=1/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/fC9H18NO7P2/q-3 > CC(=CCCN(C)CCOP(=O)([O-])OP(=O)([O-])[O-])C > CC(=CCCN(C)CCOP(=O)([O-])OP(=O)([O-])[O-])C $$$$ SDF file of DB02370 Nz-(1-Carboxyethyl)-Lysine 15 14 0 0 0 0 999 V2000 -2.1434 -1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.1925 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 0.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.1925 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1434 -1.0175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB02370 > Nz-(1-Carboxyethyl)-Lysine > C9H18N2O4 > 218.2502 > 218.1267 > 2-amino-6-[(1-carboxyethyl)amino]hexanoic acid > InChI=1/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/f/h12,14H > CC(NCCCCC(N)C(O)=O)C(O)=O > C[C@@H](NCCCC[C@H](N)C(O)=O)C(O)=O $$$$ SDF file of DB02371 2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid 14 13 0 0 0 0 999 V2000 -1.7862 -1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0884 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 0.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -0.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 M END > DB02371 > 2-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Ethanesulfonic Acid > C6H15NO6S > 229.2514 > 229.062 > 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid > InChI=1/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)/f/h11H > C(CS(=O)(=O)O)NC(CO)(CO)CO > C(CS(=O)(=O)O)NC(CO)(CO)CO $$$$ SDF file of DB02372 2,5-Dimethylpyrimidin-4-Amine 9 9 0 0 0 0 999 V2000 0.1588 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 2 9 4 0 0 0 0 M END > DB02372 > 2,5-Dimethylpyrimidin-4-Amine > C6H9N3 > 123.1558 > 123.0796 > 2,5-dimethylpyrimidin-4-amine > InChI=1/C6H9N3/c1-4-3-8-5(2)9-6(4)7/h3H,1-2H3,(H2,7,8,9)/f/h7H2 > CC1=CN=C(N=C1N)C > CC1=CN=C(N=C1N)C $$$$ SDF file of DB02373 Adenosine Monotungstate 23 25 0 0 0 0 999 V2000 1.0841 -3.3629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 -2.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7986 -2.1254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7986 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 -0.8879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -1.0455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 -1.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -2.3803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -2.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -0.2608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1850 0.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 1.0740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4150 1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 2.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 2.8148 0.0000 W 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 3.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 2.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 3.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 0.8191 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1220 1.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -0.0059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1220 -0.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB02373 > Adenosine Monotungstate > C10H15N5O7W > 501.0954 > 501.0481 > (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol; dihydroxy-oxotungsten > InChI=1/C10H13N5O4.2H2O.O.W/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);2*1H2;;/q;;;;+2/p-2/t4-,6-,7-,10-;;;;/m1..../s1/fC10H13N5O4.2HO.O.W/h11H2;2*1h;;/q;2*-1;;m/rC10H13N5O4.H2O3W/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-4(2)3/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1-2H/t4-,6-,7-,10-;/m1./s1/f/h11H2; > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O.O[W](=O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O.O[W](=O)O $$$$ SDF file of DB02374 Xylose-Derived Imidazole 12 13 0 0 0 0 999 V2000 1.6060 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8915 0.5500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1770 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5374 0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 -0.5299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5374 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 -0.6875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1770 -1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8915 -0.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6060 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB02374 > Xylose-Derived Imidazole > C7H10N2O3 > 170.1659 > 170.0691 > (6R,7S,8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol > InChI=1/C7H10N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h1-2,4-6,10-12H,3H2/t4-,5+,6-/m1/s1 > C1C(C(C(C2=NC=CN21)O)O)O > C1[C@H]([C@@H]([C@H](C2=NC=CN21)O)O)O $$$$ SDF file of DB02375 Myricetin 23 25 0 0 0 0 999 V2000 3.3860 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5281 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5281 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5281 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 4 0 0 0 0 12 13 4 0 0 0 0 2 13 4 0 0 0 0 10 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 14 22 4 0 0 0 0 9 23 1 0 0 0 0 M END > DB02375 > Myricetin > C15H10O8 > 318.2351 > 318.0376 > 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one > InChI=1/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H > C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O > C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O $$$$ SDF file of DB02376 D-Gluconhydroximo-1,5-Lactam 13 13 0 0 0 0 999 V2000 0.6046 -1.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.7615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6046 -0.3490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 0.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 0.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.8885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1099 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -0.3490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB02376 > D-Gluconhydroximo-1,5-Lactam > C6H12N2O5 > 192.1699 > 192.0746 > (3S,4S,5R,6R)-2-(hydroxyamino)-6-(hydroxymethyl)-3,4,5,6-tetrahydropyridine-3,4,5-triol > InChI=1/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5-/m1/s1/f/h8H > C(C1C(C(C(C(=N1)NO)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H](C(=N1)NO)O)O)O)O $$$$ SDF file of DB02377 Guanine 11 12 0 0 0 0 999 V2000 1.7520 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 M END > DB02377 > Guanine > C5H5N5O > 151.1261 > 151.0494 > 2-amino-3,7-dihydropurin-6-one > InChI=1/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/f/h7,9H,6H2 > C1=NC2=C(N1)C(=O)N=C(N2)N > C1=NC2=C(N1)C(=O)N=C(N2)N $$$$ SDF file of DB02378 MMI-175 52 53 0 0 0 0 999 V2000 1.7446 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -0.0569 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3303 -0.8763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8533 -1.4207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 -2.1183 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1754 -2.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 -2.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -2.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 -3.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -5.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 -5.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1955 -6.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 -6.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -6.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 -5.6969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 -5.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 -5.3226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1189 -4.2055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9596 -3.4048 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7366 -3.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 -2.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 -3.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 -2.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 -2.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -2.3077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 0.3934 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1332 -0.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 1.6188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8506 1.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 2.7162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 2.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 3.6899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1552 4.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 3.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 4.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 4.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2766 3.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 4.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 9 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 39 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 47 52 4 0 0 0 0 M END > DB02378 > MMI-175 > C38H62N6O8 > 730.9343 > 730.4629 > (4S,7S)-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide > InChI=1/C38H62N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h10-12,15-16,23-26,28-30,32-33,45H,8-9,13-14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28+,29+,30+,32+,33+/m1/s1/f/h39-44H > CC(C)CC(C(CC(C)C(=O)NC(C(C)C)C(=O)NCC1=CC=CC=C1)O)NC(=O)C2CC(=O)NCCCCCCOC(=O)NC(C(=O)N2)C(C)C > CC(C)C[C@@H]([C@H](C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC1=CC=CC=C1)O)NC(=O)[C@@H]2CC(=O)NCCCCCCOC(=O)N[C@H](C(=O)N2)C(C)C $$$$ SDF file of DB02379 Beta-D-Glucose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB02379 > Beta-D-Glucose > C6H12O6 > 180.1559 > 180.0634 > (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol > InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 > C(C1C(C(C(C(O1)O)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O $$$$ SDF file of DB02380 2'-Deoxyinosine 40 42 0 1 0 0 0 0 0999 V2000 5.0474 2.4965 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.4105 4.1900 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4025 -0.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 0.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 1.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 3.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 2.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 2.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 4.8604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0809 4.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1524 3.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.7173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.3267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 -0.4594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9889 -1.7667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9917 -0.1487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9405 -1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -0.7418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -2.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -0.0507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 -2.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5572 -1.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 1.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 0.5128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 -0.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4590 2.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0785 4.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8903 5.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 17 4 1 1 0 0 0 4 34 1 0 0 0 0 5 21 1 0 0 0 0 7 38 1 0 0 0 0 9 25 2 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 18 13 1 6 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 15 36 1 0 0 0 0 16 25 1 0 0 0 0 16 26 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 6 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 26 37 1 0 0 0 0 M END > DB02380 > 2'-Deoxyinosine > C10H14N4O10P2 > 412.1865 > 412.0185 > [(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h11,17-18,20H > C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)O)O $$$$ SDF file of DB02381 Nor-N-Omega-Hydroxy-L-Arginine 12 11 0 0 0 0 999 V2000 -1.2503 -0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.1031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5359 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 -0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB02381 > Nor-N-Omega-Hydroxy-L-Arginine > C5H12N4O3 > 176.1738 > 176.0909 > (2S)-2-amino-4-[[amino-(hydroxyamino)methylidene]amino]butanoic acid > InChI=1/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1/f/h9-10H,7H2/b8-5+ > C(CN=C(N)NO)C(C(=O)O)N > C(CN=C(N)NO)[C@@H](C(=O)O)N $$$$ SDF file of DB02382 Namn 22 23 0 0 0 0 999 V2000 -0.5598 -2.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 -1.5496 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4798 -1.2947 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1472 -1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 -0.4697 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3048 -0.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 -0.8822 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6148 -0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 -0.1677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 -0.1677 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.8523 -0.9927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 0.6573 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6773 -0.1677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 0.0153 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9009 -0.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4821 0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 1.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 2.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8885 2.4767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 2.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M CHG 2 12 -1 14 1 M END > DB02382 > Namn > C11H14NO9P > 335.2039 > 335.0406 > [(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate > InChI=1/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1/f/h15,17H > C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)O > C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)[O-])O)O)C(=O)O $$$$ SDF file of DB02383 Tolrestat 24 25 0 0 0 0 999 V2000 2.4709 -0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 -1.3234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 -0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1015 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 -0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1015 -1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 -0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 -1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 -2.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -2.1484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 -2.1484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 -2.9734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1015 1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 1.5641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 1.5641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 2.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 2.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 3.6266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB02383 > Tolrestat > C16H14F3NO3S > 357.3475 > 357.0646 > 2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methylamino]acetic acid > InChI=1/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)/f/h21H > CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC > CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC $$$$ SDF file of DB02384 (E)-2-Fluoro-P-Hydroxycinnamate 13 13 0 0 0 0 999 V2000 -0.3298 -2.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 0.6346 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.2846 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0992 2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 1 12 -1 M END > DB02384 > (E)-2-Fluoro-P-Hydroxycinnamate > C9H6FO3- > 181.1405 > 181.0301 > (E)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate > InChI=1/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/p-1/b8-5+/fC9H6FO3/q-1 > C1=CC(=CC=C1C=C(C(=O)[O-])F)O > C1=CC(=CC=C1\C=C(/C(=O)[O-])\F)O $$$$ SDF file of DB02385 Neopterin 18 19 0 0 0 0 999 V2000 2.9770 1.0771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 1.0771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 1.0771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -1.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -0.1604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -0.5729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3099 -1.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -0.1604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0243 0.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -0.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > DB02385 > Neopterin > C9H11N5O4 > 253.2147 > 253.0811 > 2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-1H-pteridin-4-one > InChI=1/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m0/s1/f/h13H,10H2 > C1=C(N=C2C(=N1)NC(=NC2=O)N)C(C(CO)O)O > C1=C(N=C2C(=N1)NC(=NC2=O)N)[C@@H]([C@H](CO)O)O $$$$ SDF file of DB02386 Leucine Phosphonic Acid 10 9 0 0 0 0 999 V2000 1.3154 0.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 -0.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 0.1475 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1041 0.9671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 -0.1803 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -0.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 0.5768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 -0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > DB02386 > Leucine Phosphonic Acid > C5H14NO3P > 167.1433 > 167.0711 > [(1R)-1-amino-3-methylbutyl]phosphonic acid > InChI=1/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/t5-/m1/s1/f/h7-8H > CC(C)CC(N)P(=O)(O)O > CC(C)C[C@H](N)P(=O)(O)O $$$$ SDF file of DB02387 3-Hydroxyphenylalanine 13 13 0 0 0 0 999 V2000 1.2091 -0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.9837 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2198 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 1.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -2.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -2.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 4 10 4 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB02387 > 3-Hydroxyphenylalanine > C9H11NO3 > 181.1885 > 181.0739 > (3R)-2-amino-3-hydroxy-3-phenylpropanoic acid > InChI=1/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7?,8-/m1/s1/f/h12H > C1=CC=C(C=C1)C(C(C(=O)O)N)O > C1=CC=C(C=C1)[C@H](C(C(=O)O)N)O $$$$ SDF file of DB02388 Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine 35 39 0 0 0 0 999 V2000 1.0635 -2.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 -1.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 -0.5286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 -0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 0.5513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 1.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0635 2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 3.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 3.9447 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 2.7185 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 1.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7011 0.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 0.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 0.1388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 -1.2901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 -1.2901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1761 -0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4136 -1.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1761 -2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7011 -0.5757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 -0.7586 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3871 -1.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 -2.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 -1.7285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 -0.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 -0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 8 15 4 0 0 0 0 7 16 4 0 0 0 0 4 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 21 29 4 0 0 0 0 17 29 4 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 M END > DB02388 > Cyclohexyl-{4-[5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine > C27H34Cl2N6 > 513.5051 > 512.2222 > N-cyclohexyl-4-[5-(3,4-dichlorophenyl)-2-piperidin-4-yl-3-propylimidazol-4-yl]pyrimidin-2-amine > InChI=1/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)/f/h32H > CCCN1C(=NC(=C1C2=NC(=NC=C2)NC3CCCCC3)C4=CC(=C(C=C4)Cl)Cl)C5CCNCC5 > CCCN1C(=NC(=C1C2=NC(=NC=C2)NC3CCCCC3)C4=CC(=C(C=C4)Cl)Cl)C5CCNCC5 $$$$ SDF file of DB02389 Phosphoglycolic Acid 9 8 0 0 0 0 999 V2000 1.3038 0.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 -0.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -0.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 0.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 -0.0728 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 -0.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 0.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 -0.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 M END > DB02389 > Phosphoglycolic Acid > C2H5O6P > 156.0313 > 155.9824 > 2-phosphonooxyacetic acid > InChI=1/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/f/h3,5-6H > C(C(=O)O)OP(=O)(O)O > C(C(=O)O)OP(=O)(O)O $$$$ SDF file of DB02390 5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide 24 26 0 0 0 0 999 V2000 1.4587 -3.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 -3.0766 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8877 -3.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 -1.0141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 -1.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 1.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 1.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 2.6984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 1.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8281 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8281 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 -0.6016 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 0.2234 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0298 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 16 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 9 24 4 0 0 0 0 13 24 4 0 0 0 0 M CHG 2 2 1 23 1 M END > DB02390 > 5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide > C18H21BrN4O+2 > 389.2895 > 388.0899 > 2-[(9-amino-5-bromoacridin-10-ium-4-carbonyl)amino]ethyl-dimethylazanium > InChI=1/C18H19BrN4O/c1-23(2)10-9-21-18(24)13-7-3-5-11-15(20)12-6-4-8-14(19)17(12)22-16(11)13/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)/p+2/fC18H21BrN4O/h21-23H,20H2/q+2 > C[NH+](C)CCNC(=O)C1=CC=CC2=C1[NH+]=C3C(=C2N)C=CC=C3Br > C[NH+](C)CCNC(=O)C1=CC=CC2=C1[NH+]=C3C(=C2N)C=CC=C3Br $$$$ SDF file of DB02391 2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One 19 20 0 0 0 0 999 V2000 3.1146 1.8720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 1.8720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 1.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 0.3796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 -1.3612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 -1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 -1.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 -2.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 -2.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -0.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 0.6345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 7 16 4 0 0 0 0 4 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 2 19 1 0 0 0 0 M END > DB02391 > 2-Amino-7-[2-(2-Hydroxy-1-Hydroxymethyl-Ethylamino)-Ethyl]-1,7-Dihydro-Purin-6-One > C10H16N6O3 > 268.2724 > 268.1284 > 2-amino-7-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-6,7-dihydro-1H-purin-6-one > InChI=1/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)/f/h15H,11H2 > NC1=NC2=C(N(CCNC(CO)CO)C=N2)C(=O)N1 > NC1=NC2=C(N(CCNC(CO)CO)C=N2)C(=O)N1 $$$$ SDF file of DB02392 2'3'-Dideoxyinosine 17 19 0 0 0 0 999 V2000 0.9695 -3.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 -2.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -1.8044 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4571 -1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 -0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -0.4695 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1875 -1.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 0.3151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 2.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 0.1576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 8 17 4 0 0 0 0 11 17 4 0 0 0 0 M END > DB02392 > 2'3'-Dideoxyinosine > C10H12N4O3 > 236.2273 > 236.0909 > 9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one > InChI=1/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1/f/h11H > C1CC(OC1CO)N2C=NC3=C2NC=NC3=O > C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC=NC3=O $$$$ SDF file of DB02393 D-Gluco-2,5-Anhydro-1-Deoxy-1-Phosphonohexitol-6-Phosphate 18 18 0 0 0 0 999 V2000 0.1173 -1.6856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2142 -0.8663 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9339 -0.4631 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6832 -0.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 0.3460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3328 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 0.7700 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 1.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 -0.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 0.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 0.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -0.3064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2008 -0.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7449 0.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -0.0083 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -0.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 0.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 -0.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 M END > DB02393 > D-Gluco-2,5-Anhydro-1-Deoxy-1-Phosphonohexitol-6-Phosphate > C6H14O10P2 > 308.1169 > 308.0062 > [(2R,3S,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methylphosphonic acid > InChI=1/C6H14O10P2/c7-5-3(1-15-18(12,13)14)16-4(6(5)8)2-17(9,10)11/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1/f/h9-10,12-13H > C(C1C(C(C(O1)CP(=O)(O)O)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@@H]([C@@H](O1)CP(=O)(O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB02394 Oxiranpseudoglucose 12 13 0 0 0 0 999 V2000 -1.3694 1.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.0344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.7906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -0.7906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 -1.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.0344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.4469 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB02394 > Oxiranpseudoglucose > C7H12O5 > 176.1672 > 176.0685 > (1S,2S,3R,4S,6R)-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol > InChI=1/C7H12O5/c8-2-7-4(12-7)1-3(9)5(10)6(7)11/h3-6,8-11H,1-2H2/t3-,4+,5+,6-,7+/m0/s1 > C1C(C(C(C2(C1O2)CO)O)O)O > C1[C@@H]([C@H]([C@@H]([C@]2([C@@H]1O2)CO)O)O)O $$$$ SDF file of DB02395 3-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol 21 23 0 0 0 0 999 V2000 0.7987 -1.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 -0.7605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2661 -0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 -1.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2409 0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 1.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 -1.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2409 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 0.7319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 1.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2093 0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 2 18 4 0 0 0 0 11 18 4 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 M END > DB02395 > 3-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol > C15H18N2O4 > 290.3144 > 290.1267 > 5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methylindole-4,7-dione > InChI=1/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3 > CN1C(=C(C2=C1C(=O)C=C(C2=O)N3CC3)CO)CCCO > CN1C(=C(C2=C1C(=O)C=C(C2=O)N3CC3)CO)CCCO $$$$ SDF file of DB02396 Methylethylamine 4 3 0 0 0 0 999 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > DB02396 > Methylethylamine > C3H9N > 59.1103 > 59.0735 > N-methylethanamine > InChI=1/C3H9N/c1-3-4-2/h4H,3H2,1-2H3 > CCNC > CCNC $$$$ SDF file of DB02397 O-(2-Acetamido-2-Deoxy-Alpha-D-Galactopyranosyl)-L-Serine 21 21 0 0 0 0 999 V2000 -0.4763 -1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -2.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -1.2179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.3929 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6671 0.0196 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3816 -0.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.8446 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3816 1.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.2571 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9526 2.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 2.4946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.0196 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4763 -0.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -0.3929 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9053 -1.2179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 0.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 -0.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > DB02397 > O-(2-Acetamido-2-Deoxy-Alpha-D-Galactopyranosyl)-L-Serine > C11H20N2O8 > 308.2851 > 308.122 > (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminopropanoic acid > InChI=1/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1/f/h13,18H > CC(=O)NC1C(C(C(OC1OCC(C(=O)O)N)CO)O)O > CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)O $$$$ SDF file of DB02398 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine 24 26 0 0 0 0 999 V2000 4.3761 -2.0109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 -2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -0.7734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 0.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1975 1.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 2.5266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 4 0 0 0 0 10 19 4 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 6 23 4 0 0 0 0 23 24 4 0 0 0 0 3 24 4 0 0 0 0 M END > DB02398 > 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine > C19H18N4O > 318.3724 > 318.1481 > N-[4-(aminomethyl)phenyl]-6-carbamimidoylnaphthalene-2-carboxamide > InChI=1/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)/f/h21,23H,22H2/b21-18- > C1=CC(=CC=C1CN)NC(=O)C2=CC3=C(C=C2)C=C(C=C3)C(=N)N > C1=CC(=CC=C1CN)NC(=O)C2=CC3=C(C=C2)C=C(C=C3)C(=N)N $$$$ SDF file of DB02399 L-Rhamnitol 11 10 0 0 0 0 999 V2000 -1.2990 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0135 0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5846 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB02399 > L-Rhamnitol > C6H14O5 > 166.1724 > 166.0841 > (2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol > InChI=1/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1 > CC(C(C(C(CO)O)O)O)O > C[C@@H]([C@@H]([C@H]([C@H](CO)O)O)O)O $$$$ SDF file of DB02400 5-Methoxy-1,2-Dimethyl-3-(4-Nitrophenoxymethyl)Indole-4,7-Dione 26 28 0 0 0 0 999 V2000 3.6707 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 0.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 2.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 3.0765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 2.0939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 2.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 -0.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 -0.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 -1.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 -2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 -1.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -3.3356 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5014 -3.9487 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8604 -3.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -0.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 12 24 4 0 0 0 0 7 24 4 0 0 0 0 24 25 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > DB02400 > 5-Methoxy-1,2-Dimethyl-3-(4-Nitrophenoxymethyl)Indole-4,7-Dione > C18H16N2O6 > 356.3294 > 356.1008 > 5-methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione > InChI=1/C18H16N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3 > CC1=C(C2=C(N1C)C(=O)C=C(C2=O)OC)COC3=CC=C(C=C3)[N+](=O)[O-] > CC1=C(C2=C(N1C)C(=O)C=C(C2=O)OC)COC3=CC=C(C=C3)[N+](=O)[O-] $$$$ SDF file of DB02401 4-Hydroxy-1,2,5-Oxadiazole-3-Carboxylic Acid 9 9 0 0 0 0 999 V2000 -1.0157 0.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 -0.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -0.9285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 -0.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -0.1864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 M END > DB02401 > 4-Hydroxy-1,2,5-Oxadiazole-3-Carboxylic Acid > C3H2N2O4 > 130.059 > 130.0015 > 4-oxo-1,2,5-oxadiazole-3-carboxylic acid > InChI=1/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)/f/h5,7H > C1(=NONC1=O)C(=O)O > C1(=NONC1=O)C(=O)O $$$$ SDF file of DB02402 5-(4-Methoxyphenoxy)-2,4-Quinazolinediamine 21 23 0 0 0 0 999 V2000 3.4022 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 -0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 1.9446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3135 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 1.9446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3135 0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 -0.5304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 8 19 4 0 0 0 0 12 19 4 0 0 0 0 6 20 4 0 0 0 0 20 21 4 0 0 0 0 3 21 4 0 0 0 0 M END > DB02402 > 5-(4-Methoxyphenoxy)-2,4-Quinazolinediamine > C15H14N4O2 > 282.2973 > 282.1117 > 5-(4-methoxyphenoxy)quinazoline-2,4-diamine > InChI=1/C15H14N4O2/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)/f/h16-17H2 > COC1=CC=C(C=C1)OC2=CC=CC3=C2C(=NC(=N3)N)N > COC1=CC=C(C=C1)OC2=CC=CC3=C2C(=NC(=N3)N)N $$$$ SDF file of DB02403 2-Fluoroaniline 8 8 0 0 0 0 999 V2000 0.1786 -1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.5156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 M END > DB02403 > 2-Fluoroaniline > C6H6FN > 111.1169 > 111.0484 > 2-fluoroaniline > InChI=1/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 > C1=CC=C(C(=C1)N)F > C1=CC=C(C(=C1)N)F $$$$ SDF file of DB02404 1-Deoxy-1-Thio-Heptaethylene Glycol 22 21 0 0 0 0 999 V2000 -7.5019 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > DB02404 > 1-Deoxy-1-Thio-Heptaethylene Glycol > C14H30O7S > 342.4488 > 342.1712 > 2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol > InChI=1/C14H30O7S/c15-1-2-16-3-4-17-5-6-18-7-8-19-9-10-20-11-12-21-13-14-22/h15,22H,1-14H2 > C(COCCOCCOCCOCCOCCOCCS)O > C(COCCOCCOCCOCCOCCOCCS)O $$$$ SDF file of DB02405 12-Bromododecanoic Acid 15 14 0 0 0 0 999 V2000 -3.6213 -1.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 0.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -0.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5349 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8028 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3202 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9073 0.0803 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > DB02405 > 12-Bromododecanoic Acid > C12H23BrO2 > 279.2138 > 278.0881 > 12-bromododecanoic acid > InChI=1/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)/f/h14H > C(CCCCCC(=O)O)CCCCCBr > C(CCCCCC(=O)O)CCCCCBr $$$$ SDF file of DB02406 N-Valeric Acid 7 6 0 0 0 0 999 V2000 1.9332 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB02406 > N-Valeric Acid > C5H10O2 > 102.1317 > 102.0681 > pentanoic acid > InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/f/h6H > CCCCC(=O)O > CCCCC(=O)O $$$$ SDF file of DB02407 6-O-Cyclohexylmethyl Guanine 18 20 0 0 0 0 999 V2000 1.9042 2.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 2.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 0.7305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 -1.4896 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9537 -1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 -2.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -2.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 0.9854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 9 18 4 0 0 0 0 2 18 4 0 0 0 0 M END > DB02407 > 6-O-Cyclohexylmethyl Guanine > C12H17N5O > 247.2963 > 247.1433 > 6-(cyclohexylmethoxy)-7H-purin-2-amine > InChI=1/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)/f/h14H,13H2 > C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)N > C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)N $$$$ SDF file of DB02408 (3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol 14 14 0 0 0 0 999 V2000 -3.2899 0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 0.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 -0.5435 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9824 -1.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 0.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 0.4162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 0.5164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8789 0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 M END > DB02408 > (3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol > C10H22N2O2 > 202.2939 > 202.1681 > (3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol > InChI=1/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1 > CCCCC(C(CNC1CC1)(O)O)N > CCCC[C@@H](C(CNC1CC1)(O)O)N $$$$ SDF file of DB02409 (1r,4s)-2-Azabornane 10 11 0 0 0 0 999 V2000 0.3283 -1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 -0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -0.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9414 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 0.1932 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2543 0.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 0.8484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 M END > DB02409 > (1r,4s)-2-Azabornane > C9H17N > 139.238 > 139.1361 > (1R,4S)-1,7,7-trimethyl-6-azabicyclo[2.2.1]heptane > InChI=1/C9H17N/c1-8(2)7-4-5-9(8,3)10-6-7/h7,10H,4-6H2,1-3H3/t7-,9-/m1/s1 > CC1(C2CCC1(NC2)C)C > CC1([C@@H]2CC[C@]1(NC2)C)C $$$$ SDF file of DB02410 2-Acetyl-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-4-Methyl-5-(4,6,6-Trihydroxy-3,5-Dioxa-4,6-Diphosphahex-1-Yl)Thiazolium Inner Salt P,P'-Dioxide 29 30 0 0 0 0 999 V2000 -1.7349 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 -1.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -2.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 -0.7628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 0.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 0.6965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 0.3609 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.2895 1.1146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 -0.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 0.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 -0.7951 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6143 -0.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 -0.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 -1.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 -0.3503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 -0.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3954 0.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3954 1.7931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2204 1.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 1.0786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2204 0.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 -0.3503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 6 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 4 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 22 28 4 0 0 0 0 28 29 1 0 0 0 0 M END > DB02410 > 2-Acetyl-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-4-Methyl-5-(4,6,6-Trihydroxy-3,5-Dioxa-4,6-Diphosphahex-1-Yl)Thiazolium Inner Salt P,P'-Dioxide > C14H21N4O8P2S+ > 467.3511 > 467.0555 > 2-[2-acetyl-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate > InChI=1/C14H20N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1/fC14H21N4O8P2S/h20-21,23H,15H2/q+1 > CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(=O)C)CCOP(=O)(O)OP(=O)(O)O > CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(=O)C)CCOP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB02411 2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2 81 83 0 1 0 0 0 0 0999 V2000 8.7851 -2.6853 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 -1.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2851 -1.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2851 -3.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 -0.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8967 4.6983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 3.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 -0.1965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9191 -2.1853 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2094 0.8017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 2.7933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 0.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0531 0.3147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0531 -0.6853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9191 -1.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0531 -2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8967 0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0531 -3.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 -4.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8967 1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 1.6454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6511 -3.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 -3.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 -5.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7403 2.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0531 2.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5172 -2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6511 -4.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7403 3.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0531 3.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8967 3.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 4.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2094 4.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3832 -3.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5172 -4.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0531 5.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3832 -4.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3602 -0.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0531 -1.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1311 -0.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8410 -2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4425 -2.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 0.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5073 0.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2651 -4.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 -3.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7240 -4.4953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0490 0.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 -1.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 2.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 -4.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 -3.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 -3.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8070 -5.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 -5.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 -5.1854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2773 1.9529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5161 1.9529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 1.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 2.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 2.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5172 -2.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1142 -4.4953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2773 3.5471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5161 3.5471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 4.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 5.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0490 5.2972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9974 4.1157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9201 -2.8753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5172 -5.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6545 5.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 5.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9201 -4.4953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -0.0924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 14 2 1 1 0 0 0 2 54 1 0 0 0 0 5 21 2 0 0 0 0 6 33 1 0 0 0 0 6 40 1 0 0 0 0 7 34 2 0 0 0 0 8 39 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 10 53 1 0 0 0 0 11 22 1 0 0 0 0 11 34 1 0 0 0 0 11 66 1 0 0 0 0 12 39 1 0 0 0 0 12 80 1 0 0 0 0 12 81 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 6 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 52 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 22 28 1 6 0 0 0 22 55 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 31 1 0 0 0 0 26 62 1 0 0 0 0 27 32 2 0 0 0 0 27 63 1 0 0 0 0 28 39 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 37 1 0 0 0 0 29 67 1 0 0 0 0 30 38 2 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 40 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 41 2 0 0 0 0 37 75 1 0 0 0 0 38 41 1 0 0 0 0 38 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 M END > DB02411 > 2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2 > C29H40N4O7S > 588.7155 > 588.2618 > 2-[(3S,6S)-3-[(1R)-1-hydroxy-2-(3-methylbutyl-phenylsulfonylamino)ethyl]-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-6-yl]acetamide > InChI=1/C29H40N4O7S/c1-20(2)14-15-33(41(38,39)23-7-4-3-5-8-23)19-26(34)24-17-21-10-12-22(13-11-21)40-16-6-9-28(36)31-25(18-27(30)35)29(37)32-24/h3-5,7-8,10-13,20,24-26,34H,6,9,14-19H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)/t24-,25-,26+/m0/s1/f/h31-32H,30H2 > CC(C)CCN(CC(C1CC2=CC=C(C=C2)OCCCC(=O)NC(C(=O)N1)CC(=O)N)O)S(=O)(=O)C3=CC=CC=C3 > CC(C)CCN(C[C@H]([C@@H]1CC2=CC=C(C=C2)OCCCC(=O)N[C@H](C(=O)N1)CC(=O)N)O)S(=O)(=O)C3=CC=CC=C3 $$$$ SDF file of DB02412 Tetrahydropyran 6 6 0 0 0 0 999 V2000 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 M END > DB02412 > Tetrahydropyran > C5H10O > 86.1323 > 86.0732 > oxane > InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2 > C1CCOCC1 > C1CCOCC1 $$$$ SDF file of DB02413 Hydroxyethylcysteine 10 9 0 0 0 0 999 V2000 -0.8680 -0.9632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -0.1409 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0543 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.2584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 0.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 1.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 -0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02413 > Hydroxyethylcysteine > C5H11NO3S > 165.2107 > 165.046 > 2-amino-3-[(2-hydroxyethyl)sulfanyl]propanoic acid > InChI=1/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/f/h8H > NC(CSCCO)C(O)=O > N[C@@H](CSCCO)C(O)=O $$$$ SDF file of DB02414 (3s,8ar)-3-(1h-Imidazol-5-Ylmethyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione 17 19 0 0 0 0 999 V2000 -0.6002 -1.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 -0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 -0.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 0.3459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8288 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5433 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -0.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 -0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 0.0683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 1.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 0.3459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 -0.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -0.4791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 13 17 1 0 0 0 0 M END > DB02414 > (3s,8ar)-3-(1h-Imidazol-5-Ylmethyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione > C11H14N4O2 > 234.2545 > 234.1117 > (3S,8aS)-3-(3H-imidazol-4-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione > InChI=1/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1/f/h13-14H > C1CC2C(=O)NC(C(=O)N2C1)CC3=CN=CN3 > C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CN=CN3 $$$$ SDF file of DB02415 N-Octyl-2-Hydroxyethyl Sulfoxide 13 12 0 0 0 0 999 V2000 4.0681 -0.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3329 -0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -0.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 0.2132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 1.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8019 -0.0864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB02415 > N-Octyl-2-Hydroxyethyl Sulfoxide > C10H22O2S > 206.346 > 206.134 > 2-[(R)-octylsulfinyl]ethanol > InChI=1/C10H22O2S/c1-2-3-4-5-6-7-9-13(12)10-8-11/h11H,2-10H2,1H3/t13-/m1/s1 > CCCCCCCCS(=O)CCO > CCCCCCCC[S@@](=O)CCO $$$$ SDF file of DB02416 2-Ribofuranosyl-3-Iodo-2,3-Dihydro-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine 20 22 0 0 0 0 999 V2000 1.2597 -2.6025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -1.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 -1.3650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -0.1275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -0.2850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -0.9525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -1.6199 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4943 -2.4045 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 0.4996 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0094 1.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 1.8345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2394 2.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 2.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 1.5795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9464 2.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 0.7545 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9464 0.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 11 4 0 0 0 0 6 11 4 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > DB02416 > 2-Ribofuranosyl-3-Iodo-2,3-Dihydro-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine > C10H14IN5O4 > 395.1537 > 395.009 > (2R,3R,4S,5R)-2-(4-amino-3-iodo-2,3-dihydropyrazolo[5,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol > InChI=1/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7?,10-/m1/s1/f/h12H2 > C1=NC2=C(C(NN2C3C(C(C(O3)CO)O)O)I)C(=N1)N > C1=NC2=C(C(NN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)I)C(=N1)N $$$$ SDF file of DB02417 2,4,6-Tribromophenol 10 10 0 0 0 0 999 V2000 -0.0000 -1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6600 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8150 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6600 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 2 9 4 0 0 0 0 9 10 1 0 0 0 0 M END > DB02417 > 2,4,6-Tribromophenol > C6H3Br3O > 330.7994 > 327.7734 > 2,4,6-tribromophenol > InChI=1/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H > C1=C(C=C(C(=C1Br)O)Br)Br > C1=C(C=C(C(=C1Br)O)Br)Br $$$$ SDF file of DB02418 (R,R)-2,3-Butanediol 6 5 0 0 0 0 999 V2000 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > DB02418 > (R,R)-2,3-Butanediol > C4H10O2 > 90.121 > 90.0681 > (2R,3R)-butane-2,3-diol > InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1 > CC(C(C)O)O > C[C@H]([C@@H](C)O)O $$$$ SDF file of DB02419 Ethyl Oxo(Piperidin-1-Yl)Acetate 13 13 0 0 0 0 999 V2000 1.0442 -2.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -0.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -0.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 0.5394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 M END > DB02419 > Ethyl Oxo(Piperidin-1-Yl)Acetate > C9H15NO3 > 185.2203 > 185.1052 > ethyl 2-oxo-2-piperidin-1-ylacetate > InChI=1/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3 > CCOC(=O)C(=O)N1CCCCC1 > CCOC(=O)C(=O)N1CCCCC1 $$$$ SDF file of DB02420 [[4-(Aminomethyl)Phenyl]Amino]Oxo-Acetic Acid, 14 14 0 0 0 0 999 V2000 0.3572 -2.8580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 13 4 0 0 0 0 13 14 4 0 0 0 0 3 14 4 0 0 0 0 M END > DB02420 > [[4-(Aminomethyl)Phenyl]Amino]Oxo-Acetic Acid, > C9H10N2O3 > 194.1873 > 194.0691 > 2-[[4-(aminomethyl)phenyl]amino]-2-oxoacetic acid > InChI=1/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)/f/h11,13H > C1=CC(=CC=C1CN)NC(=O)C(=O)O > C1=CC(=CC=C1CN)NC(=O)C(=O)O $$$$ SDF file of DB02421 Uridine-5'-Diphosphate-Mannose 36 38 0 0 0 0 999 V2000 -4.1516 -2.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 -1.6578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5377 -2.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -2.0993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1787 -2.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -2.5409 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.2002 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -1.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -2.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -1.5848 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.4748 -1.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 -1.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 -0.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 0.5976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4326 0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 1.6775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6480 1.9325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3931 2.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 1.2650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6619 1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 2.1624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 1.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 3.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 3.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 3.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 -1.3147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6688 -1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -0.7016 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7729 0.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -0.8732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3868 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > DB02421 > Uridine-5'-Diphosphate-Mannose > C15H24N2O17P2 > 566.3018 > 566.055 > [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate > InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12+,13-,14-/m1/s1/f/h16,26,28H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O $$$$ SDF file of DB02422 Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside 24 25 0 0 0 0 999 V2000 2.0541 -2.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -1.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -0.8766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0541 -0.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 0.3609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7686 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 0.7734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3396 1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.3609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0893 0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -0.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0893 -0.8766 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -0.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8038 0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 0.7734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5183 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 2.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 0.3609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9472 0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -0.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9472 -0.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -0.8766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5183 -1.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > DB02422 > Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside > C13H24O10S > 372.3887 > 372.109 > (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12+,13-/m1/s1 > COC1C(C(C(C(O1)CO)O)O)SC2C(C(C(C(O2)CO)O)O)O > CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)S[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O $$$$ SDF file of DB02423 Thiopyrophosphate 9 8 0 0 0 0 999 V2000 1.4289 0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0458 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0458 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.1270 -0.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.6686 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 -1.4289 0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 M CHG 1 8 -1 M END > DB02423 > Thiopyrophosphate > H4O6P2S > 194.0407 > 193.9204 > dihydroxyphosphinothioyl dihydrogen phosphate > InChI=1/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)/f/h1-2,4-5H > OP(=O)(O)OP(=S)(O)O > OP(=O)(O)OP(=S)(O)O $$$$ SDF file of DB02424 Geldanamycin 40 41 0 0 0 0 999 V2000 -0.3414 -3.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 -3.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 -2.4615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2576 -2.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 -2.1936 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2321 -3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 -1.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 -0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 -0.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 -1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 0.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 1.2187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 1.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 2.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 2.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 2.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 1.4192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6206 1.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 2.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 0.7210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2663 1.0211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 2.6347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2981 2.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5861 -0.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 -0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 -1.5867 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7700 -2.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 -2.1433 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9343 -2.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4206 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 3.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -0.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 26 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 31 37 1 0 0 0 0 19 38 1 0 0 0 0 15 39 1 0 0 0 0 8 39 1 0 0 0 0 39 40 2 0 0 0 0 M END > DB02424 > Geldanamycin > C29H40N2O9 > 560.6359 > 560.2734 > [(3R,5R,6S,7R,8E,10R,11R,12Z,14E)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate > InChI=1/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8+,16-9+,18-13+/t15-,17-,22-,23-,24+,26-/m1/s1/f/h31H,30H2 > CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC > C[C@H]1C[C@H]([C@H]([C@@H](\C=C(\[C@H]([C@@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)/C)C)O)OC $$$$ SDF file of DB02425 Hexadecyl Octanoate 26 25 0 0 0 0 999 V2000 8.7110 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9966 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2821 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8532 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1387 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 0.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -0.9995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1494 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8639 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2928 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0073 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7218 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4363 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > DB02425 > Hexadecyl Octanoate > C24H48O2 > 368.6367 > 368.3654 > hexadecyl octanoate > InChI=1/C24H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-26-24(25)22-20-18-8-6-4-2/h3-23H2,1-2H3 > CCCCCCCCCCCCCCCCOC(=O)CCCCCCC > CCCCCCCCCCCCCCCCOC(=O)CCCCCCC $$$$ SDF file of DB02426 Carboxyatractyloside 52 56 0 0 0 0 999 V2000 -4.5512 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2704 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8328 -1.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 -0.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 -0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3417 0.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 -0.3681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 0.2520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7182 0.0383 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7320 -0.7650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 -0.9314 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7422 -0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 -0.8840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3014 0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 -0.5316 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0442 0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7978 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 0.1742 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8073 -0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 -1.0422 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8806 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 -1.7280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8194 -2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 -1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 -2.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8277 -3.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 -3.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 -2.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6033 -2.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3475 -3.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 -1.0664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0511 -1.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9485 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 0.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 1.4181 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3404 1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 1.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 2.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1465 1.6330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2297 2.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8866 3.1988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 3.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 3.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 1.0496 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5160 1.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9491 2.0119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 1.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 2.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 2.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 11 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 20 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 18 34 1 0 0 0 0 34 35 2 0 0 0 0 9 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 43 46 2 0 0 0 0 41 47 1 0 0 0 0 8 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 49 52 2 0 0 0 0 M END > DB02426 > Carboxyatractyloside > C31H44K2O18S2 > 846.9969 > 846.1243 > 7-{[6-(hydroperoxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid > InChI=1/C31H46O18S2.2K/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38;;/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/t16-,17?,18u,19u,20u,22?,23?,24?,25-,26?,29-,30+;;/m1../s1/fC31H44O18S2.2K/h39,42H;;/q-2;2m > CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)[O-])C(=O)[O-])C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O.[K+].[K+] > CC(C)CC(=O)OC1C(C(C(OC1OC2C[C@@]3(C4CC[C@@H]5C[C@]4(CCC3C(C2)(C(=O)[O-])C(=O)[O-])[C@@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O.[K+].[K+] $$$$ SDF file of DB02427 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline 25 27 0 0 0 0 999 V2000 2.6293 -3.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -2.9865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -2.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 0.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 0.3135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 0.7260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -0.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 16 23 4 0 0 0 0 23 24 4 0 0 0 0 13 24 4 0 0 0 0 9 25 4 0 0 0 0 3 25 4 0 0 0 0 M END > DB02427 > 2,4-Diamino-6-[N-(2',5'-Dimethoxybenzyl)-N-Methylamino]Quinazoline > C18H21N5O2 > 339.3916 > 339.1695 > N6-[(2,5-dimethoxyphenyl)methyl]-N6-methylquinazoline-2,4,6-triamine > InChI=1/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)/f/h19-20H2 > CN(CC1=C(C=CC(=C1)OC)OC)C2=CC3=C(C=C2)N=C(N=C3N)N > CN(CC1=C(C=CC(=C1)OC)OC)C2=CC3=C(C=C2)N=C(N=C3N)N $$$$ SDF file of DB02428 Quinaldic Acid 13 14 0 0 0 0 999 V2000 1.5938 -1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 M END > DB02428 > Quinaldic Acid > C10H7NO2 > 173.1681 > 173.0477 > quinoline-2-carboxylic acid > InChI=1/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/f/h12H > C1=CC=C2C(=C1)C=CC(=N2)C(=O)O > C1=CC=C2C(=C1)C=CC(=N2)C(=O)O $$$$ SDF file of DB02429 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide 21 22 0 0 0 0 999 V2000 0.0085 -2.9857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -2.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 -2.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -3.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -2.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -0.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -0.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 0.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 0.7268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 1.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 1.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 2.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 3.2018 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 3.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 2.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 M END > DB02429 > 4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide > C14H13FN2O3S > 308.328 > 308.0631 > N-[(4-fluorophenyl)methyl]-4-sulfamoylbenzamide > InChI=1/C14H13FN2O3S/c15-12-5-1-10(2-6-12)9-17-14(18)11-3-7-13(8-4-11)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)/f/h17H,16H2 > C1=CC(=CC=C1CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N)F > C1=CC(=CC=C1CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N)F $$$$ SDF file of DB02430 Trehalose-6-Phosphate 27 28 0 0 0 0 999 V2000 -0.8203 -1.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 -0.2444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8203 0.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 0.9931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1058 1.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 0.9931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6086 0.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 -0.2444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3231 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 -1.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 -2.3069 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -2.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 -2.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 -3.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 0.1681 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7520 -0.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 0.9931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7520 1.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 1.4056 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3231 2.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 1.4056 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5348 2.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 0.9931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9637 1.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 0.1681 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9637 -0.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > DB02430 > Trehalose-6-Phosphate > C12H23O14P > 422.2764 > 422.0825 > [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate > InChI=1/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1/f/h20-21H > C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O)O $$$$ SDF file of DB02431 Cytidine-5'-Triphosphate 29 30 0 0 0 0 999 V2000 -2.7755 -3.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 -2.5826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 -1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -1.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0107 -1.1849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 -1.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0726 -2.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -0.4003 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9711 -0.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 0.6796 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3037 1.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1174 1.3139 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.6325 1.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 0.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 1.4633 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.8741 2.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 0.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 1.1277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3785 0.3073 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 0.3935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 0.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -0.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 0.9346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0107 1.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 0.2671 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0657 0.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 9 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > DB02431 > Cytidine-5'-Triphosphate > C9H16N3O14P3 > 483.1563 > 482.9845 > [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate > InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/f/h16-17,19,21H,10H2 > C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O > C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O $$$$ SDF file of DB02432 RU90395 48 51 0 0 0 0 999 V2000 -1.9207 -4.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -3.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 -2.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3497 -3.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 -2.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 -0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 -0.8744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4918 -1.6994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 -2.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 -1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 -2.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 0.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 -0.8744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -0.4619 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3333 -0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 -0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 0.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 2.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 2.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 2.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 3.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 3.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 3.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1961 4.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5616 4.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 5.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5141 5.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 4.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 0.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 0.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 -0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3497 -0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3497 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0642 -2.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 -2.8264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4767 -1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3017 -1.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0642 -0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 -2.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 -3.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4931 -2.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 27 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 22 36 1 0 0 0 0 17 36 1 0 0 0 0 36 37 2 0 0 0 0 7 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 5 40 4 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 41 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 M END > DB02432 > RU90395 > C35H36FN3O9 > 661.6734 > 661.2436 > 2-[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-methoxycarbonylphenyl]-2-fluoropropanedioic acid > InChI=1/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m0/s1/f/h37-38,44,46H > CC(=O)NC(CC1=CC(=C(C=C1)C(C(=O)O)(C(=O)O)F)C(=O)OC)C(=O)NC2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 > CC(=O)N[C@@H](CC1=CC(=C(C=C1)C(C(=O)O)(C(=O)O)F)C(=O)OC)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 $$$$ SDF file of DB02433 {[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid 25 24 0 0 0 0 999 V2000 -3.1723 0.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 1.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 1.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 -0.1155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 -0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -0.1155 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3144 0.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 -0.5280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4001 -1.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 -0.1155 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1146 0.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 -0.5280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8290 -1.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 -0.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -0.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -0.1155 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 0.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 -0.8300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 0.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 -0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 -0.1155 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5848 -0.8300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 0.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 0.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 M END > DB02433 > {[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid > C9H23NO13P2 > 415.2253 > 415.0645 > [2,2-dihydroxyethyl-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexyl]amino]methylphosphonic acid > InChI=1/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8-,9-/m1/s1/f/h17-18,20-21H > C(C(C(C(C(COP(=O)(O)O)O)O)O)O)N(CC(O)O)CP(=O)(O)O > C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)N(CC(O)O)CP(=O)(O)O $$$$ SDF file of DB02434 4-(2-Thienyl)Butyric Acid 11 11 0 0 0 0 999 V2000 -1.7428 -1.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 0.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -0.4995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 M END > DB02434 > 4-(2-Thienyl)Butyric Acid > C8H10O2S > 170.2288 > 170.0402 > 4-thiophen-2-ylbutanoic acid > InChI=1/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)/f/h9H > C1=CSC(=C1)CCCC(=O)O > C1=CSC(=C1)CCCC(=O)O $$$$ SDF file of DB02435 Aminomethylcyclohexane 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 M CHG 1 1 1 M END > DB02435 > Aminomethylcyclohexane > C7H16N+ > 114.2086 > 114.1283 > cyclohexylmethylazanium > InChI=1/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2/p+1/fC7H16N/h8H/q+1 > C1CCC(CC1)C[NH3+] > C1CCC(CC1)C[NH3+] $$$$ SDF file of DB02436 2-{4-[(2s)-2-[({[(1s)-1-Carboxy-2-Phenylethyl]Amino}Carbonyl)Amino]-3-Oxo-3-(Pentylamino)Propyl]Phenoxy}Malonic Acid 39 40 0 0 0 0 999 V2000 3.3708 3.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 3.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 0.6663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -0.5712 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2015 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 3.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 3.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 3.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 2.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 3.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 4.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 4.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 4.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -1.3962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 -1.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 -2.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 -3.0462 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9160 -3.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -4.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3449 -3.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 -4.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 -5.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3449 -5.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -5.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -2.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -1.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3449 -3.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 14 23 4 0 0 0 0 23 24 4 0 0 0 0 11 24 4 0 0 0 0 9 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 29 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 M END > DB02436 > 2-{4-[(2s)-2-[({[(1s)-1-Carboxy-2-Phenylethyl]Amino}Carbonyl)Amino]-3-Oxo-3-(Pentylamino)Propyl]Phenoxy}Malonic Acid > C27H33N3O9 > 543.5656 > 543.2217 > 2-[4-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid > InChI=1/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/t20-,21-/m0/s1/f/h28-30,32,34,36H > CCCCCNC(=O)C(CC1=CC=C(C=C1)OC(C(=O)O)C(=O)O)NC(=O)NC(CC2=CC=CC=C2)C(=O)O > CCCCCNC(=O)[C@H](CC1=CC=C(C=C1)OC(C(=O)O)C(=O)O)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O $$$$ SDF file of DB02437 (5r)-5-Amino-6-Hydroxyhexylcarbamic Acid 12 11 0 0 0 0 999 V2000 1.8969 0.7395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 -0.0839 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5307 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 -0.1753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 0.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7473 -0.2668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 1.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1733 -0.1753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB02437 > (5r)-5-Amino-6-Hydroxyhexylcarbamic Acid > C7H16N2O3 > 176.2135 > 176.1161 > (5-amino-6-hydroxyhexyl)carbamic acid > InChI=1/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/f/h11H > NC(CO)CCCCNC(O)=O > N[C@H](CO)CCCCNC(O)=O $$$$ SDF file of DB02438 3-O-Methylfructose in Linear Form 13 12 0 0 0 0 999 V2000 -0.8764 1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 0.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 0.1175 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4121 -0.3524 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3443 -1.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2259 0.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8362 -0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 -0.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -1.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -0.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB02438 > 3-O-Methylfructose in Linear Form > C7H14O6 > 194.1825 > 194.079 > (3S,4R,5R)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one > InChI=1/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h4,6-10,12H,2-3H2,1H3/t4-,6-,7-/m1/s1 > COC(C(C(CO)O)O)C(=O)CO > CO[C@@H]([C@@H]([C@@H](CO)O)O)C(=O)CO $$$$ SDF file of DB02439 Rapamycin Immunosuppressant Drug 69 73 0 0 0 0 999 V2000 -2.2953 -6.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 -6.2649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2617 -5.4593 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6533 -4.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8293 -4.0938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6186 -3.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 -4.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0482 -5.2114 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.6570 -5.7695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 -3.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 -2.6989 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1515 -2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7572 -2.1176 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1423 -2.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 -3.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -3.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 -3.2963 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3092 -4.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 -3.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -3.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -4.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 -2.9954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9980 -3.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 -2.5550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9629 -3.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 -4.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 -1.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 -2.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4949 -1.2478 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2940 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7776 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 0.3583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7232 0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 2.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6011 3.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 3.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 4.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 4.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 4.2559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5782 4.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 4.0461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5202 4.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 4.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 4.1693 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1802 4.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 3.2746 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2762 3.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 3.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 2.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 2.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 2.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 0.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2067 0.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 -0.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 0.1021 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5588 -0.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 -1.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2256 -1.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 5.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 5.5964 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 6.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 6.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 6.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 5.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 43 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 55 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 13 63 1 0 0 0 0 41 64 1 0 0 0 0 64 65 4 0 0 0 0 65 66 4 0 0 0 0 66 67 1 0 0 0 0 66 68 4 0 0 0 0 68 69 4 0 0 0 0 64 69 4 0 0 0 0 M END > DB02439 > Rapamycin Immunosuppressant Drug > C51H79NO13 > 914.1719 > 913.5551 > (16Z,24Z,26Z,28Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-(5-methylthiophen-2-yl)-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone > InChI=1/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11-,16-12+,31-17+,35-25-/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 > CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC > C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC $$$$ SDF file of DB02440 N-Octane 8 7 0 0 0 0 999 V2000 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > DB02440 > N-Octane > C8H18 > 114.2285 > 114.1409 > octane > InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 > CCCCCCCC > CCCCCCCC $$$$ SDF file of DB02441 2-Butyl-5,6-Dihydro-1h-Imidazo[4,5-D]Pyridazine-4,7-Dione 15 16 0 0 0 0 999 V2000 3.1578 1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 0.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 0.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 0.4769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 0.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 -0.6030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 -1.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 -1.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -0.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 -0.8580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 7 14 4 0 0 0 0 14 15 4 0 0 0 0 5 15 4 0 0 0 0 M END > DB02441 > 2-Butyl-5,6-Dihydro-1h-Imidazo[4,5-D]Pyridazine-4,7-Dione > C9H12N4O2 > 208.2172 > 208.096 > 2-butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione > InChI=1/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)/f/h10,12-13H > CCCCC1=NC2=C(N1)C(=O)NNC2=O > CCCCC1=NC2=C(N1)C(=O)NNC2=O $$$$ SDF file of DB02442 Dioxyselenocysteine 9 8 0 0 0 0 999 V2000 -0.4206 -0.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.0546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4311 0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -0.2185 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB02442 > Dioxyselenocysteine > C3H7NO4Se > 200.052 > 200.954 > 2-amino-3-selenonylpropanoic acid > InChI=1/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2,9H,1,4H2,(H,5,6)/f/h5H > NC(C[Se](=O)=O)C(O)=O > N[C@@H](C[Se](=O)=O)C(O)=O $$$$ SDF file of DB02443 Methicillin Acyl-Serine 33 34 0 0 0 0 999 V2000 -2.9473 1.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 1.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1601 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 -0.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 -2.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0982 -0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 0.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 -0.5939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 -0.4223 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3227 0.3623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1073 0.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 1.4422 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7748 1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 2.7476 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5284 1.5916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 1.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 2.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 2.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1622 1.0297 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 -1.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 -1.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -0.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 -1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -1.3055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0407 -0.5209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3378 -1.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 -2.7032 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1448 -1.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 4 0 0 0 0 3 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 15 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M CHG 2 19 -1 32 -1 M END > DB02443 > Methicillin Acyl-Serine > C20H27N3O9S > 485.5081 > 485.1468 > 2-[2-(2-amino-2-carboxylatoethoxy)-1-[(2,6-dimethoxyphenyl)formamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate > InChI=1/C20H27N3O9S/c1-20(2)14(18(27)28)23-16(33-20)13(19(29)32-8-9(21)17(25)26)22-15(24)12-10(30-3)6-5-7-11(12)31-4/h5-7,9,13-14,16,23H,8,21H2,1-4H3,(H,22,24)(H,25,26)(H,27,28)/p-2/fC20H25N3O9S/h22H/q-2 > COC1=CC=CC(OC)=C1C(=O)NC(C2NC(C([O-])=O)C(C)(C)S2)C(=O)OCC(N)C([O-])=O > COC1=CC=CC(OC)=C1C(=O)N[C@@H]([C@H]2N[C@@H](C([O-])=O)C(C)(C)S2)C(=O)OC[C@@H](N)C([O-])=O $$$$ SDF file of DB02444 Icrf-187 19 20 0 0 0 0 999 V2000 1.0153 0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 -0.2171 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4136 0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 1.0204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 2.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 2.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 2.6704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 2.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 2.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 -1.0421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 -2.6921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 -2.6921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -2.6921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 M END > DB02444 > Icrf-187 > C11H16N4O4 > 268.2691 > 268.1172 > 4-[(2S)-1-(3,5-dioxopiperazin-1-yl)propan-2-yl]piperazine-2,6-dione > InChI=1/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1/f/h12-13H > CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2 > C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2 $$$$ SDF file of DB02445 2-Deoxy-2-Amino Glucitol-6-Phosphate 16 15 0 0 0 0 999 V2000 1.8551 1.0749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 0.2516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6474 -0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 0.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -0.2058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2742 -1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 0.1601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4291 0.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.2973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1518 -1.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -0.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -0.0229 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 0.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 0.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > DB02445 > 2-Deoxy-2-Amino Glucitol-6-Phosphate > C6H16NO8P > 261.1669 > 261.0614 > [(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate > InChI=1/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H > C(C(C(C(C(COP(=O)(O)O)O)O)O)N)O > C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N)O $$$$ SDF file of DB02446 Glutamine Hydroxamate 11 10 0 0 0 0 999 V2000 -0.9987 -1.0464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -0.2242 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1849 0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 0.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9173 -0.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 -0.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 0.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 1.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -0.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB02446 > Glutamine Hydroxamate > C5H10N2O4 > 162.1439 > 162.0641 > (2S)-2-amino-5-(hydroxyamino)-5-oxopentanoic acid > InChI=1/C5H10N2O4/c6-3(5(9)10)1-2-4(8)7-11/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H > C(CC(=O)NO)C(C(=O)O)N > C(CC(=O)NO)[C@@H](C(=O)O)N $$$$ SDF file of DB02447 3,8,9,10-Tetrahydroxy-7-Hydroxymethyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione 18 19 0 0 0 0 999 V2000 1.7697 -1.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 -1.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 -1.1806 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6657 -0.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 0.2172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8983 0.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 1.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 1.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 2.3367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 0.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 0.0456 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2454 0.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 -0.7390 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7552 -0.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 -1.3521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6512 -2.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > DB02447 > 3,8,9,10-Tetrahydroxy-7-Hydroxymethyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione > C8H12N2O8 > 264.1895 > 264.0594 > (5S,7R,8S,9S,10R)-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione > InChI=1/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/t2-,3-,4+,5-,8+/m1/s1/f/h9H > C(C1C(C(C(C2(O1)C(=O)N(C(=O)N2)O)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)N(C(=O)N2)O)O)O)O)O $$$$ SDF file of DB02448 N-Tridecanoic Acid 15 14 0 0 0 0 999 V2000 4.9073 -0.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 -0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 -0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 -0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3202 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 -0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8028 0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5349 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 0.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 -0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 1.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 -0.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB02448 > N-Tridecanoic Acid > C13H26O2 > 214.3443 > 214.1933 > tridecanoic acid > InChI=1/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/f/h14H > CCCCCCCCCCCCC(=O)O > CCCCCCCCCCCCC(=O)O $$$$ SDF file of DB02449 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid 36 40 0 0 0 0 999 V2000 -0.8220 0.9712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 1.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8839 1.9273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 0.5296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9880 0.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 1.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 2.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 2.8206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0276 2.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 2.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4565 2.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4565 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0276 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9261 -0.2550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 -0.4266 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 0.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2906 -1.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0572 -1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 -0.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 -1.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 -2.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 -1.4557 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4678 -0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 -1.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 -2.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 -2.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1436 -1.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8887 -1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 6 14 4 0 0 0 0 9 14 4 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 M END > DB02449 > 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid > C28H29N3O4S > 503.6126 > 503.1879 > (2R)-3-(1H-indol-3-yl)-2-[[4-(4-phenylpiperidin-1-yl)phenyl]sulfonylamino]propanoic acid > InChI=1/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/t27-/m1/s1/f/h32H > C1CN(CCC1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O > C1CN(CCC1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)O $$$$ SDF file of DB02450 2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid 25 27 0 0 0 0 999 V2000 0.1421 -1.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 -1.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 -1.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 -0.2805 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5711 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 -1.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -1.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1421 0.1320 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5723 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 0.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 0.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5004 1.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5004 -0.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1421 0.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 1.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 1.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 4 0 0 0 0 21 22 4 0 0 0 0 14 22 4 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END > DB02450 > 2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid > C19H18O6 > 342.3426 > 342.1103 > (2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-(phenylmethyl)butanedioic acid > InChI=1/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1/f/h20,22H > C1OC2=C(O1)C=C(C=C2)CC(C(CC3=CC=CC=C3)C(=O)O)C(=O)O > C1OC2=C(O1)C=C(C=C2)C[C@@H]([C@H](CC3=CC=CC=C3)C(=O)O)C(=O)O $$$$ SDF file of DB02451 B-Nonylglucoside 21 21 0 0 0 0 999 V2000 2.6878 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 1.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1701 1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 2.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5444 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 2.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8846 3.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 2.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3135 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 1.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3135 1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB02451 > B-Nonylglucoside > C14H32O6 > 296.4003 > 296.2199 > nonan-1-ol; (2R,4R)-pentane-1,2,3,4,5-pentol > InChI=1/C9H20O.C5H12O5/c1-2-3-4-5-6-7-8-9-10;6-1-3(8)5(10)4(9)2-7/h10H,2-9H2,1H3;3-10H,1-2H2/t;3-,4-/m.1/s1 > CCCCCCCCCO.C(C(C(C(CO)O)O)O)O > CCCCCCCCCO.C([C@H](C([C@@H](CO)O)O)O)O $$$$ SDF file of DB02452 Thymidine-5'-Triphosphate 29 30 0 0 0 0 999 V2000 0.3562 -4.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 -3.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 -2.5240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -1.7394 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5466 -1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 -0.6595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2140 -0.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -0.4045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4930 0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 0.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 1.7778 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.9805 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 2.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 3.1755 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.5119 3.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 2.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 3.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 3.6171 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6318 4.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 2.8101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 3.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -1.0720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -2.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 -2.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 -3.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 -4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 -4.8779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 9 24 1 0 0 0 0 5 24 1 0 0 0 0 4 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 2 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > DB02452 > Thymidine-5'-Triphosphate > C10H17N2O14P3 > 482.1683 > 481.9893 > [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate > InChI=1/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h11,16-17,19,21H > CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O > CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O $$$$ SDF file of DB02453 Trihydroxyantimonite(Iii) 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > DB02453 > Trihydroxyantimonite(Iii) > H6O3Sb > 175.8058 > 174.9355 > antimony trihydrate > InChI=1/3H2O.Sb/h3*1H2; > O.O.O.[Sb] > O.O.O.[Sb] $$$$ SDF file of DB02454 5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate 21 23 0 0 0 0 999 V2000 1.6020 -3.0479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 -1.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 -0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -0.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 -0.7305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 0.0541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3329 0.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 1.1341 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6041 1.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 2.4395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 2.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 2.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 3.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 0.3091 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6041 -0.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 14 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB02454 > 5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate > C9H12N5O6P > 317.1952 > 317.0525 > {[5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > InChI=1/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/f/h16-17H,10H2 > NC1=NC=NC2=C1N=CN2C3OCC(OP(O)(O)=O)C3O > NC1=NC=NC2=C1N=CN2[C@@H]3OC[C@@H](OP(O)(O)=O)[C@H]3O $$$$ SDF file of DB02455 Fluoresceinylthioureido 31 34 0 0 0 0 999 V2000 -2.6272 5.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 4.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 4.0787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 3.7447 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 2.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 2.5888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 1.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6381 1.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 0.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 -0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 -1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -0.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -1.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -2.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 -2.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 -2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 -2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -2.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 -2.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 -2.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -2.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -1.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 -1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 10 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 4 0 0 0 0 17 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 16 31 1 0 0 0 0 25 31 4 0 0 0 0 M END > DB02455 > Fluoresceinylthioureido > C21H13NO5S > 391.3966 > 391.0514 > 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(methanethioylamino)benzoic acid > InChI=1/C21H13NO5S/c23-12-2-5-15-18(8-12)27-19-9-13(24)3-6-16(19)20(15)14-4-1-11(22-10-28)7-17(14)21(25)26/h1-10,23H,(H,22,28)(H,25,26)/f/h22,25H > C1=CC(=C(C=C1NC=S)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O > C1=CC(=C(C=C1NC=S)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O $$$$ SDF file of DB02456 Cytosine Arabinose-5'-Phosphate 21 22 0 0 0 0 999 V2000 -1.6084 -3.2566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 -2.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 -2.3004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 -1.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 -0.9027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6506 -1.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 -1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 -0.1181 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1959 0.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 0.9618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8634 1.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 1.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 1.5961 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 2.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 0.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9519 2.0811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 1.2168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8436 2.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 0.5493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8986 0.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB02456 > Cytosine Arabinose-5'-Phosphate > C9H14N3O8P > 323.1965 > 323.0519 > [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1/f/h16-17H,10H2 > C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O > C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O $$$$ SDF file of DB02457 Undecyl-Phosphinic Acid Butyl Ester 18 17 0 0 0 0 999 V2000 5.8348 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1204 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -0.1604 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.0243 -0.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8822 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5967 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > DB02457 > Undecyl-Phosphinic Acid Butyl Ester > C15H32O2P+ > 275.3871 > 275.214 > butoxy-oxo-undecylphosphanium > InChI=1/C15H32O2P/c1-3-5-7-8-9-10-11-12-13-15-18(16)17-14-6-4-2/h3-15H2,1-2H3/q+1 > CCCCCCCCCCC[P+](=O)OCCCC > CCCCCCCCCCC[P+](=O)OCCCC $$$$ SDF file of DB02458 Glutathione S-(2,4 Dinitrobenzene) 32 32 0 0 0 0 999 V2000 3.5500 -2.3848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -1.5598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8356 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 -1.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -0.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 -1.5598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -1.1473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0223 -0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 0.0902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 2.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 0.9152 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1657 0.0902 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8802 1.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 3.3902 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4513 3.8027 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0223 3.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 -1.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 -2.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 -1.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 -1.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -0.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 -1.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 -0.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 -1.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 8 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M CHG 4 17 1 18 -1 20 1 21 -1 M END > DB02458 > Glutathione S-(2,4 Dinitrobenzene) > C16H19N5O10S > 473.4146 > 473.0853 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1/f/h18-19,23,26H > C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N > C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N $$$$ SDF file of DB02459 4-Guanidinobenzoic Acid 13 13 0 0 0 0 999 V2000 1.2091 -1.4596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -2.6971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -1.4596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB02459 > 4-Guanidinobenzoic Acid > C8H8N3O2- > 178.168 > 178.0617 > 4-(diaminomethylideneamino)benzoate > InChI=1/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)/p-1/fC8H8N3O2/h9-10H2/q-1 > C1=CC(=CC=C1C(=O)[O-])N=C(N)N > C1=CC(=CC=C1C(=O)[O-])N=C(N)N $$$$ SDF file of DB02460 Hydrogenobyrinic Acid 63 67 0 0 0 0 999 V2000 1.6364 -2.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 -1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -0.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 0.3493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 1.2590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3760 1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 1.4923 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0270 1.4923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 2.1531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 -1.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 -1.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 -1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 -0.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 -2.8559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5513 -3.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -3.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 -4.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -3.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 -5.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5206 -1.2768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8990 -1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 -1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 -1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -1.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0204 -2.5989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 -1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 1.4386 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9563 -1.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 -2.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4114 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 -4.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 -3.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 2.9212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1807 3.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 3.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 3.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 4.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 5.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 4.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 1.9273 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7193 1.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 3.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 2.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 0.8948 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2390 1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4923 1.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 2.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5186 3.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 0.0131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0417 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 0.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -0.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 18 24 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 13 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 11 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 10 39 1 0 0 0 0 9 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 40 47 1 0 0 0 0 7 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 5 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 52 58 1 0 0 0 0 3 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 M END > DB02460 > Hydrogenobyrinic Acid > C45H60N4O14 > 880.9763 > 880.4106 > 3-[9,14,18-tris(2-carboxyethyl)-3,8,19-tris(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-4-yl]propanoic acid > InChI=1/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,46H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,39-22-/t23-,24-,25-,26+,40?,42-,43+,44+,45+/m1/s1/f/h50,52,54,56,58,60,62H > CC1=C2C(C(C(=N2)C=C3C(C(C(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)(C(C4CCC(=O)O)(C)CC(=O)O)C)C)N3)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O > C/C/1=C/2\[C@H](C(C(=N2)\C=C/3\[C@H]([C@](/C(=C(/C4=N[C@@](C5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)([C@@]([C@@H]4CCC(=O)O)(C)CC(=O)O)C)\C)/N3)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O $$$$ SDF file of DB02461 S-Methyl Phosphocysteine 12 11 0 0 0 0 999 V2000 1.0511 1.0180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 0.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4408 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 0.0783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -0.0392 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 -0.7851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 0.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 0.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 -0.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 0.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB02461 > S-Methyl Phosphocysteine > C4H10NO5PS > 215.1647 > 215.0017 > 2-amino-3-[(phosphonomethyl)sulfanyl]propanoic acid > InChI=1/C4H10NO5PS/c5-3(4(6)7)1-12-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/f/h6,8-9H > NC(CSCP(O)(O)=O)C(O)=O > N[C@@H](CSCP(O)(O)=O)C(O)=O $$$$ SDF file of DB02462 Thiocoumarin 18 19 0 0 0 0 999 V2000 0.6351 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 8 18 1 0 0 0 0 13 18 4 0 0 0 0 M END > DB02462 > Thiocoumarin > C14H17NO2S > 263.3553 > 263.098 > 4-(3-dimethylaminopropoxy)thiochromen-2-one > InChI=1/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3 > CN(C)CCCOC1=CC(=O)SC2=CC=CC=C21 > CN(C)CCCOC1=CC(=O)SC2=CC=CC=C21 $$$$ SDF file of DB02463 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine 19 21 0 0 0 0 999 V2000 2.7234 -1.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -0.1853 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0089 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 0.8946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 -1.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 1 0 0 0 0 M CHG 1 3 1 M END > DB02463 > 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine > C15H14N3O+ > 252.2912 > 252.1137 > [amino-[2-(2-hydroxyphenyl)-1H-indol-5-yl]methylidene]azanium > InChI=1/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)/p+1/fC15H14N3O/h16-17H2/q+1 > C1=CC=C(C(=C1)C2=CC3=C(N2)C=CC(=C3)C(=[NH2+])N)O > C1=CC=C(C(=C1)C2=CC3=C(N2)C=CC(=C3)C(=[NH2+])N)O $$$$ SDF file of DB02464 Benzylamine 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 M END > DB02464 > Benzylamine > C7H9N > 107.1531 > 107.0735 > phenylmethanamine > InChI=1/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 > C1=CC=C(C=C1)CN > C1=CC=C(C=C1)CN $$$$ SDF file of DB02465 Methoxy arachidonyl fluorophosphonate 25 24 0 0 0 0 999 V2000 8.3086 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6305 0.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8845 0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2064 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4604 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 0.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 0.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 0.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 0.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 -0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0842 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 -0.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5083 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 -0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 -0.3900 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -6.2848 -1.1359 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5800 0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6784 -0.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7462 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > DB02465 > Methoxy arachidonyl fluorophosphonate > C21H36O2P+ > 351.4831 > 351.2453 > [(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-methoxy-oxophosphanium > InChI=1/C21H36O2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(22)23-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/q+1/b8-7-,11-10-,14-13-,17-16- > CCCCCC=CCC=CCC=CCC=CCCCC[P+](=O)OC > CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC[P+](=O)OC $$$$ SDF file of DB02466 4-[3-Oxo-3-(5,5,8,8-Tetramethyl-5,6,7,8-Tetrahydro-Naphthalen-2-Yl)-Propenyl]-Benzoic Acid 27 29 0 0 0 0 999 V2000 2.1755 -3.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 -2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -3.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -2.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1755 -0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 -1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 -2.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 -2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -2.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -1.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 0.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 1.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 2.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 2.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 2.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 1.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 3.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 4.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 4.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 2 14 1 0 0 0 0 9 14 4 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END > DB02466 > 4-[3-Oxo-3-(5,5,8,8-Tetramethyl-5,6,7,8-Tetrahydro-Naphthalen-2-Yl)-Propenyl]-Benzoic Acid > C24H26O3 > 362.4614 > 362.1882 > 4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid > InChI=1/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+/f/h26H > CC1(CCC(C2=C1C=CC(=C2)C(=O)C=CC3=CC=C(C=C3)C(=O)O)(C)C)C > CC1(CCC(C2=C1C=CC(=C2)C(=O)\C=C\C3=CC=C(C=C3)C(=O)O)(C)C)C $$$$ SDF file of DB02467 S-Oxymethionine 10 9 0 0 0 0 999 V2000 1.5004 0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.1237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.2888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6430 -1.1137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02467 > S-Oxymethionine > C5H10NO3S- > 164.2028 > 164.0381 > (2S)-2-amino-4-[(R)-methylsulfinyl]butanoate > InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-,10+/m0/s1/fC5H10NO3S/q-1 > CS(=O)CCC(C(=O)[O-])N > C[S@@](=O)CC[C@@H](C(=O)[O-])N $$$$ SDF file of DB02468 12-Phenylheme 49 57 0 0 0 0 999 V2000 -2.8835 -1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 -0.2468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6187 -1.9770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2993 -2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 -3.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -2.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 -1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 -1.1376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8989 1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 1.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 2.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 1.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 0.3191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1036 -0.6593 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 -2.5332 0.4101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 1.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 1.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -0.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 -0.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4806 1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8403 0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 -0.2468 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9214 1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 2.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 2.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 3.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9539 3.8546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 4.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8479 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 -2.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -1.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 -2.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -1.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 -2.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -3.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 23 26 1 0 0 0 0 19 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 27 34 1 0 0 0 0 2 34 1 0 0 0 0 34 35 2 0 0 0 0 6 35 1 0 0 0 0 18 35 1 0 0 0 0 22 36 1 0 0 0 0 13 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 10 42 4 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 42 48 4 0 0 0 0 8 48 4 0 0 0 0 48 49 1 0 0 0 0 M CHG 2 17 1 35 1 M END > DB02468 > 12-Phenylheme > C40H38FeN4O4 > 694.5991 > 694.2242 > 5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-17-phenyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,16(23),17,19,21(24)-decaene-2,23-bis(ylium) > InChI=1/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+2/p-2/fC40H38N4O4.Fe/h45,47H;/q-2;m/b30-18-,31-19-,32-18-,33-19-,34-20-,35-20-,39-38-,40-38-; > CC1C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=C(C1=N2)C6=CC=CC=C6)[N-]5)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C=C.[Fe+2] > CC1C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=C(C1=N2)C6=CC=CC=C6)[N-]5)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C=C.[Fe+2] $$$$ SDF file of DB02469 4,6-Dideoxy-4-Amino-Beta-D-Glucopyranoside 11 11 0 0 0 0 999 V2000 0.1299 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5588 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB02469 > 4,6-Dideoxy-4-Amino-Beta-D-Glucopyranoside > C6H13NO4 > 163.1717 > 163.0845 > (2R,3R,4S,5S,6R)-5-amino-6-methyloxane-2,3,4-triol > InChI=1/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6-/m1/s1 > CC1C(C(C(C(O1)O)O)O)N > C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)N $$$$ SDF file of DB02470 D-Glycero-D-Mannopyranose-7-Phosphate 18 18 0 0 0 0 999 V2000 -1.0320 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 -0.5500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3969 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -2.2000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 -1.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 -2.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8259 -2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 0.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3969 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 1.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1114 1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 1.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3175 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 1.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7465 1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 0.6875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7465 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > DB02470 > D-Glycero-D-Mannopyranose-7-Phosphate > C7H15O10P > 290.1618 > 290.0403 > [(2R)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethyl] dihydrogen phosphate > InChI=1/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7+/m1/s1/f/h13-14H > C(C(C1C(C(C(C(O1)O)O)O)O)O)OP(=O)(O)O > C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB02471 Nojirimycine Tetrazole 14 15 0 0 0 0 999 V2000 -0.5117 -1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 -0.6777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9172 -0.2652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6317 -0.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 0.5598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6317 0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 0.9723 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2028 1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 0.8148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 0.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 -0.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 -0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 3 14 1 0 0 0 0 10 14 4 0 0 0 0 M END > DB02471 > Nojirimycine Tetrazole > C6H10N4O4 > 202.168 > 202.0702 > (5R,6R,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[5,1-f]pyridine-6,7,8-triol > InChI=1/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3-,4+,5-/m1/s1 > C(C1C(C(C(C2=NN=NN12)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H](C2=NN=NN12)O)O)O)O $$$$ SDF file of DB02472 6-Hydroxy-7,8-Dihydro Purine Nucleoside 19 21 0 0 0 0 999 V2000 2.6995 -1.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -1.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -1.4616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2784 -0.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -0.3817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0088 -1.0491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8162 -1.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -1.7166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2388 -2.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 0.4029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 1.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 1.7378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 1.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 2.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 1.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 0.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 10 19 1 0 0 0 0 13 19 4 0 0 0 0 M END > DB02472 > 6-Hydroxy-7,8-Dihydro Purine Nucleoside > C10H14N4O5 > 270.242 > 270.0964 > 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-3H-purin-6-one > InChI=1/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1/f/h11H > C1NC2=C(N1C3C(C(C(O3)CO)O)O)NC=NC2=O > C1NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC=NC2=O $$$$ SDF file of DB02473 6-[N-(1-Isopropyl-3,4-Dihydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine 29 32 0 0 0 0 999 V2000 2.4883 -0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -0.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 -0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 0.8108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 2.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 2.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 0.3983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 1.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -0.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 -0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 -1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 -2.9017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6564 -1.6642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 4 0 0 0 0 15 24 4 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 11 28 4 0 0 0 0 28 29 4 0 0 0 0 4 29 1 0 0 0 0 8 29 4 0 0 0 0 M END > DB02473 > 6-[N-(1-Isopropyl-3,4-Dihydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine > C24H24N4O > 384.4736 > 384.195 > 6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)naphthalene-2-carboxamide > InChI=1/C24H24N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/f/h25,28H,26H2/b25-23- > CC(C)C1=NCCC2=C1C=C(C=C2)NC(=O)C3=CC4=C(C=C3)C=C(C=C4)C(=N)N > CC(C)C1=NCCC2=C1C=C(C=C2)NC(=O)C3=CC4=C(C=C3)C=C(C=C4)C(=N)N $$$$ SDF file of DB02474 Bmsc-0013 24 24 0 0 0 0 999 V2000 2.5006 -5.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -4.6406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -4.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -4.6406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.4031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.5469 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.7844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3572 3.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 3.1969 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0717 4.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 2.7844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5006 3.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.9594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5006 1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > DB02474 > Bmsc-0013 > C14H26N2O8 > 350.3648 > 350.1689 > methyl N-[6-oxo-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexyl]carbamate > InChI=1/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10+,11+,12-,13-/m1/s1/f/h15-16H > COC(=O)NCCCCCC(=O)NC1C(C(C(C(O1)CO)O)O)O > COC(=O)NCCCCCC(=O)N[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB02475 Deoxyguanidinoproclavaminic acid 16 16 0 0 0 0 999 V2000 -2.6683 -1.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 -0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 -0.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 -0.1777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 0.1849 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4792 -0.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 -0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 0.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 1.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 1.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2699 1.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB02475 > Deoxyguanidinoproclavaminic acid > C9H16N4O3 > 228.2483 > 228.1222 > (2S)-5-(diaminomethylideneamino)-2-(2-oxoazetidin-1-yl)pentanoic acid > InChI=1/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1/f/h15H,10-11H2 > C1CN(C1=O)C(CCCN=C(N)N)C(=O)O > C1CN(C1=O)[C@@H](CCCN=C(N)N)C(=O)O $$$$ SDF file of DB02476 Carboxymethylated Cysteine 11 10 0 0 0 0 999 V2000 -1.0480 -0.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 -0.0320 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2343 0.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 -0.1495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -0.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -1.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6139 0.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 0.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB02476 > Carboxymethylated Cysteine > C5H9NO4S > 179.1943 > 179.0252 > 2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid > InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/f/h7,9H > NC(CSCC(O)=O)C(O)=O > N[C@@H](CSCC(O)=O)C(O)=O $$$$ SDF file of DB02477 [Cyclohexylethyl]-[[[[4-[2-Methyl-1-Imidazolyl-Butyl]Phenyl]Acetyl]-Seryl]-Lysinyl]-Amine 43 45 0 0 0 0 999 V2000 7.0692 -4.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3241 -3.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 -3.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 -2.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3241 -1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 -2.6580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6017 -1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 -1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 0.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 -0.5145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 0.1999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1733 0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 0.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4108 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 -0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 0.9144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 0.9144 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0608 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1233 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5358 -1.2290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 1.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 2.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 1.6289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 2.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1233 2.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5358 3.0578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.1233 3.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5358 4.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3608 4.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7733 3.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3608 3.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 -1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 14 42 4 0 0 0 0 42 43 4 0 0 0 0 11 43 4 0 0 0 0 M END > DB02477 > [Cyclohexylethyl]-[[[[4-[2-Methyl-1-Imidazolyl-Butyl]Phenyl]Acetyl]-Seryl]-Lysinyl]-Amine > C33H52N6O4 > 596.8038 > 596.405 > (2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-3-hydroxy-2-[[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetyl]amino]propanoyl]amino]hexanamide > InChI=1/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m0/s1/f/h36-38H > CC1=NC=CN1CCCCC2=CC=C(C=C2)CC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NCCC3CCCCC3 > CC1=NC=CN1CCCCC2=CC=C(C=C2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 $$$$ SDF file of DB02478 9alpha-Fluorocortisol 27 30 0 0 0 0 999 V2000 0.6431 1.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 0.5470 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1641 0.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 0.5475 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9910 1.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 -0.3165 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1066 0.1570 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 -0.7074 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1351 -1.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 -1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9276 -2.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 -1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4374 -1.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 -0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1603 -0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3318 -0.7346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7432 0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 -0.2795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7171 -0.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 0.8093 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4143 1.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 1.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 2.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1344 1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 2.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 8 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > DB02478 > 9alpha-Fluorocortisol > C21H29FO5 > 380.4504 > 380.1999 > (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one > InChI=1/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 > CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F > C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F $$$$ SDF file of DB02479 (R)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide 26 28 0 0 0 0 999 V2000 -0.2806 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 0.4931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5777 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 -0.4631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 -1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 -1.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2912 -1.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 -2.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 -2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 -1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 -1.9338 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 -1.1268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -2.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 -2.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 1.4492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 2.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 18 26 4 0 0 0 0 21 26 4 0 0 0 0 M END > DB02479 > (R)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide > C19H21N3O3S > 371.4533 > 371.1304 > N-[(2R)-3-indol-1-yl-2-methylpropyl]-4-sulfamoylbenzamide > InChI=1/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m1/s1/f/h21H,20H2 > CC(CNC(=O)C1=CC=C(C=C1)S(=O)(=O)N)CN2C=CC3=CC=CC=C32 > C[C@H](CNC(=O)C1=CC=C(C=C1)S(=O)(=O)N)CN2C=CC3=CC=CC=C32 $$$$ SDF file of DB02480 (S)-4-Bromo-3-Hydroxy-3-Methylbutyl Diphosphate 16 15 0 0 0 0 999 V2000 -2.5629 -0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9233 0.1457 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4443 0.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 -1.2650 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 0.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 0.6010 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.1915 1.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 -0.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6692 0.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 -0.5068 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -0.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -0.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 -1.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > DB02480 > (S)-4-Bromo-3-Hydroxy-3-Methylbutyl Diphosphate > C5H15BrO8P2 > 345.0193 > 343.9426 > (3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate hydrobromide > InChI=1/C5H14O8P2.BrH/c1-5(2,6)3-4-12-15(10,11)13-14(7,8)9;/h6H,3-4H2,1-2H3,(H,10,11)(H2,7,8,9);1H/f/h7-8,10H; > CC(C)(CCOP(=O)(O)OP(=O)(O)O)O.Br > CC(C)(CCOP(=O)(O)OP(=O)(O)O)O.Br $$$$ SDF file of DB02481 N-Benzylformamide 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 M END > DB02481 > N-Benzylformamide > C8H9NO > 135.1632 > 135.0684 > N-(phenylmethyl)formamide > InChI=1/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)/f/h9H > C1=CC=C(C=C1)CNC=O > C1=CC=C(C=C1)CNC=O $$$$ SDF file of DB02482 Phosphonothreonine 12 11 0 0 0 0 999 V2000 -0.1039 -0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -0.0450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5717 0.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 0.2250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 -0.5545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 1.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 -0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9874 1.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 -1.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 -0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB02482 > Phosphonothreonine > C4H10NO6P > 199.0991 > 199.0246 > (2S,3R)-2-amino-3-phosphonooxybutanoic acid > InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1/f/h6,8-9H > CC(C(C(=O)O)N)OP(=O)(O)O > C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O $$$$ SDF file of DB02483 Etheno-Nad 38 42 0 0 0 0 999 V2000 5.3335 -0.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 -0.9900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1005 -1.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 -1.8832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1753 -2.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -1.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -2.0694 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.0898 -2.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -1.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 -2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 -1.9200 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.1518 -2.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -1.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 -1.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -0.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 -0.1297 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9155 0.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 0.9503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1851 0.2828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0101 0.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 -0.3846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9551 -1.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 1.7349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 2.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 3.0698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 2.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 3.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 4.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 3.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 2.8148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 1.5773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 -2.2957 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7297 -3.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2566 -1.7436 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0635 -1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 27 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 23 34 4 0 0 0 0 26 34 4 0 0 0 0 4 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 2 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > DB02483 > Etheno-Nad > C17H23N5O14P2+2 > 583.3371 > 583.0717 > [(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purine-3,6-diium-3-yloxolan-2-yl]methyl [hydroxy-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate > InChI=1/C17H21N5O14P2/c23-10-7(3-32-37(28,29)36-38(30,31)33-4-8-11(24)13(26)17(27)35-8)34-16(12(10)25)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-27H,3-4H2/p+2/t7-,8-,10-,11-,12-,13-,16-,17-/m1/s1/fC17H23N5O14P2/h28,30H/q+2 > C1=NC2=C3C(=[N+](C=N3)C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)O)O)O)O)O)N=C[N+]2=C1 > C1=NC2=C3C(=[N+](C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)O)O)O)O)O)N=C[N+]2=C1 $$$$ SDF file of DB02484 Cytidine 5'-Diphosphoglycerol 30 31 0 0 0 0 999 V2000 -3.0388 -3.4819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9769 -2.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 -1.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 -1.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 -1.1280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 -1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3359 -2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 -0.3434 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2345 -0.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 0.7365 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5670 1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 0.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 1.3708 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.3692 2.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 0.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 1.8557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 1.5202 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.6108 2.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 0.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1151 0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 0.0286 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5362 0.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 -1.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 0.9915 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2740 1.7761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 0.3240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3290 0.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 11 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 9 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > DB02484 > Cytidine 5'-Diphosphoglycerol > C12H21N3O13P2 > 477.255 > 477.055 > [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7+,9+,10+,11+/m0/s1/f/h21,23H,13H2 > C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(CO)O)O)O > C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H](CO)O)O)O $$$$ SDF file of DB02485 Cytidine-5'-Monophosphate-5-N-Acetylneuraminic Acid 41 43 0 0 0 0 999 V2000 -2.6483 -1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 -2.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 -2.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7093 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 -2.4461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3503 -3.0592 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6052 -3.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -2.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 -2.1030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8404 -1.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 -1.6615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1994 -1.0484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0064 -1.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 -0.2637 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1375 -0.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 0.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 -1.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 -1.1469 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.5581 -1.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 -0.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 -0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 1.0355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5160 1.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 2.1154 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7314 2.3703 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4764 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 1.7029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5786 1.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 2.6003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 2.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 2.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 3.9057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 3.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 4.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 -2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 -1.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -3.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 31 36 1 0 0 0 0 36 37 2 0 0 0 0 34 38 1 0 0 0 0 9 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 M END > DB02485 > Cytidine-5'-Monophosphate-5-N-Acetylneuraminic Acid > C20H31N4O16P > 614.4511 > 614.1473 > (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > InChI=1/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1/f/h22,32,35H,21H2 > CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O > CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O $$$$ SDF file of DB02486 2-Hydroxyethyl Disulfide 8 7 0 0 0 0 999 V2000 2.5006 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > DB02486 > 2-Hydroxyethyl Disulfide > C4H10O2S2 > 154.251 > 154.0122 > 2-(2-hydroxyethyldisulfanyl)ethanol > InChI=1/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2 > C(CSSCCO)O > C(CSSCCO)O $$$$ SDF file of DB02487 Carbamyl-Choline 10 9 0 0 0 0 999 V2000 -2.0424 -0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 0.2430 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5329 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 -0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 -0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 -0.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 -1.1072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 -0.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M CHG 1 2 1 M END > DB02487 > Carbamyl-Choline > C6H15N2O2+ > 147.1955 > 147.1134 > 2-carbamoyloxyethyl-trimethylazanium > InChI=1/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1/fC6H15N2O2/h7H2/q+1 > C[N+](C)(C)CCOC(=O)N > C[N+](C)(C)CCOC(=O)N $$$$ SDF file of DB02488 1-(2-Ethanone)-2-Hydroxy-2-(1-Amino-2-Methyl-2-Ethanol)-4-(2-Dimethyl)Ethane-Imidazoline-5-One;Chromophore (Thr-Leu-Gly) 19 19 0 0 0 0 999 V2000 1.9799 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 -0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 -0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 0.0817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 0.1322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9705 0.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 0.9280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3572 1.1373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 1.5144 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8191 1.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 2.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 -0.6353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 -0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 -0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 -0.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 -1.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 14 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > DB02488 > 1-(2-Ethanone)-2-Hydroxy-2-(1-Amino-2-Methyl-2-Ethanol)-4-(2-Dimethyl)Ethane-Imidazoline-5-One;Chromophore (Thr-Leu-Gly) > C12H21N3O4 > 271.3128 > 271.1532 > 2-[2-(1-amino-2-hydroxypropyl)-2-hydroxy-4-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetaldehyde > InChI=1/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3 > CC(C)CC1=NC(O)(C(N)C(C)O)N(CC=O)C1=O > CC(C)CC1=N[C@@](O)([C@@H](N)[C@H](C)O)N(CC=O)C1=O $$$$ SDF file of DB02489 9-Methylguanine 12 13 0 0 0 0 999 V2000 1.3118 -1.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 -0.6152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 0.7197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 0.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 1.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 0.4648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 -0.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8712 -0.7727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 -0.7727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 -0.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 5 12 4 0 0 0 0 M END > DB02489 > 9-Methylguanine > C6H7N5O > 165.1527 > 165.0651 > 2-amino-9-methyl-3H-purin-6-one > InChI=1/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)/f/h9H,7H2 > CN1C=NC2=C1NC(=NC2=O)N > CN1C=NC2=C1NC(=NC2=O)N $$$$ SDF file of DB02490 (Diaminomethyl-Methyl-Amino)-Acetic Acid 9 8 0 0 0 0 999 V2000 -0.4206 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.0546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.2567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 0.1093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > DB02490 > (Diaminomethyl-Methyl-Amino)-Acetic Acid > C4H11N3O2 > 133.149 > 133.0851 > 2-(diaminomethyl-methylamino)acetic acid > InChI=1/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)/f/h8H > CN(CC(=O)O)C(N)N > CN(CC(=O)O)C(N)N $$$$ SDF file of DB02491 4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N-[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine 32 35 0 0 0 0 999 V2000 -1.0505 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -3.4031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 2.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8403 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5548 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5548 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8403 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 2.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3044 0.7219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 18 27 4 0 0 0 0 27 28 4 0 0 0 0 15 28 4 0 0 0 0 13 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 11 31 4 0 0 0 0 31 32 1 0 0 0 0 M END > DB02491 > 4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N-[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine > C25H30ClN5O > 451.9916 > 451.2139 > 4-[4-(2-aminopropan-2-yl)phenyl]-5-chloro-N-[4-(2-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine > InChI=1/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)/f/h29H > CC(C)(C1=CC=C(C=C1)C2=NC(=NC=C2Cl)NC3=CC=C(C=C3)CCN4CCOCC4)N > CC(C)(C1=CC=C(C=C1)C2=NC(=NC=C2Cl)NC3=CC=C(C=C3)CCN4CCOCC4)N $$$$ SDF file of DB02492 Ghavamiol 20 20 0 0 0 0 999 V2000 -2.1694 0.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 -0.0559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7840 -0.6239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 -0.3897 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8092 -1.1808 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3409 0.4013 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3661 -0.1555 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3946 -0.2901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2019 -1.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 0.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 -0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -0.7122 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5974 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 0.0788 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1069 0.3543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 0.5460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6275 1.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 1.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M CHG 3 6 -1 7 -1 8 -1 M END > DB02492 > Ghavamiol > C9H21NO9S > 319.3293 > 319.0937 > ({4-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroxybutan-2-yl}oxy)-$l^{4}-sulfanetris(olate) > InChI=1/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/t5-,6?,7?,8?,9-/m1/s1 > C1C(C(C(N1CC(C(CO)OS(O)(O)O)O)CO)O)O > C1C([C@@H]([C@H](N1CC(C(CO)OS(O)(O)O)O)CO)O)O $$$$ SDF file of DB02493 Hydantocidin-5'-Phosphate 19 20 0 0 0 0 999 V2000 -0.1080 -1.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -1.0613 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9316 -0.8063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5990 -1.2913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 0.0187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7162 -0.2363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 0.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 1.0986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 0.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 1.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 0.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 -0.3938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1630 -0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5755 0.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 0.3206 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 -0.5044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 1.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 0.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 M END > DB02493 > Hydantocidin-5'-Phosphate > C7H11N2O9P > 298.144 > 298.0202 > [(2R,3S,4R,5S)-3,4-dihydroxy-7,9-dioxo-1-oxa-6,8-diazaspiro[4.4]nonan-2-yl]methyl dihydrogen phosphate > InChI=1/C7H11N2O9P/c10-3-2(1-17-19(14,15)16)18-7(4(3)11)5(12)8-6(13)9-7/h2-4,10-11H,1H2,(H2,14,15,16)(H2,8,9,12,13)/t2-,3-,4-,7+/m1/s1/f/h8-9,14-15H > C(C1C(C(C2(O1)C(=O)NC(=O)N2)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@H]([C@]2(O1)C(=O)NC(=O)N2)O)O)OP(=O)(O)O $$$$ SDF file of DB02494 Alpha-Hydroxy-Beta-Phenyl-Propionic Acid 12 12 0 0 0 0 999 V2000 1.0717 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB02494 > Alpha-Hydroxy-Beta-Phenyl-Propionic Acid > C9H10O3 > 166.1739 > 166.063 > (2S)-2-hydroxy-3-phenylpropanoic acid > InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1/f/h11H > C1=CC=C(C=C1)CC(C(=O)O)O > C1=CC=C(C=C1)C[C@@H](C(=O)O)O $$$$ SDF file of DB02495 9-(4-Hydroxybutyl)-N2-Phenylguanine 22 24 0 0 0 0 999 V2000 3.8307 -2.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 -2.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -1.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 -0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 -0.1855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 1.1494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 2.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 0.8945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -0.3430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 -0.3430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9051 1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9051 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 4 0 0 0 0 9 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 M END > DB02495 > 9-(4-Hydroxybutyl)-N2-Phenylguanine > C15H17N5O2 > 299.3278 > 299.1382 > 9-(4-hydroxybutyl)-2-(phenylamino)-3H-purin-6-one > InChI=1/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)/f/h17-18H > C1=CC=C(C=C1)NC2=NC(=O)C3=C(N2)N(C=N3)CCCCO > C1=CC=C(C=C1)NC2=NC(=O)C3=C(N2)N(C=N3)CCCCO $$$$ SDF file of DB02496 1-Deoxy-D-Xylulose-5-Phosphate 13 12 0 0 0 0 999 V2000 -1.8936 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 0.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 0.2801 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0120 1.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -0.1897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4695 -1.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 -0.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 0.0452 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -0.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 0.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 M END > DB02496 > 1-Deoxy-D-Xylulose-5-Phosphate > C5H11O7P > 214.1104 > 214.0242 > [(2R,3S)-2,3-dihydroxy-4-oxopentyl] dihydrogen phosphate > InChI=1/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1/f/h9-10H > CC(=O)C(C(COP(=O)(O)O)O)O > CC(=O)[C@H]([C@@H](COP(=O)(O)O)O)O $$$$ SDF file of DB02497 L-Alpha-Glycerophosphorylserine 16 15 0 0 0 0 999 V2000 -2.0997 -1.0552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 -0.2356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2480 0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 -0.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -0.0717 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.1563 0.6854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 -0.8288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 0.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 -0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 0.0922 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4427 0.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 -0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7676 -0.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 1.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 -0.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB02497 > L-Alpha-Glycerophosphorylserine > C6H14NO8P > 259.151 > 259.0457 > (2S)-2-amino-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid > InChI=1/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4-,5+/m1/s1/f/h10,12H > C(C(COP(=O)(O)OCC(C(=O)O)N)O)O > C([C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O)O $$$$ SDF file of DB02498 Carba-Nicotinamide-Adenine-Dinucleotide 44 48 0 0 0 0 999 V2000 6.4095 -0.2018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4095 1.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -0.2018 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7595 -0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.9163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7016 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -1.8095 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7764 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 -1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.9957 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.6908 -2.7493 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0197 -1.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -2.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -1.8463 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.5508 -2.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -1.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 -0.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -0.0560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3145 0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 1.0240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5841 0.3565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4091 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -0.3109 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3541 -1.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 1.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 2.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 3.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 2.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 3.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 4.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 2.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 1.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 -2.2220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3307 -3.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -1.6699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6646 -1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 35 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 31 40 4 0 0 0 0 34 40 4 0 0 0 0 12 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 10 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 2 8 1 16 -1 M END > DB02498 > Carba-Nicotinamide-Adenine-Dinucleotide > C22H29N7O13P2 > 661.4523 > 661.1299 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,3-dihydroxycyclopentyl]methyl phosphate > InChI=1/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/t11u,12-,13-,15-,16+,17-,18-,22-/m1/s1/f/h37H,23-24H2 > C1C(C(C(C1[N+]2=CC=CC(=C2)C(=O)N)O)O)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O > C1C([C@H]([C@H]([C@@H]1[N+]2=CC=CC(=C2)C(=O)N)O)O)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O $$$$ SDF file of DB02499 Dinor-N(Omega)-Hydroxy-L-Arginine 21 20 0 1 0 0 0 0 0999 V2000 8.5991 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 8 4 1 1 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > DB02499 > Dinor-N(Omega)-Hydroxy-L-Arginine > C4H10N4O3 > 162.1472 > 162.0753 > (2S)-2-amino-3-[[amino-(hydroxyamino)methylidene]amino]propanoic acid > InChI=1/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/t2-/m0/s1/f/h8-9H,6H2/b7-4+ > C(C(C(=O)O)N)N=C(N)NO > C([C@@H](C(=O)O)N)N=C(N)NO $$$$ SDF file of DB02500 6-(Dihydroxy-Isobutyl)-Thymine 15 15 0 0 0 0 999 V2000 -0.9050 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > DB02500 > 6-(Dihydroxy-Isobutyl)-Thymine > C9H14N2O4 > 214.2185 > 214.0954 > 6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-1H-pyrimidine-2,4-dione > InChI=1/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)/f/h10-11H > CC1=C(NC(=O)NC1=O)CC(CO)CO > CC1=C(NC(=O)NC1=O)CC(CO)CO $$$$ SDF file of DB02501 N~2~-Succinylarginine 19 18 0 0 0 0 999 V2000 3.6476 1.1941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 -0.0434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 -0.0434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -0.0434 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6393 0.3691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 -0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 -0.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7827 -0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 1.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2116 -0.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 -1.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -1.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > DB02501 > N~2~-Succinylarginine > C10H18N4O5 > 274.2737 > 274.1277 > (2S)-5-(diaminomethylideneamino)-2-[(4-hydroxy-4-oxobutanoyl)amino]pentanoic acid > InChI=1/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1/f/h14,16,18H,11-12H2 > C(CC(C(=O)O)NC(=O)CCC(=O)O)CN=C(N)N > C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN=C(N)N $$$$ SDF file of DB02502 8-Hydroxy-2'-Deoxyguanosine 20 22 0 0 0 0 999 V2000 2.6310 -0.1849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 -0.1849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -0.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 0.4421 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0670 1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 1.7770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2970 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 1.5221 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0040 2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9178 2.8275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 0.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -1.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -1.6774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 -1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 -2.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 -1.4224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 6 13 1 0 0 0 0 5 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 4 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 2 20 1 0 0 0 0 M END > DB02502 > 8-Hydroxy-2'-Deoxyguanosine > C10H13N5O5 > 283.2407 > 283.0917 > 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6,8-dione > InChI=1/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1/f/h12-13H,11H2 > C1C(C(OC1N2C3=C(C(=O)N=C(N3)N)NC2=O)CO)O > C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)N=C(N3)N)NC2=O)CO)O $$$$ SDF file of DB02503 4-(Carboxyvin-2-Yl)Phenylboronic Acid 14 14 0 0 0 0 999 V2000 -0.9186 -2.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -2.1804 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 2.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 7 13 4 0 0 0 0 13 14 4 0 0 0 0 4 14 4 0 0 0 0 M END > DB02503 > 4-(Carboxyvin-2-Yl)Phenylboronic Acid > C9H9BO4 > 191.9764 > 192.0594 > (E)-3-(4-boronophenyl)prop-2-enoic acid > InChI=1/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+/f/h11H > B(C1=CC=C(C=C1)C=CC(=O)O)(O)O > B(C1=CC=C(C=C1)\C=C\C(=O)O)(O)O $$$$ SDF file of DB02504 [3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-]-Phosphonic Acid 29 31 0 0 0 0 999 V2000 3.1404 -0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 0.5615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 3.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4294 3.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 2.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 1.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0975 -0.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 -0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 -0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 -0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9554 -0.9310 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 -1.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 -0.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6699 -1.3435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 -0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 -0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 -0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 -1.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 -2.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 -1.9996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -2.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 3 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 14 23 4 0 0 0 0 23 24 4 0 0 0 0 11 24 4 0 0 0 0 24 25 4 0 0 0 0 2 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M END > DB02504 > [3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-]-Phosphonic Acid > C21H25N2O5P > 416.4074 > 416.1501 > 3-[3-(2-amino-2-oxoethyl)-2-methyl-1-(phenylmethyl)indol-5-yl]oxypropylphosphonic acid > InChI=1/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27)/f/h25-26H,22H2 > CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCP(=O)(O)O)CC(=O)N > CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCP(=O)(O)O)CC(=O)N $$$$ SDF file of DB02505 N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl) 88 92 0 0 0 0 0 0 0999 V2000 13.2583 -0.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.7953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.7953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5557 -6.2898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7467 -4.8886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5776 -6.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0776 -5.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 5.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 5.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 6.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.4853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 -1.7127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -1.7127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 -3.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 -3.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -3.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -3.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -4.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -5.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0165 -6.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 0.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3254 -7.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.9153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.4853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4610 -5.5669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 2.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 3.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 4.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 3.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 4.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0463 5.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6477 5.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3364 5.1221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7349 5.8124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.6053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7444 6.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 7.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5044 6.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.9853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -4.2703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -4.2703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.8322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 43 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 6 58 1 0 0 0 0 7 16 2 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 45 1 0 0 0 0 9 11 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 12 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 16 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 17 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 19 59 1 0 0 0 0 20 25 2 0 0 0 0 20 60 1 0 0 0 0 21 28 1 0 0 0 0 21 61 1 0 0 0 0 22 29 2 0 0 0 0 22 62 1 0 0 0 0 23 27 2 0 0 0 0 23 63 1 0 0 0 0 24 30 2 0 0 0 0 24 64 1 0 0 0 0 25 30 1 0 0 0 0 25 65 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 38 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 39 1 0 0 0 0 36 77 1 0 0 0 0 37 40 2 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 39 41 2 0 0 0 0 39 82 1 0 0 0 0 40 41 1 0 0 0 0 40 83 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 44 88 1 0 0 0 0 M END > DB02505 > N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl) > C37H44N4O3 > 592.7703 > 592.3413 > methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate > InChI=1/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)/f/h38H > CCCCCC1=CC=C(C=C1)C(=O)N(CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)OC)C4CCN(CC4)CC5=NC=CN5 > CCCCCC1=CC=C(C=C1)C(=O)N(CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)OC)C4CCN(CC4)CC5=NC=CN5 $$$$ SDF file of DB02506 2,6,8-Trimethyl-3-Amino-9-Benzyl-9-Methoxynonanoic Acid 24 24 0 0 0 0 999 V2000 -0.0298 2.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 1.2891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4587 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 2.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 2.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 3.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 4.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 3.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 2.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 0.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4587 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 -0.7734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7442 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 -2.4234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1136 -2.0109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 -3.2484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6847 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 -3.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -4.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB02506 > 2,6,8-Trimethyl-3-Amino-9-Benzyl-9-Methoxynonanoic Acid > C20H33NO3 > 335.4809 > 335.246 > (2S,3S,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldecanoic acid > InChI=1/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/t14u,15-,16-,18-,19-/m0/s1/f/h22H > CC(CCC(C(C)C(=O)O)N)CC(C)C(CC1=CC=CC=C1)OC > CC(CC[C@@H]([C@H](C)C(=O)O)N)C[C@H](C)[C@H](CC1=CC=CC=C1)OC $$$$ SDF file of DB02507 4-Hydroxy-3-[(1s)-3-Oxo-1-Phenylbutyl]-2h-Chromen-2-One 23 25 0 0 0 0 999 V2000 1.9260 1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 2.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 0.3946 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2115 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9319 0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9319 1.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9319 -1.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 -1.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > DB02507 > 4-Hydroxy-3-[(1s)-3-Oxo-1-Phenylbutyl]-2h-Chromen-2-One > C19H16O4 > 308.3279 > 308.1049 > 2-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-4-one > InChI=1/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3/t15-/m0/s1 > CC(=O)CC(C1=CC=CC=C1)C2=C(OC3=CC=CC=C3C2=O)O > CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(OC3=CC=CC=C3C2=O)O $$$$ SDF file of DB02508 Isopentyl Pyrophosphate 14 13 0 0 0 0 999 V2000 1.9131 1.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -0.7851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 -0.6120 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7263 -1.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 0.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -0.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 0.3462 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 0.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 1.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > DB02508 > Isopentyl Pyrophosphate > C5H14O7P2 > 248.108 > 248.0215 > 3-methylbutyl phosphono hydrogen phosphate > InChI=1/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H > CC(C)CCOP(=O)(O)OP(=O)(O)O > CC(C)CCOP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB02509 Farnesol 16 15 0 0 0 0 999 V2000 -3.4384 -0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 0.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > DB02509 > Farnesol > C15H26O > 222.3663 > 222.1984 > (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol > InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ > CC(=CCCC(=CCCC(=CCO)C)C)C > CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C $$$$ SDF file of DB02510 '5'-O-(N-(L-Prolyl)-Sulfamoyl)Adenosine 30 33 0 0 0 0 999 V2000 0.5883 -4.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 -3.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -3.2269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 -1.9894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -2.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 -2.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -3.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -3.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 -1.3623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6808 -0.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 -0.0274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9108 0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 0.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1511 1.7133 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 1.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 1.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4061 2.4980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 2.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 2.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 3.4541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2526 3.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 4.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 4.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 4.1216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -0.2824 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6178 0.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -1.1074 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6178 -1.5923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 11 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > DB02510 > '5'-O-(N-(L-Prolyl)-Sulfamoyl)Adenosine > C15H21N7O7S > 443.4349 > 443.1223 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]sulfamate > InChI=1/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t7-,8+,10+,11+,15+/m0/s1/f/h21H,16H2 > C1CC(NC1)C(=O)NS(=O)(=O)OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O > C1C[C@H](NC1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O $$$$ SDF file of DB02511 2-Hydroxy-5-({1-[(2-Naphthyloxy)Methyl]-3-Oxoprop-1-Enyl}Amino)Tyrosine 31 33 0 0 0 0 999 V2000 2.2743 0.4253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 -0.2892 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6868 -1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 -1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 -1.1142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 -0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 0.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 2.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 2.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 2.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 2.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 2.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 -0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 0.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 -2.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 -2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 -2.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 -2.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 -2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 -0.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 0.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 19 20 4 0 0 0 0 11 20 4 0 0 0 0 8 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 6 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 4 27 4 0 0 0 0 27 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END > DB02511 > 2-Hydroxy-5-({1-[(2-Naphthyloxy)Methyl]-3-Oxoprop-1-Enyl}Amino)Tyrosine > C23H22N2O6 > 422.4306 > 422.1478 > 2-amino-3-(2,4-dihydroxy-5-{[(2Z)-1-(naphthalen-2-yloxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid > InChI=1/C23H22N2O6/c24-19(23(29)30)10-16-11-20(22(28)12-21(16)27)25-17(7-8-26)13-31-18-6-5-14-3-1-2-4-15(14)9-18/h1-9,11-12,19,25,27-28H,10,13,24H2,(H,29,30)/b17-7-/f/h29H > NC(CC1=C(O)C=C(O)C(NC(COC2=CC3=C(C=CC=C3)C=C2)=CC=O)=C1)C(O)=O > N[C@@H](CC1=C(O)C=C(O)C(N\C(COC2=CC3=C(C=CC=C3)C=C2)=C/C=O)=C1)C(O)=O $$$$ SDF file of DB02512 1,6-Fructose Diphosphate (Linear Form) 20 19 0 0 0 0 999 V2000 0.8983 1.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 0.3704 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7965 0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 0.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 0.2963 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 1.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 -0.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -0.1482 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5133 -0.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 0.1482 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5133 0.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 -1.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 -0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -0.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -0.2963 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5044 -1.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 0.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 M END > DB02512 > 1,6-Fructose Diphosphate (Linear Form) > C6H14O12P2 > 340.1157 > 339.996 > [(3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate > InChI=1/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3?,5-,6-/m1/s1/f/h11-12,14-15H > C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O > C(C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB02513 5-Methyl-2-(1-Methylethyl)Phenol 11 11 0 0 0 0 999 V2000 -0.5846 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 10 11 1 0 0 0 0 M END > DB02513 > 5-Methyl-2-(1-Methylethyl)Phenol > C10H14O > 150.2176 > 150.1045 > 5-methyl-2-propan-2-ylphenol > InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 > CC1=CC(=C(C=C1)C(C)C)O > CC1=CC(=C(C=C1)C(C)C)O $$$$ SDF file of DB02514 (2z)-3-{[Oxido(Oxo)Phosphino]Oxy}-2-Phenylacrylate 15 15 0 0 0 0 999 V2000 -1.6671 -0.0825 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -1.7325 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 -1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 M CHG 1 1 -1 M END > DB02514 > (2z)-3-{[Oxido(Oxo)Phosphino]Oxy}-2-Phenylacrylate > C9H6O5P- > 225.1147 > 224.9953 > (Z)-2-cyclohexyl-3-phosphooxyprop-2-enoate > InChI=1/C9H7O5P/c10-9(11)8(6-14-15(12)13)7-4-2-1-3-5-7/h1-6H,(H,10,11)/p-1/b8-6-/fC9H6O5P/q-1 > C1=CC=C(C=C1)C(=COP(=O)=O)C(=O)[O-] > C1=CC=C(C=C1)/C(=C/OP(=O)=O)/C(=O)[O-] $$$$ SDF file of DB02515 3-Phosphoglycerol 10 9 0 0 0 0 999 V2000 2.3542 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.0270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1070 0.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 0.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 0.0270 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 -0.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > DB02515 > 3-Phosphoglycerol > C3H9O6P > 172.0737 > 172.0137 > [(2S)-2,3-dihydroxypropyl] dihydrogen phosphate > InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1/f/h6-7H > C(C(COP(=O)(O)O)O)O > C([C@@H](COP(=O)(O)O)O)O $$$$ SDF file of DB02516 O5'-(4-(3-{2-[2-((R)-3-Hydroxy-4-(Trimethylammonio)-1-Oxo-Butyl)Sulfanyl-Ethylcarbamoyl]-Ethylcarbamoyl}-(R)-3-Hydroxy-2,2-Dimethyl-Propyl)-1-Hydroxy-3-Oxido-1,3-Dioxo-2,4-Dioxa-1,3-Diphosphabut-1-Yl) 3'-Phospho-Adenosine 58 60 0 0 0 0 999 V2000 3.3158 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 -0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 0.9107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4215 1.7312 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.2420 1.6450 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6010 1.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 2.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 3.0366 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.3252 3.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 2.3692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 3.5215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 3.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 3.6709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7518 4.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 4.7508 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5178 4.0834 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3428 4.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 3.4159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2878 2.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0948 2.4598 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 1.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 3.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 2.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 5.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 6.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 6.8703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 6.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 7.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 7.8529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 6.6154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 5.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 5.3779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 5.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 -1.0658 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0766 -1.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -1.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -0.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -2.2219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 -2.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 -3.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -3.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -3.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -4.5339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 -4.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 -5.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 -6.0255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 -6.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -7.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 -7.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 -8.0020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9629 -8.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -8.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -9.1581 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6498 -9.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2907 -9.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 -9.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 M CHG 2 7 -1 55 1 M END > DB02516 > O5'-(4-(3-{2-[2-((R)-3-Hydroxy-4-(Trimethylammonio)-1-Oxo-Butyl)Sulfanyl-Ethylcarbamoyl]-Ethylcarbamoyl}-(R)-3-Hydroxy-2,2-Dimethyl-Propyl)-1-Hydroxy-3-Oxido-1,3-Dioxo-2,4-Dioxa-1,3-Diphosphabut-1-Yl) 3'-Phospho-Adenosine > C28H49N8O18P3S > 910.7177 > 910.2098 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxy-4-trimethylazaniumylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] phosphate > InChI=1/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17-,21-,22-,23+,27-/m1/s1/f/h30-31,43-44,46H,29H2 > CC(C)(COP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C[N+](C)(C)C)O)O > CC(C)(COP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](C[N+](C)(C)C)O)O $$$$ SDF file of DB02517 D-Glutamic Acid 10 9 0 0 0 0 999 V2000 -0.6430 -1.1137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.2887 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0714 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -0.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02517 > D-Glutamic Acid > C5H9NO4 > 147.1293 > 147.0532 > (2R)-2-aminopentanedioic acid > InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H > C(CC(=O)O)C(C(=O)O)N > C(CC(=O)O)[C@H](C(=O)O)N $$$$ SDF file of DB02518 N-Acetylalanine 9 8 0 0 0 0 999 V2000 -0.4206 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.0546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4311 0.2732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB02518 > N-Acetylalanine > C5H9NO3 > 131.1299 > 131.0582 > 2-acetamidopropanoic acid > InChI=1/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/f/h6,8H > CC(C(=O)O)NC(=O)C > CC(C(=O)O)NC(=O)C $$$$ SDF file of DB02519 Indirubin-5-Sulphonate 24 27 0 0 0 0 999 V2000 2.7402 1.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 0.4727 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 -0.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 0.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 1.9651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 1.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 1.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 -0.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -0.4093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -1.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -2.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 -2.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 -1.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3704 -0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 -0.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 0.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 21 22 2 0 0 0 0 12 23 1 0 0 0 0 8 23 4 0 0 0 0 23 24 4 0 0 0 0 5 24 4 0 0 0 0 M END > DB02519 > Indirubin-5-Sulphonate > C16H10N2O5S > 342.326 > 342.031 > (3Z)-2-oxo-3-(3-oxo-1H-indol-2-ylidene)-1H-indole-5-sulfonic acid > InChI=1/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-/f/h18,21H > C1=CC=C2C(=C1)C(=O)C(=C3C4=C(C=CC(=C4)S(=O)(=O)O)NC3=O)N2 > C1=CC=C2C(=C1)C(=O)/C(=C/3\C4=C(C=CC(=C4)S(=O)(=O)O)NC3=O)/N2 $$$$ SDF file of DB02520 Diethylcarbamodithioic Acid 8 7 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB02520 > Diethylcarbamodithioic Acid > C5H11NS2 > 149.2775 > 149.0333 > diethylaminomethanedithioic acid > InChI=1/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/f/h7H > CCN(CC)C(=S)S > CCN(CC)C(=S)S $$$$ SDF file of DB02521 2,5,7-Trihydroxynaphthoquinone 15 16 0 0 0 0 999 V2000 2.1910 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 6 14 4 0 0 0 0 14 15 4 0 0 0 0 2 15 4 0 0 0 0 M END > DB02521 > 2,5,7-Trihydroxynaphthoquinone > C10H6O5 > 206.1516 > 206.0215 > 4,5,7-trihydroxynaphthalene-1,2-dione > InChI=1/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-13H > C1=C(C=C2C(=C1O)C(=CC(=O)C2=O)O)O > C1=C(C=C2C(=C1O)C(=CC(=O)C2=O)O)O $$$$ SDF file of DB02522 Phosphonopyruvate 10 9 0 0 0 0 999 V2000 1.2681 1.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 0.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 -0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 -0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 -0.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 0.0328 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 -0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 -0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > DB02522 > Phosphonopyruvate > C3H5O6P > 168.042 > 167.9824 > 2-oxo-3-phosphonopropanoic acid > InChI=1/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H > C(C(=O)C(=O)O)P(=O)(O)O > C(C(=O)C(=O)O)P(=O)(O)O $$$$ SDF file of DB02523 5'-[[2-(Aminooxy)Ethyl]Methylsulfonio]-5'-Deoxy-Adenosine 24 26 0 0 0 0 999 V2000 1.9272 -0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 -1.2443 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 2.5085 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 -1.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -1.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 -1.5430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0873 -1.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4199 -1.0949 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4199 -0.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 -0.0150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8496 -0.6824 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6746 -0.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 -1.3498 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6197 -2.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 0.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 1.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 2.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 1.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 2.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 3.0871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 1.8496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 0.6121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 15 24 4 0 0 0 0 18 24 4 0 0 0 0 M CHG 1 2 1 M END > DB02523 > 5'-[[2-(Aminooxy)Ethyl]Methylsulfonio]-5'-Deoxy-Adenosine > C13H22N6O4S+2 > 358.4166 > 358.1423 > 2-aminooxyethyl-[[(2S,3S,4R,5R)-5-(6-amino-2H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium > InChI=1/C13H22N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h6-7,9-10,13,20-21H,2-5,15H2,1H3,(H2,14,16)/q+2/t7-,9-,10-,13-,24-/m1/s1/f/h14H2 > C[S+](CCON)CC1C(C(C(O1)[N+]2=CN=C3C2=NCN=C3N)O)O > C[S+](CCON)C[C@@H]1[C@H]([C@H]([C@@H](O1)[N+]2=CN=C3C2=NCN=C3N)O)O $$$$ SDF file of DB02524 Spiro(2,4,6-Trinitrobenzene[1,2a]-2o',3o'-Methylene-Adenine-Triphosphate 46 50 0 0 0 0 999 V2000 1.8016 -4.1033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 -3.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 -2.8658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 -2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 -1.6283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 -1.7859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 -2.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 -3.1207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -2.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -1.0012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5325 -0.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 0.3336 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3025 1.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 1.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 2.0744 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.5798 2.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 1.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 2.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 3.0306 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.2548 3.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 2.2236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 3.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 2.5890 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 3.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 2.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 1.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 0.0787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5217 0.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -0.3338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5217 -1.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 -0.7463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4191 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6566 -0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4191 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -1.7627 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1816 -1.7627 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4191 -2.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4816 -0.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8941 -1.0483 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.8941 0.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 1.0951 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4191 1.8096 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1816 1.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 11 32 1 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 30 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 35 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 33 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 M CHG 5 38 1 39 -1 42 -1 44 1 45 -1 M END > DB02524 > Spiro(2,4,6-Trinitrobenzene[1,2a]-2o',3o'-Methylene-Adenine-Triphosphate > C16H16N8O19P3- > 717.2617 > 716.9745 > [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[hydroxy-(hydroxy-phosphonooxyphosphoryl)oxyphosphoryl]oxymethyl]-3',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxole-2,4'-cyclohexa-2,5-diene]-1'-ylidene]-dioxidoazanium > InChI=1/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H6-,17,18,19,25,26,31,32,33,34,35,36,37)/q-1/t7-,11-,12-,15-/m1/s1/f/h31-32,34,36H,17H2 > C1=C(C2(C(=CC1=[N+]([O-])[O-])[N+](=O)[O-])OC3C(OC(C3O2)N4C=NC5=C4N=CN=C5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+](=O)[O-] > C1=C(C2(C(=CC1=[N+]([O-])[O-])[N+](=O)[O-])O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C4N=CN=C5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+](=O)[O-] $$$$ SDF file of DB02525 D-Galactohydroximo-1,5-Lactam 13 13 0 0 0 0 999 V2000 0.6046 -1.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.7615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6046 -0.3490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 0.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 0.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.8885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1099 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -0.3490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB02525 > D-Galactohydroximo-1,5-Lactam > C6H12N2O5 > 192.1699 > 192.0746 > (3S,4S,5S,6R)-2-(hydroxyamino)-6-(hydroxymethyl)-3,4,5,6-tetrahydropyridine-3,4,5-triol > InChI=1/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3+,4+,5-/m1/s1/f/h8H > C(C1C(C(C(C(=N1)NO)O)O)O)O > C([C@@H]1[C@@H]([C@@H]([C@H](C(=N1)NO)O)O)O)O $$$$ SDF file of DB02526 CRA_10655 25 28 0 0 0 0 999 V2000 3.7882 -1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 0.1031 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0738 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 1.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 -0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -0.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -0.9133 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4097 -0.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 -1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 -1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -0.9133 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 17 24 4 0 0 0 0 13 24 4 0 0 0 0 24 25 1 0 0 0 0 M CHG 2 3 1 25 -1 M END > DB02526 > CRA_10655 > C19H21N4O2+ > 337.3956 > 337.1665 > 2-[5-(amino-azaniumylidenemethyl)-2H-benzimidazol-1-ium-2-yl]-6-cyclopentyloxyphenolate > InChI=1/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,19,24H,1-2,4-5H2,(H3,20,21)/p+1/fC19H21N4O2/h24h,22H,20-21H2/q+1 > C1CCC(C1)OC2=CC=CC(=C2[O-])C3[NH+]=C4C=CC(=CC4=N3)C(=[NH2+])N > C1CCC(C1)OC2=CC=CC(=C2[O-])C3[NH+]=C4C=CC(=CC4=N3)C(=[NH2+])N $$$$ SDF file of DB02527 Cyclic Adenosine Monophosphate 22 25 0 0 0 0 999 V2000 1.5948 -3.1828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5948 -2.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 -1.9453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5948 -0.7078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -0.8653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 -1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -2.2002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 -0.0807 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3257 0.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 1.2542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0123 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 2.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 2.3582 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.1343 2.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 3.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 1.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 0.9992 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9439 0.1742 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6113 -0.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > DB02527 > Cyclic Adenosine Monophosphate > C10H12N5O6P > 329.2059 > 329.0525 > (1S,6R,8R,9R)-8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol > InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h17H,11H2 > C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O > C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O $$$$ SDF file of DB02528 Tetrazolyl Histidine 15 16 0 0 0 0 999 V2000 0.2397 -1.5487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 -1.7202 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1193 -1.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 -0.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 -0.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 0.7574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 0.3449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 0.9874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8572 1.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 2.3223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 2.0673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 -2.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -3.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > DB02528 > Tetrazolyl Histidine > C7H9N7O > 207.1927 > 207.0869 > 2-amino-3-[1-(2H-1,2,3,4-tetrazol-5-yl)-1H-imidazol-4-yl]propanal > InChI=1/C7H9N7O/c8-5(3-15)1-6-2-14(4-9-6)7-10-12-13-11-7/h2-5H,1,8H2,(H,10,11,12,13)/f/h12H > NC(CC1=CN(C=N1)C2=NNN=N2)C=O > N[C@H](CC1=CN(C=N1)C2=NNN=N2)C=O $$$$ SDF file of DB02529 5-N-Acetyl-4-Amino-6-Diethylcarboxamide-4,5-Dihydro-2h-Pyran-2-Carboxylic Acid 21 21 0 0 0 0 999 V2000 2.1094 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6804 0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 1.0607 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0340 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 1.0607 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4630 1.4732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 0.2357 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4630 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 -0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > DB02529 > 5-N-Acetyl-4-Amino-6-Diethylcarboxamide-4,5-Dihydro-2h-Pyran-2-Carboxylic Acid > C13H23N3O5 > 301.3388 > 301.1638 > (4S,5R,6R)-5-acetamido-4-amino-6-(diethylcarbamoyl)oxane-2-carboxylic acid > InChI=1/C13H23N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h8-11H,4-6,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,9u,10+,11+/m0/s1/f/h15,19H > CCN(CC)C(=O)C1C(C(CC(O1)C(=O)O)N)NC(=O)C > CCN(CC)C(=O)[C@H]1[C@@H]([C@H](CC(O1)C(=O)O)N)NC(=O)C $$$$ SDF file of DB02530 Gamma(Amino)-Butyric Acid 7 6 0 0 0 0 999 V2000 1.9332 -0.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB02530 > Gamma(Amino)-Butyric Acid > C4H9NO2 > 103.1198 > 103.0633 > 4-aminobutanoic acid > InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/f/h6H > C(CC(=O)O)CN > C(CC(=O)O)CN $$$$ SDF file of DB02531 Isobutyric Acid 6 5 0 0 0 0 999 V2000 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB02531 > Isobutyric Acid > C4H8O2 > 88.1051 > 88.0524 > 2-methylpropanoic acid > InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/f/h5H > CC(C)C(=O)O > CC(C)C(=O)O $$$$ SDF file of DB02532 2,4,6-Triaminoquinazoline 13 14 0 0 0 0 999 V2000 2.1984 -0.6981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -0.2856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -1.5231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 5 12 4 0 0 0 0 12 13 4 0 0 0 0 2 13 4 0 0 0 0 M END > DB02532 > 2,4,6-Triaminoquinazoline > C8H9N5 > 175.1906 > 175.0858 > quinazoline-2,4,6-triamine > InChI=1/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)/f/h10-11H2 > C1=CC2=C(C=C1N)C(=NC(=N2)N)N > C1=CC2=C(C=C1N)C(=NC(=N2)N)N $$$$ SDF file of DB02533 Aminoguanidine 5 4 0 0 0 0 999 V2000 1.1226 -0.2160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.4861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 0.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -0.2160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > DB02533 > Aminoguanidine > CH6N4 > 74.0851 > 74.0592 > 2-aminoguanidine > InChI=1/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)/f/h2-3H2 > C(=NN)(N)N > C(=NN)(N)N $$$$ SDF file of DB02534 2-Allylphenol 10 10 0 0 0 0 999 V2000 0.6430 -1.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3575 -0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3575 0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 -0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > DB02534 > 2-Allylphenol > C9H10O > 134.1751 > 134.0732 > 2-prop-2-enylphenol > InChI=1/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2 > C=CCC1=CC=CC=C1O > C=CCC1=CC=CC=C1O $$$$ SDF file of DB02535 Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide 22 22 0 0 0 0 999 V2000 2.6306 -5.7563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 -4.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 -4.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 -3.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 -3.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 -2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -2.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 -0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 0.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 0.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 0.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 3.7313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 3.7313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 3.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 4.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 M END > DB02535 > Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide > C13H21N3O5S > 331.3879 > 331.1202 > N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-sulfamoylbenzamide > InChI=1/C13H21N3O5S/c14-5-7-20-9-10-21-8-6-16-13(17)11-1-3-12(4-2-11)22(15,18)19/h1-4H,5-10,14H2,(H,16,17)(H2,15,18,19)/f/h16H,15H2 > C1=CC(=CC=C1C(=O)NCCOCCOCCN)S(=O)(=O)N > C1=CC(=CC=C1C(=O)NCCOCCOCCN)S(=O)(=O)N $$$$ SDF file of DB02536 (2r)-2,3-Dihydroxypropanal 6 5 0 0 0 0 999 V2000 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 M END > DB02536 > (2r)-2,3-Dihydroxypropanal > C3H6O3 > 90.0779 > 90.0317 > (2R)-2,3-dihydroxypropanal > InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1 > C(C(C=O)O)O > C([C@H](C=O)O)O $$$$ SDF file of DB02537 2-Hydroxy-5-({1-[(4-Methylphenoxy)Methyl]-3-Oxoprop-1-Enyl}Amino)-L-Tyrosine 28 29 0 0 0 0 999 V2000 -1.2719 -5.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -4.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -3.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -2.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -1.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -0.0737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 2.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 1.9888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3005 1.1638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 2.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 3.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 1.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 2.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 3.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 1.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 1.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 -2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 -3.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 12 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 10 22 4 0 0 0 0 22 23 1 0 0 0 0 8 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 5 27 4 0 0 0 0 27 28 4 0 0 0 0 2 28 4 0 0 0 0 M END > DB02537 > 2-Hydroxy-5-({1-[(4-Methylphenoxy)Methyl]-3-Oxoprop-1-Enyl}Amino)-L-Tyrosine > C20H22N2O6 > 386.3985 > 386.1478 > 2-amino-3-(2,4-dihydroxy-5-{[(2Z)-1-(4-methylphenoxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid > InChI=1/C20H22N2O6/c1-12-2-4-15(5-3-12)28-11-14(6-7-23)22-17-9-13(8-16(21)20(26)27)18(24)10-19(17)25/h2-7,9-10,16,22,24-25H,8,11,21H2,1H3,(H,26,27)/b14-6-/f/h26H > CC1=CC=C(OCC(NC2=C(O)C=C(O)C(CC(N)C(O)=O)=C2)=CC=O)C=C1 > CC1=CC=C(OC\C(NC2=C(O)C=C(O)C(C[C@H](N)C(O)=O)=C2)=C\C=O)C=C1 $$$$ SDF file of DB02538 N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide 20 22 0 0 0 0 999 V2000 1.5580 2.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 2.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 1.2359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 1.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 1.6774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 0.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 0.2797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 -0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 -0.9314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 -0.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 -1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 -2.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 -1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 -2.0113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 -1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0412 -1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 11 19 4 0 0 0 0 19 20 1 0 0 0 0 M END > DB02538 > N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide > C14H13N5O > 267.2859 > 267.112 > N-[4-(2-methylimidazo[3,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide > InChI=1/C14H13N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-8H,1-2H3,(H,15,17,18,20)/f/h17H > CC1=C(N2C=CC=CC2=N1)C3=NC(=NC=C3)NC(=O)C > CC1=C(N2C=CC=CC2=N1)C3=NC(=NC=C3)NC(=O)C $$$$ SDF file of DB02539 S-Ethylisothiourea 6 5 0 0 0 0 999 V2000 1.5480 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB02539 > S-Ethylisothiourea > C3H8N2S > 104.174 > 104.0408 > ethylsulfanylmethanimidamide > InChI=1/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)/f/h4H,5H2/b4-3- > CCSC(=N)N > CCSC(=N)N $$$$ SDF file of DB02540 10-Formyl-5,8,10-Trideazafolic Acid 35 37 0 0 0 0 999 V2000 5.7974 1.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 1.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2251 1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2251 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 0.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 0.5539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7961 1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 1.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 1.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 0.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3473 0.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3473 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 -1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 -1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 -1.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 -0.6836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4907 -1.0961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2052 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9196 -1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 0.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3486 -1.0961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4907 -1.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 -2.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 -2.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 0.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 0.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 -0.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 0.5539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 7 31 4 0 0 0 0 31 32 4 0 0 0 0 4 32 4 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 2 35 1 0 0 0 0 M END > DB02540 > 10-Formyl-5,8,10-Trideazafolic Acid > C23H28N4O8 > 488.4904 > 488.1907 > 4-aminobutanoic acid; (2S)-3-(2-amino-4-oxo-1H-quinazolin-6-yl)-2-phenylpropanoic acid; formaldehyde; formic acid > InChI=1/C17H15N3O3.C4H9NO2.CH2O2.CH2O/c18-17-19-14-7-6-10(9-13(14)15(21)20-17)8-12(16(22)23)11-4-2-1-3-5-11;5-3-1-2-4(6)7;2-1-3;1-2/h1-7,9,12H,8H2,(H,22,23)(H3,18,19,20,21);1-3,5H2,(H,6,7);1H,(H,2,3);1H2/t12-;;;/m0.../s1/f/h19,22H,18H2;6H;2H; > C=O.C1=CC=C(C=C1)C(CC2=CC3=C(C=C2)NC(=NC3=O)N)C(=O)O.C(CC(=O)O)CN.C(=O)O > C=O.C1=CC=C(C=C1)[C@H](CC2=CC3=C(C=C2)NC(=NC3=O)N)C(=O)O.C(CC(=O)O)CN.C(=O)O $$$$ SDF file of DB02541 4-Hydroxybutan-1-Aminium 6 5 0 0 0 0 999 V2000 1.7862 0.2062 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M CHG 1 1 1 M END > DB02541 > 4-Hydroxybutan-1-Aminium > C4H12NO+ > 90.1442 > 90.0919 > 4-hydroxybutylazanium > InChI=1/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1/fC4H12NO/h5H/q+1 > C(CCO)C[NH3+] > C(CCO)C[NH3+] $$$$ SDF file of DB02542 (4s)-5-Fluoro-L-Leucine 10 9 0 0 0 0 999 V2000 0.8574 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.0825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5718 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 0.0825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.0825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5716 0.9075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02542 > (4s)-5-Fluoro-L-Leucine > C6H12FNO2 > 149.1634 > 149.0852 > 2-amino-5-fluoro-4-methylpentanoic acid > InChI=1/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/f/h9H > CC(CF)CC(N)C(O)=O > C[C@H](CF)C[C@H](N)C(O)=O $$$$ SDF file of DB02543 Pyrrole-2-Carboxylate 8 8 0 0 0 0 999 V2000 -0.9387 1.1073 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7986 0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 -0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -0.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 M CHG 1 1 -1 M END > DB02543 > Pyrrole-2-Carboxylate > C5H4NO2- > 110.0908 > 110.0242 > 1H-pyrrole-2-carboxylate > InChI=1/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1/fC5H4NO2/q-1 > C1=CNC(=C1)C(=O)[O-] > C1=CNC(=C1)C(=O)[O-] $$$$ SDF file of DB02544 N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine 28 30 0 0 0 0 999 V2000 -4.9342 0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 -0.7920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2197 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0763 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 -1.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 -1.0469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 -0.3795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0571 1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 2.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 2.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 3.4264 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 2.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 1.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6487 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3631 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0776 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 13 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 14 25 4 0 0 0 0 10 25 4 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > DB02544 > N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine > C23H27BrN2OS > 459.4423 > 458.1027 > (6-{[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy}hexyl)(methyl)prop-2-en-1-ylamine > InChI=1/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 > CN(CCCCCCOC1=CC2=C(C=C1)C(=NS2)C3=CC=C(Br)C=C3)CC=C > CN(CCCCCCOC1=CC2=C(C=C1)C(=NS2)C3=CC=C(Br)C=C3)CC=C $$$$ SDF file of DB02545 Fexaramine 37 40 0 0 0 0 999 V2000 2.3751 -2.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 -2.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -2.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 -0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 1.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 1.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 2.0179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 1.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 -0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 -2.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 -3.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 -2.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 -4.1696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 -4.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 -4.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 2.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 3.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 3.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 2.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 3.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 4.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 4.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 4.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 18 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 32 37 4 0 0 0 0 M END > DB02545 > Fexaramine > C32H36N2O3 > 496.6398 > 496.2726 > methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-dimethylaminophenyl)phenyl]methyl]amino]phenyl]prop-2-enoate > InChI=1/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+ > CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CN(C3=CC=CC(=C3)C=CC(=O)OC)C(=O)C4CCCCC4 > CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CN(C3=CC=CC(=C3)\C=C\C(=O)OC)C(=O)C4CCCCC4 $$$$ SDF file of DB02547 Guanosine-5'-Diphosphate-Rhamnose 38 41 0 0 0 0 999 V2000 0.9227 -4.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 -3.8271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7626 -3.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 -2.6711 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6025 -2.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 -1.5150 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.5092 -1.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -1.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.6945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 -0.2096 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.5925 0.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -0.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 0.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 0.4247 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0190 1.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 1.5046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2505 0.8372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0755 0.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 0.1697 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0206 -0.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 2.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5356 2.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 3.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 3.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 3.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 4.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 3.3692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 2.1317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 2.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 2.1317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 -2.1861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2677 -1.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 -2.5217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2397 -2.0368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 -3.3422 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4122 -3.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 22 31 4 0 0 0 0 25 31 4 0 0 0 0 29 32 1 0 0 0 0 4 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 2 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > DB02547 > Guanosine-5'-Diphosphate-Rhamnose > C16H25N5O15P2 > 589.3417 > 589.0822 > [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphoryl] hydrogen phosphate > InChI=1/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1/f/h19,28,30H,17H2 > CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O)O > C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)O)O)O)O $$$$ SDF file of DB02548 1-O-Phosphono-D-Glucitol, D-Glucitol-6-Phosphate 16 15 0 0 0 0 999 V2000 3.3340 0.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 0.2516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8551 1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -0.2058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2742 -1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 0.1601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4291 0.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.2973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1518 -1.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -0.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -0.0229 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 0.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 0.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > DB02548 > 1-O-Phosphono-D-Glucitol, D-Glucitol-6-Phosphate > C6H15O9P > 262.1517 > 262.0454 > [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dihydrogen phosphate > InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H > C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O > C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O $$$$ SDF file of DB02549 3'-O-Acetylthymidine-5'-Diphosphate 28 29 0 0 0 0 999 V2000 1.3511 -2.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 -2.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 -3.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -1.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -1.2086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0316 -0.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 -0.1287 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2470 0.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 -0.5412 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0629 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 0.1733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 0.1733 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.3004 -0.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 0.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 0.1733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 0.8878 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 0.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 1.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9504 1.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 0.3562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4527 0.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 1.8110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 1.6617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 1.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8592 1.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 20 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > DB02549 > 3'-O-Acetylthymidine-5'-Diphosphate > C12H18N2O12P2 > 444.225 > 444.0335 > [(2R,3S,5R)-2-[(hydroxy-phosphonooxyphosphoryl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate > InChI=1/C12H18N2O12P2/c1-6-4-14(12(17)13-11(6)16)10-3-8(24-7(2)15)9(25-10)5-23-28(21,22)26-27(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,21,22)(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1/f/h13,18-19,21H > CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)OC(=O)C > CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)OC(=O)C $$$$ SDF file of DB02550 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine 30 32 0 0 0 0 999 V2000 -0.1431 2.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 2.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 1.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 0.3652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 0.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 1.3477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8416 0.1102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8416 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -1.1273 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 -1.1273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -0.9697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 -1.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -2.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 -3.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -3.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 -4.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 -0.3023 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 1.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5694 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 1.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 2.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 2.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 9 16 4 0 0 0 0 16 17 4 0 0 0 0 7 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 5 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 4 0 0 0 0 3 28 4 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > DB02550 > 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine > C20H21ClFN5O3 > 433.8638 > 433.1317 > 8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine > InChI=1/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)/f/h23H2 > COC1=C(C(=C(C(=C1)CC2=NC3=C(N2CCCC#C)N=C(N=C3N)F)Cl)OC)OC > COC1=C(C(=C(C(=C1)CC2=NC3=C(N2CCCC#C)N=C(N=C3N)F)Cl)OC)OC $$$$ SDF file of DB02551 6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine 28 31 0 0 0 0 999 V2000 4.0061 -0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -0.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.3683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0061 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 1.6058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 1.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 1.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 0.3683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 1.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -0.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 -0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -2.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 -0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 -0.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 -2.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 -2.9317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 -1.6942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 4 0 0 0 0 14 23 4 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 10 27 4 0 0 0 0 27 28 4 0 0 0 0 3 28 1 0 0 0 0 7 28 4 0 0 0 0 M END > DB02551 > 6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine > C23H24N4O > 372.4629 > 372.195 > 6-carbamimidoyl-N-[(4R)-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide > InChI=1/C23H24N4O/c1-2-14-12-26-13-19-7-8-20(11-21(14)19)27-23(28)18-6-4-15-9-17(22(24)25)5-3-16(15)10-18/h3-11,14,26H,2,12-13H2,1H3,(H3,24,25)(H,27,28)/t14-/m0/s1/f/h24,27H,25H2/b24-22- > CCC1CNCC2=C1C=C(C=C2)NC(=O)C3=CC4=C(C=C3)C=C(C=C4)C(=N)N > CC[C@H]1CNCC2=C1C=C(C=C2)NC(=O)C3=CC4=C(C=C3)C=C(C=C4)C(=N)N $$$$ SDF file of DB02552 Geranyl Diphosphate 19 18 0 0 0 0 999 V2000 3.5766 1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1279 -0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 -0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 -0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -0.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 -0.6941 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.1123 -1.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5941 0.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 -0.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 0.3729 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6116 0.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 0.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 1.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 M END > DB02552 > Geranyl Diphosphate > C10H20O7P2 > 314.2091 > 314.0684 > [(2E)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate > InChI=1/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+/f/h11-12,14H > CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C > CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C $$$$ SDF file of DB02553 Glutathionylspermidine Disulfide 58 57 0 0 0 0 999 V2000 11.7906 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0690 -0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3619 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6403 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9331 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2116 -0.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5044 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7828 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3541 -0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 0.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 -1.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 0.1750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0679 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 0.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 -0.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 -0.1750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8039 -0.9998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 -1.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 -0.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 -2.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 -2.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 -3.4495 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5688 -3.8744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 -3.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7047 -3.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 -4.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 1.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9254 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6614 -0.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0757 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7828 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5044 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2116 0.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9331 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6403 0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3619 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0690 0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7906 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 0.9998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 1.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2327 0.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 2.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2615 2.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 3.4495 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5688 3.8744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 3.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 3.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 4.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 22 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 17 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 M END > DB02553 > Glutathionylspermidine Disulfide > C34H66N12O10S2 > 867.0922 > 866.4466 > (2R)-2-amino-5-[[(2R)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-3-[(2R)-3-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-2-[[(4R)-4-amino-5-hydroxy-5-oxopentanoyl]amino]-3-oxopropyl]disulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/t23-,24-,25+,26+/m1/s1/f/h41-46,53,55H > C(CCNCCCNC(=O)CNC(=O)C(CSSCC(C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CCC(C(=O)O)N)NC(=O)CCC(C(=O)O)N)CN > C(CCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@H](C(=O)O)N)NC(=O)CC[C@H](C(=O)O)N)CN $$$$ SDF file of DB02554 Sulfoquinovose-Uridine-C1,5'-Diphosphate 39 41 0 0 0 0 999 V2000 -1.4089 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6638 -0.6596 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4708 -0.8312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0228 -0.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 -1.6158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5327 -1.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0848 -1.1742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 -1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 -0.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 -0.5611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 -2.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -2.0573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8147 -2.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 -2.4989 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.1638 -3.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 -1.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 -2.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -1.5428 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.8388 -1.7977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 -1.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 -0.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 0.6396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7966 0.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 1.7195 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0120 1.9744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7571 2.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 1.3070 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2979 1.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 2.2044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 1.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 2.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 3.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4664 3.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0453 3.5098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 3.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 3.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 -1.2727 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3048 -1.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 30 36 1 0 0 0 0 36 37 2 0 0 0 0 12 38 1 0 0 0 0 2 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > DB02554 > Sulfoquinovose-Uridine-C1,5'-Diphosphate > C15H24N2O19P2S > 630.3656 > 630.0169 > [(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid > InChI=1/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1/f/h16,25,27,29H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CS(=O)(=O)O)O)O)O)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)O)O)O)O)O)O $$$$ SDF file of DB02555 SP4160 89 92 0 1 0 0 0 0 0999 V2000 6.0580 -1.5402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0580 -3.5402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 4.1302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 6.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7901 -4.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3881 -9.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 3.4257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2901 0.9987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 5.9573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 8.5934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7061 8.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6881 10.1757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6561 -9.0402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7023 1.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7078 1.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1090 2.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 2.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 3.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 4.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7901 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 5.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8779 1.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7901 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 7.6799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1646 6.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 7.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 8.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 -2.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6561 -2.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 -3.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6561 -3.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 8.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 9.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7901 -3.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7926 9.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6561 -5.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6561 -6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5221 -6.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7901 -6.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5221 -7.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7901 -7.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6561 -8.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5221 -9.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5221 -10.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 1.2413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8787 1.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 1.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5397 3.1672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 2.3745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 2.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 2.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0785 3.8021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3503 4.1262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 -0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8597 4.8016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 5.5943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3763 2.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2423 2.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3794 1.4433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1413 5.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 8.1815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 7.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 6.9794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 7.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1930 -1.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 8.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 8.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 7.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 9.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 9.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 9.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1930 -3.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2667 -5.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 -4.4575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 8.1579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2077 9.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 10.4279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1896 10.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0591 -6.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 -6.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0591 -7.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 -7.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1192 -9.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9021 -10.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5221 -11.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1421 -10.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 33 1 0 0 0 0 3 21 2 0 0 0 0 4 28 2 0 0 0 0 5 37 1 0 0 0 0 5 39 1 0 0 0 0 6 46 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 23 2 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 10 63 1 0 0 0 0 27 11 1 1 0 0 0 11 38 2 0 0 0 0 12 38 1 0 0 0 0 12 78 1 0 0 0 0 12 79 1 0 0 0 0 13 38 1 0 0 0 0 13 80 1 0 0 0 0 13 81 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 86 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 1 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 26 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 30 67 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 68 1 0 0 0 0 33 37 2 0 0 0 0 34 37 1 0 0 0 0 34 75 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 39 40 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 82 1 0 0 0 0 42 44 2 0 0 0 0 42 83 1 0 0 0 0 43 45 2 0 0 0 0 43 84 1 0 0 0 0 44 45 1 0 0 0 0 44 85 1 0 0 0 0 46 47 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 M END > DB02555 > SP4160 > C33H42Cl2N8O4 > 685.6438 > 684.2706 > (2R)-N-[2-[4-[5-[4-[(4-acetamidophenyl)methoxy]-2,3-dichlorophenyl]-2-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)-4-methylpentanamide > InChI=1/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/t26-/m1/s1/f/h38-39H,36-37H2 > CC(C)CC(C(=O)NCC(=O)N1CCC(CC1)C2=CC(=NN2C)C3=C(C(=C(C=C3)OCC4=CC=C(C=C4)NC(=O)C)Cl)Cl)N=C(N)N > CC(C)C[C@H](C(=O)NCC(=O)N1CCC(CC1)C2=CC(=NN2C)C3=C(C(=C(C=C3)OCC4=CC=C(C=C4)NC(=O)C)Cl)Cl)N=C(N)N $$$$ SDF file of DB02556 D-Phenylalanine 12 12 0 0 0 0 999 V2000 1.0717 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB02556 > D-Phenylalanine > C9H11NO2 > 165.1891 > 165.079 > (2R)-2-amino-3-phenylpropanoic acid > InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1/f/h11H > C1=CC=C(C=C1)CC(C(=O)O)N > C1=CC=C(C=C1)C[C@H](C(=O)O)N $$$$ SDF file of DB02557 Phosphoramidon 37 39 0 0 0 0 999 V2000 1.3333 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 -0.0516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6304 -0.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 -1.0077 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.6700 -0.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 -1.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 -1.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 -2.4055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7813 -2.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -2.8470 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5777 -2.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 -3.6316 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0679 -4.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -3.8032 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5461 -4.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 -3.1901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6501 -3.3616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 1.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 0.9046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 1.6892 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3004 1.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 3.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 3.9802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 3.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 4.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 3.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 2.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 2.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 2.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 2.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 3.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 26 34 4 0 0 0 0 29 34 4 0 0 0 0 24 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 M END > DB02557 > Phosphoramidon > C23H34N3O10P > 543.5039 > 543.1982 > (2S)-2-[[(2R)-2-[[hydroxy-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphoryl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > InChI=1/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16+,17-,18-,19+,20+,23-/m0/s1/f/h25-26,31,33H > CC1C(C(C(C(O1)OP(=O)(NC(CC(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O > C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OP(=O)(N[C@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O $$$$ SDF file of DB02558 N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine 28 29 0 0 0 0 999 V2000 2.3986 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 1.9741 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9696 1.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.3241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4593 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -1.7384 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2552 -2.1509 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -4.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 3.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 3.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END > DB02558 > N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine > C21H24N2O4S > 400.4913 > 400.1457 > (2S)-2-[[(2S)-3-phenyl-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid > InChI=1/C21H24N2O4S/c1-14(21(26)27)22-19(24)17(12-15-8-4-2-5-9-15)23-20(25)18(28)13-16-10-6-3-7-11-16/h2-11,14,17-18,28H,12-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t14-,17-,18+/m0/s1/f/h22-23,26H > CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)S > C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)S $$$$ SDF file of DB02559 6-(Octahydro-1h-Indol-1-Ylmethyl)Decahydroquinazoline-2,4-Diamine 22 25 0 0 0 0 999 V2000 3.7151 -0.8477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 -0.6762 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6531 0.1085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 0.2800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5912 1.0646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 -0.3331 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4872 -0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 -0.7747 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1901 -1.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5491 -1.1177 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3561 -1.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 0.1815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 1.2614 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6259 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 1.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6259 0.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 0.4364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 17 22 1 0 0 0 0 M END > DB02559 > 6-(Octahydro-1h-Indol-1-Ylmethyl)Decahydroquinazoline-2,4-Diamine > C17H33N5 > 307.4774 > 307.2736 > (6S)-6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline-2,4-diamine > InChI=1/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12u,13u,14u,15u,16?,17?/m0/s1 > C1CCC2C(C1)CCN2CC3CCC4C(C3)C(NC(N4)N)N > C1CCC2C(C1)CCN2C[C@H]3CCC4C(C3)C(NC(N4)N)N $$$$ SDF file of DB02560 D-Para-Chlorophenyl-1-Acteamidoboronic Acid Alanine 23 23 0 0 0 0 999 V2000 0.6927 1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 1.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 0.4532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 0.0407 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3238 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 1.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 2.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 2.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 3.7532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 2.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 1.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -0.7843 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 1.2157 -0.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 -0.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -1.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -2.8468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3907 -3.2593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -3.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 -2.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -4.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 7 13 4 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 1 14 -1 M END > DB02560 > D-Para-Chlorophenyl-1-Acteamidoboronic Acid Alanine > C13H19BClN2O6 > 345.5638 > 345.1025 > (2-amino-2-carboxyethoxy)[2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide > InChI=1/C13H19BClN2O6/c1-8(18)17-12(6-9-2-4-10(15)5-3-9)14(21,22)23-7-11(16)13(19)20/h2-5,11-12,21-22H,6-7,16H2,1H3,(H,17,18)(H,19,20)/q-1/f/h17,19H > CC(=O)NC(CC1=CC=C(Cl)C=C1)[B-](O)(O)OCC(N)C(O)=O > CC(=O)N[C@H](CC1=CC=C(Cl)C=C1)[B-](O)(O)OC[C@H](N)C(O)=O $$$$ SDF file of DB02561 Beta-D-Fructopyranose 12 12 0 0 0 0 999 V2000 1.1991 -1.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 -1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 -0.5440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0930 -1.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -0.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 1.1060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1508 1.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 0.6935 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2781 1.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 -0.1315 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2781 -0.5440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB02561 > Beta-D-Fructopyranose > C6H12O6 > 180.1559 > 180.0634 > (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol > InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 > C1C(C(C(C(O1)(CO)O)O)O)O > C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O $$$$ SDF file of DB02562 Quinonoid 7,8-Tetrahydrobiopterin 17 18 0 0 0 0 999 V2000 2.2275 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -0.1699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9419 -0.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -0.5824 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5130 -1.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -0.1699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7985 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 1.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 1.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 -0.1699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -1.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 1.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > DB02562 > Quinonoid 7,8-Tetrahydrobiopterin > C9H13N5O3 > 239.2312 > 239.1018 > (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-6,7-dihydro-1H-pteridin-4-one > InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1/f/h13H,10H2 > CC(C(C1CN=C2C(=N1)C(=O)N=C(N2)N)O)O > C[C@@H]([C@@H]([C@H]1CN=C2C(=N1)C(=O)N=C(N2)N)O)O $$$$ SDF file of DB02563 Hexanoyl-Coenzyme A 55 57 0 0 0 0 999 V2000 -4.3737 -9.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 -9.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5338 -8.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 -8.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6939 -7.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -7.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -7.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 -6.5217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 -6.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -5.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2604 -5.0301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 -4.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 -3.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -3.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6658 -3.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 -2.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5057 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -1.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 -1.5620 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9268 -2.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 -0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 -0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 0.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 1.2350 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.0922 1.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 1.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 2.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 2.5404 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.1755 3.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2056 1.8730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 3.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 2.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 3.1747 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6020 3.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 4.2547 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6675 3.5872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4925 3.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 2.9198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4376 2.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 1.9636 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 1.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 2.7706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 1.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 5.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 5.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 6.3742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 6.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 6.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 7.3567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 6.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 5.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 4.8817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 5.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 2 0 0 0 0 37 46 1 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 1 0 0 0 0 50 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 46 55 4 0 0 0 0 49 55 4 0 0 0 0 M END > DB02563 > Hexanoyl-Coenzyme A > C27H46N7O17P3S > 865.6771 > 865.1884 > S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hexanethioate > InChI=1/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22?,26-/m1/s1/f/h29-30,40-41,43,45H,28H2 > CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O > CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O $$$$ SDF file of DB02564 Spermine (Fully Protonated Form) 14 13 0 0 0 0 999 V2000 4.6441 0.2063 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2063 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.2063 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 4 1 1 5 1 10 1 14 1 M END > DB02564 > Spermine (Fully Protonated Form) > C10H30N4+4 > 206.372 > 206.247 > 3-azaniumylpropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium > InChI=1/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4/fC10H30N4/h11-14H/q+4 > C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+] > C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+] $$$$ SDF file of DB02565 4-Dimethylamino-N-(6-Hydroxycarbamoyethyl)Benzamide-N-Hydroxy-7-(4-Dimethyla Minobenzoyl)Aminoheptanamide 22 22 0 0 0 0 999 V2000 -1.7537 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 4.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1042 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > DB02565 > 4-Dimethylamino-N-(6-Hydroxycarbamoyethyl)Benzamide-N-Hydroxy-7-(4-Dimethyla Minobenzoyl)Aminoheptanamide > C16H25N3O3 > 307.388 > 307.1896 > 4-dimethylamino-N-(7-hydroxy-7-nitrosoheptyl)benzamide > InChI=1/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,15,20H,3-7,12H2,1-2H3,(H,17,21)/f/h17H > CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(N=O)O > CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(N=O)O $$$$ SDF file of DB02566 8-Hydroxy-4-(1-Hydroxyethyl)Quinoline-2-Carboxylic Acid 17 18 0 0 0 0 999 V2000 -0.5043 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -1.5772 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9246 -1.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 0.8978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 0.8978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2188 1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 0.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 4 14 4 0 0 0 0 8 14 4 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB02566 > 8-Hydroxy-4-(1-Hydroxyethyl)Quinoline-2-Carboxylic Acid > C12H13NO4 > 235.2359 > 235.0845 > (8S)-8-hydroxy-4-(1-hydroxyethyl)-7,8-dihydroquinoline-2-carboxylic acid > InChI=1/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1/f/h16H > CC(C1=CC(=NC2=C1C=CCC2O)C(=O)O)O > C[C@@H](C1=CC(=NC2=C1C=CC[C@@H]2O)C(=O)O)O $$$$ SDF file of DB02567 PD173955 29 32 0 0 0 0 999 V2000 5.3709 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 -0.9815 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9419 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9419 0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 -0.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 0.2560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4883 -0.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 -0.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 -1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -0.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4883 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4883 1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 1.9060 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 -0.5690 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 12 19 4 0 0 0 0 19 20 4 0 0 0 0 9 20 4 0 0 0 0 14 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 21 27 4 0 0 0 0 27 28 1 0 0 0 0 7 29 4 0 0 0 0 3 29 4 0 0 0 0 M END > DB02567 > PD173955 > C21H16Cl2N4OS > 443.3489 > 442.0422 > 6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)amino]pyrido[6,5-d]pyrimidin-7-one > InChI=1/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)/f/h25H > CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC(=CC=C4)SC > CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC(=CC=C4)SC $$$$ SDF file of DB02568 Peldesine 29 31 0 0 0 0 0 0 0999 V2000 4.2690 -2.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -1.3638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 0.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 0.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -0.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6811 2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0382 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6596 2.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3274 1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 1.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 1.2835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -0.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -1.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 2.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8456 0.0687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8522 3.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9341 1.9427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 16 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 29 1 0 0 0 0 M END > DB02568 > Peldesine > C12H11N5O > 241.2486 > 241.0964 > 2-amino-7-(pyridin-3-ylmethyl)-1,5-dihydropyrrolo[2,3-e]pyrimidin-4-one > InChI=1/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)/f/h16H,13H2 > C1=CC(=CN=C1)CC2=CNC3=C2NC(=NC3=O)N > C1=CC(=CN=C1)CC2=CNC3=C2NC(=NC3=O)N $$$$ SDF file of DB02569 2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Diphosphate 24 25 0 0 0 0 999 V2000 -0.6447 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 -1.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.9888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -0.2041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4543 0.0508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 0.8758 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2131 1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 1.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 1.5101 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.1493 2.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 0.8426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 1.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 1.6594 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 2.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7198 0.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 0.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 -1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5558 -1.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0037 -2.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 -3.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 5 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > DB02569 > 2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Diphosphate > C10H14N2O10P2 > 384.1731 > 384.0124 > [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C10H14N2O10P2/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(21-8)5-20-24(18,19)22-23(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1/f/h11,15-16,18H > CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)OP(=O)(O)O > CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB02570 PD150606 13 13 0 0 0 0 999 V2000 -0.3298 -2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.0471 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0992 -0.6346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.6654 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 7 13 4 0 0 0 0 M END > DB02570 > PD150606 > C9H9IO2S > 308.136 > 307.9368 > (2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid > InChI=1/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1/f/h11H > C1=CC(=CC=C1CC(C(=O)O)S)I > C1=CC(=CC=C1C[C@@H](C(=O)O)S)I $$$$ SDF file of DB02571 2-Amino-6-Oxo-Hexanoic Acid 10 9 0 0 0 0 999 V2000 -0.8680 -0.9632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -0.1409 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0543 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 0.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 1.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 -0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02571 > 2-Amino-6-Oxo-Hexanoic Acid > C6H11NO3 > 145.1564 > 145.0739 > (2S)-2-amino-6-oxohexanoic acid > InChI=1/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1/f/h9H > C(CC=O)CC(C(=O)O)N > C(CC=O)C[C@@H](C(=O)O)N $$$$ SDF file of DB02572 BV4 126133 0 0 0 0 999 V2000 -1.7002 -1.6351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 -0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 -0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 -0.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 0.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 0.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -0.0985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 0.6411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5709 1.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3678 1.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9511 1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7480 1.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3314 2.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1283 2.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7116 2.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5085 2.4903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0919 3.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9169 3.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5002 2.4903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2971 2.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8805 2.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6774 2.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2607 1.7507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0472 0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6306 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4275 0.5839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0108 0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7973 -0.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3807 -1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1671 -2.1766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7505 -2.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5474 -2.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5370 -3.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7401 -3.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5266 -4.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7297 -4.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1463 -4.1974 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.3598 -3.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7765 -2.8172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.9900 -2.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7869 -1.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9796 -3.0307 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.3962 -2.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7661 -3.8276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.9692 -4.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3494 -4.4109 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.1359 -5.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1099 -5.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9068 -4.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1203 -4.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4902 -5.5204 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 19.2871 -5.3069 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 18.2767 -6.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6410 1.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0576 1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9169 3.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5002 4.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0919 3.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5085 4.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 -0.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 -1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0909 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3044 -0.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6743 -1.5779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0545 -1.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8514 -1.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4348 -2.3176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2316 -2.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8150 -2.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6119 -2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1953 -3.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9921 -2.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5755 -3.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3724 -3.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9558 -3.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7527 -3.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3360 -4.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.1329 -3.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5454 -3.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3319 -2.4419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.9152 -1.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7017 -1.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2851 -0.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0716 0.3186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.2747 0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0611 1.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6445 1.9124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.4310 2.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6341 2.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4206 3.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6237 3.9332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.4101 4.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9935 5.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6133 4.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0299 4.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2330 4.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6496 3.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8632 3.1936 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -11.6601 2.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8736 2.1832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -12.6705 1.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2538 2.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2902 1.5998 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -11.5037 0.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4933 1.8133 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -9.9100 1.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2798 2.6102 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -9.4829 2.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0195 5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6028 5.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3997 5.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3893 6.7510 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -11.9727 7.3343 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.5924 6.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.4414 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6549 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2599 -3.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0568 -3.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.8474 -4.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0609 -5.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 42 51 1 0 0 0 0 51 52 1 0 0 0 0 40 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 38 55 4 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 31 59 1 0 0 0 0 59 60 1 0 0 0 0 28 60 1 0 0 0 0 23 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 22 63 1 0 0 0 0 63 64 2 0 0 0 0 2 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 98100 1 0 0 0 0 100101 4 0 0 0 0 101102 4 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 106109 1 0 0 0 0 109110 1 0 0 0 0 109111 1 0 0 0 0 111112 1 0 0 0 0 111113 1 0 0 0 0 104113 1 0 0 0 0 113114 1 0 0 0 0 102115 4 0 0 0 0 115116 4 0 0 0 0 116117 4 0 0 0 0 100117 4 0 0 0 0 116118 1 0 0 0 0 118119 1 0 0 0 0 118120 2 0 0 0 0 93121 1 0 0 0 0 121122 1 0 0 0 0 90122 1 0 0 0 0 85123 1 0 0 0 0 123124 2 0 0 0 0 123125 1 0 0 0 0 84125 1 0 0 0 0 125126 2 0 0 0 0 M CHG 4 56 1 57 -1 118 1 119 -1 M END > DB02572 > BV4 > C13H16N2O9 > 344.2741 > 344.0856 > 3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide > InChI=1/C13H16N2O9/c14-12(20)5-1-6(15(21)22)3-7(2-5)23-13-11(19)10(18)9(17)8(4-16)24-13/h1-3,8-11,13,16-19H,4H2,(H2,14,20)/t8-,9+,10+,11-,13+/m1/s1/f/h14H2 > C1=C(C=C(C=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)N > C1=C(C=C(C=C1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)N $$$$ SDF file of DB02573 2'-Deoxycytidine-2'-Deoxyadenosine-3',5'-Monophosphate 37 41 0 0 0 0 999 V2000 4.2165 1.5967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 0.8822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 0.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -0.5467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 0.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 -1.2612 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7460 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 -2.1544 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8208 -2.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1534 -2.0050 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.3315 -2.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 -1.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 -1.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 -0.2147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0953 0.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 0.8653 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3648 0.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 -0.4696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1348 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 1.6499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6499 2.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 2.9848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 2.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 3.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 3.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3484 2.7298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3484 1.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 1.4923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 1.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -2.5669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3752 -3.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 -3.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -2.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 24 33 4 0 0 0 0 27 33 4 0 0 0 0 11 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 9 37 1 0 0 0 0 M END > DB02573 > 2'-Deoxycytidine-2'-Deoxyadenosine-3',5'-Monophosphate > C19H25N8O9P > 540.4238 > 540.1482 > [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate > InChI=1/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10-,11+,12+,14+,15+/m0/s1/f/h31H,20-21H2 > C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O > C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=CC(=NC5=O)N)O $$$$ SDF file of DB02574 BV2 84 89 0 0 0 0 999 V2000 -1.0037 0.5402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 0.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 1.3652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 1.3652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 2.6027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 3.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 3.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 4.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 5.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 5.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 6.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 6.7277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 7.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 7.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 8.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 9.2027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 10.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 10.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 10.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 10.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 10.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 10.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 9.2027 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0037 8.7902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 7.9652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7181 7.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 7.9652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 7.5527 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2892 6.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 7.9652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1398 7.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 8.7902 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1398 9.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 11.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 11.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 11.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 12.5027 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4326 12.9152 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0037 12.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 6.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 5.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 -0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 -1.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 -1.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 -2.3473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 -2.3473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 -3.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -3.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -4.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -4.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -5.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -6.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 -5.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 -6.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 -6.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 -7.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 -8.1223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 -8.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -8.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 -9.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 -9.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 -10.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 -11.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 -10.5973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5687 -9.7723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -9.3598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8542 -8.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 -8.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -9.7723 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4253 -9.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -10.5973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4253 -11.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -11.0098 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8542 -11.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 -11.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -10.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -9.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 -11.0098 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8555 -10.5973 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1410 -11.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 -4.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -4.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 23 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 21 38 4 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 14 42 1 0 0 0 0 42 43 1 0 0 0 0 11 43 1 0 0 0 0 2 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 4 0 0 0 0 63 64 4 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 68 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 66 75 1 0 0 0 0 75 76 1 0 0 0 0 64 77 4 0 0 0 0 77 78 4 0 0 0 0 78 79 4 0 0 0 0 62 79 4 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 2 0 0 0 0 55 83 1 0 0 0 0 83 84 1 0 0 0 0 52 84 1 0 0 0 0 M CHG 4 39 1 40 -1 80 1 81 -1 M END > DB02574 > BV2 > C23H37N5O9 > 527.568 > 527.2591 > N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide > InChI=1/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19+,20+,21-,23+/m1/s1/f/h25H > C1CN(CCN1CCCN)CCCNC(=O)C2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)[N+](=O)[O-] > C1CN(CCN1CCCN)CCCNC(=O)C2=CC(=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)[N+](=O)[O-] $$$$ SDF file of DB02575 Tetraethylene Glycol 13 12 0 0 0 0 999 V2000 4.2868 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB02575 > Tetraethylene Glycol > C8H18O5 > 194.2255 > 194.1154 > 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol > InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 > C(COCCOCCOCCO)O > C(COCCOCCOCCO)O $$$$ SDF file of DB02576 F-Loop of Vitamin B12 5 4 0 0 0 0 999 V2000 -0.1247 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -0.0540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0602 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.2160 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M CHG 1 5 1 M END > DB02576 > F-Loop of Vitamin B12 > C3H10NO+ > 76.1176 > 76.0762 > [(2R)-2-hydroxypropyl]azanium > InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1/fC3H10NO/h4H/q+1 > CC(C[NH3+])O > C[C@H](C[NH3+])O $$$$ SDF file of DB02577 Mesoheme 43 50 0 0 0 0 999 V2000 2.8165 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 0.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 1.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 2.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 2.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 3.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 1.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5751 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 0.1205 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5349 0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 -1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -1.3304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 -2.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 -2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 -2.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -1.3191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7983 -2.1432 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 0.7751 0.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 -0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 -1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -2.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 -2.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9634 -2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 -2.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -3.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 2.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 2.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 3.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 3.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 3.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 12 25 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 9 26 1 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 20 29 1 0 0 0 0 29 30 2 0 0 0 0 17 31 4 0 0 0 0 31 32 1 0 0 0 0 31 33 4 0 0 0 0 15 33 4 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 13 36 1 0 0 0 0 36 37 2 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 36 43 1 0 0 0 0 M CHG 2 12 1 24 1 M END > DB02577 > Mesoheme > C34H32FeN4O4 > 616.4873 > 616.1773 > 15,19-bis(2-carboxyethyl)-5,10-diethenyl-4,9,14,20-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) > InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m > CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Fe+2] > CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Fe+2] $$$$ SDF file of DB02578 Glycyl-L-Alpha-Amino-Epsilon-Pimelyl-D-Alanyl-D-Alanine 26 25 0 0 0 0 999 V2000 -4.2044 -0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 -0.0476 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4899 0.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 -0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 -0.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 0.3649 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0610 1.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -0.0476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 1.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 -0.0476 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6548 0.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -0.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 -0.0476 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9403 -0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 -1.2851 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6548 -1.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 1.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6333 -0.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 2 20 1 22 -1 M END > DB02578 > Glycyl-L-Alpha-Amino-Epsilon-Pimelyl-D-Alanyl-D-Alanine > C15H26N4O7 > 374.3895 > 374.1801 > (2S)-2-[(2-azaniumylacetyl)amino]-7-[[(2R)-1-[[(2R)-1-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-7-oxoheptanoate > InChI=1/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t8-,9-,10+/m1/s1/f/h16-19,23H > CC(C(=O)NC(C)C(=O)O)NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+] > C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+] $$$$ SDF file of DB02579 Acrylic Acid 5 4 0 0 0 0 999 V2000 -0.1247 -0.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > DB02579 > Acrylic Acid > C3H4O2 > 72.0627 > 72.0211 > prop-2-enoic acid > InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H > C=CC(=O)O > C=CC(=O)O $$$$ SDF file of DB02580 1-(2-Methoxy-Ethoxy)-2-{2-[2-(2-Methoxy-Ethoxy]-Ethoxy}-Ethane 18 17 0 0 0 0 999 V2000 6.0730 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > DB02580 > 1-(2-Methoxy-Ethoxy)-2-{2-[2-(2-Methoxy-Ethoxy]-Ethoxy}-Ethane > C12H26O6 > 266.3312 > 266.1729 > 1,2-bis[2-(2-methoxyethoxy)ethoxy]ethane > InChI=1/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3 > COCCOCCOCCOCCOCCOC > COCCOCCOCCOCCOCCOC $$$$ SDF file of DB02581 5-[2,3-Dichloro-4-(5-{1-[2-(2-Guanidino-4-Methyl-Pentanoylamino)-Acetyl]-Piperidin-4-Yl}-1-Methyl-1h-Pyrazol-3-Yl)-Phenoxymethyl]-Furan-2-Carboxylic Acid 45 48 0 0 0 0 999 V2000 -2.2280 -6.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 -6.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -6.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 -5.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 -5.0539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1661 -5.6670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 -6.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 -6.1966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 -7.0647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 -4.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 -4.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 -3.6561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -2.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 -2.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1193 -2.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 -1.4738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2504 -1.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9955 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 0.0954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3545 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 2.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 1.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 2.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 2.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 2.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 3.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 3.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 3.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 3.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8524 4.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 5.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 4.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 4.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 5.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 3.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 4.5708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 3.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 3.6010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 22 26 4 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 34 38 4 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 31 42 4 0 0 0 0 42 43 1 0 0 0 0 42 44 4 0 0 0 0 28 44 4 0 0 0 0 44 45 1 0 0 0 0 M END > DB02581 > 5-[2,3-Dichloro-4-(5-{1-[2-(2-Guanidino-4-Methyl-Pentanoylamino)-Acetyl]-Piperidin-4-Yl}-1-Methyl-1h-Pyrazol-3-Yl)-Phenoxymethyl]-Furan-2-Carboxylic Acid > C30H37Cl2N7O6 > 662.5641 > 661.2182 > 5-[[2,3-dichloro-4-[5-[1-[2-[[(2R)-2-(diaminomethylideneamino)-4-methylpentanoyl]amino]acetyl]piperidin-4-yl]-1-methylpyrazol-3-yl]phenoxy]methyl]furan-2-carboxylic acid > InChI=1/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1/f/h35,42H,33-34H2 > CC(C)CC(C(=O)NCC(=O)N1CCC(CC1)C2=CC(=NN2C)C3=C(C(=C(C=C3)OCC4=CC=C(O4)C(=O)O)Cl)Cl)N=C(N)N > CC(C)C[C@H](C(=O)NCC(=O)N1CCC(CC1)C2=CC(=NN2C)C3=C(C(=C(C=C3)OCC4=CC=C(O4)C(=O)O)Cl)Cl)N=C(N)N $$$$ SDF file of DB02582 D-(L-a-Aminoadipoyl)-L-Cysteinyl-D-Isodehydrovaline 24 23 0 0 0 0 999 V2000 -2.1154 -1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 -0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 -1.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 -0.0660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0422 0.3144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 -0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -0.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 0.2510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5780 1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 1.5189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 -0.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 1.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -0.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 -0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 0.0608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7046 0.8849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 -1.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 -0.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 0.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 1.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 -0.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 4 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB02582 > D-(L-a-Aminoadipoyl)-L-Cysteinyl-D-Isodehydrovaline > C14H23N3O6S > 361.4139 > 361.1308 > (2S)-2-amino-6-[[(2R)-1-[[(2R)-1-hydroxy-3-methyl-1-oxobut-3-en-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid > InChI=1/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1/f/h16-17,20,22H > CC(=C)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N > CC(=C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N $$$$ SDF file of DB02583 N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2,3-D]Pyrimidine-2,4,6-Triamine 25 27 0 0 0 0 999 V2000 2.6293 -3.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -2.9865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -2.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 0.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 0.3135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 0.7260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -0.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 16 23 4 0 0 0 0 23 24 4 0 0 0 0 13 24 4 0 0 0 0 9 25 4 0 0 0 0 3 25 4 0 0 0 0 M END > DB02583 > N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2,3-D]Pyrimidine-2,4,6-Triamine > C17H20N6O2 > 340.3797 > 340.1648 > N6-[(2,5-dimethoxyphenyl)methyl]-N6-methylpyrido[5,6-e]pyrimidine-2,4,6-triamine > InChI=1/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)/f/h18-19H2 > CN(CC1=C(C=CC(=C1)OC)OC)C2=CN=C3C(=C2)C(=NC(=N3)N)N > CN(CC1=C(C=CC(=C1)OC)OC)C2=CN=C3C(=C2)C(=NC(=N3)N)N $$$$ SDF file of DB02584 N-{3-Chloro-4-[(3-Fluorobenzyl)Oxy]Phenyl}-6-[5-({[2-(Methylsulfonyl)Ethyl]Amino}Methyl)-2-Furyl]-4-Quinazolinamine 40 44 0 0 0 0 999 V2000 6.5610 2.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6473 2.1252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7335 1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4677 2.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 2.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4912 1.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 1.1991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 0.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5147 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9627 0.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 0.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 -0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 1.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7801 2.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 1.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 2.2867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 1.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 1.0492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 0.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 -0.1883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 -0.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 -0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 -1.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5068 -1.8383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2212 -1.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9357 -1.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 -1.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3647 -1.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3647 -2.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 -3.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 -3.9008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9357 -2.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 -1.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 -2.6633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7801 0.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 33 35 4 0 0 0 0 29 35 4 0 0 0 0 26 36 4 0 0 0 0 36 37 1 0 0 0 0 36 38 4 0 0 0 0 23 38 4 0 0 0 0 21 39 4 0 0 0 0 17 39 4 0 0 0 0 39 40 4 0 0 0 0 14 40 4 0 0 0 0 M END > DB02584 > N-{3-Chloro-4-[(3-Fluorobenzyl)Oxy]Phenyl}-6-[5-({[2-(Methylsulfonyl)Ethyl]Amino}Methyl)-2-Furyl]-4-Quinazolinamine > C29H26ClFN4O4S > 581.0575 > 580.1347 > N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine > InChI=1/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)/f/h35H > CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl > CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl $$$$ SDF file of DB02585 4-(Hydroxymethyl)Benzamidine 11 11 0 0 0 0 999 V2000 -0.7794 -1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 4 0 0 0 0 10 11 4 0 0 0 0 4 11 4 0 0 0 0 M END > DB02585 > 4-(Hydroxymethyl)Benzamidine > C8H11N2O+ > 151.1857 > 151.0871 > [amino-[4-(hydroxymethyl)phenyl]methylidene]azanium > InChI=1/C8H10N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H3,9,10)/p+1/fC8H11N2O/h9-10H2/q+1 > C1=CC(=CC=C1CO)C(=[NH2+])N > C1=CC(=CC=C1CO)C(=[NH2+])N $$$$ SDF file of DB02586 4,7-Dimethyl-[1,10]Phenanthroline 16 18 0 0 0 0 999 V2000 1.2503 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 6 16 4 0 0 0 0 10 16 4 0 0 0 0 M END > DB02586 > 4,7-Dimethyl-[1,10]Phenanthroline > C14H12N2 > 208.2585 > 208.1 > 4,7-dimethyl-1,10-phenanthroline > InChI=1/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3 > CC1=C2C=CC3=C(C=CN=C3C2=NC=C1)C > CC1=C2C=CC3=C(C=CN=C3C2=NC=C1)C $$$$ SDF file of DB02587 Forskolin 29 31 0 0 0 0 999 V2000 2.3730 0.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 1.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 1.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4281 0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3048 1.2459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1082 2.0612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 0.8270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7667 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 1.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 2.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 0.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -0.3632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0892 -1.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 0.0350 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1713 -0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 -0.4360 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6929 -1.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 -1.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 -2.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 -1.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -1.1694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1511 -0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 -0.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1965 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8731 -1.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 -2.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 5 26 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > DB02587 > Forskolin > C22H34O7 > 410.5012 > 410.2305 > [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate > InChI=1/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 > CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O > CC(=O)O[C@H]1[C@H]([C@H]2C(CC[C@@H]([C@@]2([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O)(C)C)O $$$$ SDF file of DB02588 Moxalactam Derivative 29 31 0 0 0 0 999 V2000 -0.2387 0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 -0.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -0.7383 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5455 -0.3534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 0.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 0.8559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0049 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 -0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 0.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 1.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 2.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 3.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 4.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 2.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 2.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 -0.7383 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7236 -0.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -0.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -1.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 -1.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 -1.5633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -1.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 -2.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 -2.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 -3.2133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -3.2133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1526 -1.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 3 24 1 0 0 0 0 24 25 2 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 21 29 1 0 0 0 0 M END > DB02588 > Moxalactam Derivative > C18H20N2O9 > 408.3594 > 408.1169 > (2R)-2-[(1R)-1-[[(2S)-3-hydroxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-1-methoxy-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-oxazine-4-carboxylic acid > InChI=1/C18H20N2O9/c1-9-7-29-17(19-13(9)16(26)27)18(8-21,28-2)20-14(23)12(15(24)25)10-3-5-11(22)6-4-10/h3-6,8,12,17,19,22H,7H2,1-2H3,(H,20,23)(H,24,25)(H,26,27)/t12-,17+,18-/m0/s1/f/h20,24,26H > CC1=C(NC(OC1)C(C=O)(NC(=O)C(C2=CC=C(C=C2)O)C(=O)O)OC)C(=O)O > CC1=C(N[C@H](OC1)[C@@](C=O)(NC(=O)[C@H](C2=CC=C(C=C2)O)C(=O)O)OC)C(=O)O $$$$ SDF file of DB02589 Se-Ethyl-Isoselenourea 6 5 0 0 0 0 999 V2000 1.5480 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3438 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB02589 > Se-Ethyl-Isoselenourea > C3H8N2Se > 151.069 > 151.9853 > ethylselanylmethanimidamide > InChI=1/C3H8N2Se/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)/f/h4H,5H2/b4-3- > CC[Se]C(=N)N > CC[Se]C(=N)N $$$$ SDF file of DB02590 Abequose 10 10 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB02590 > Abequose > C6H12O4 > 148.1571 > 148.0736 > (3R,5R,6R)-6-methyloxane-2,3,5-triol > InChI=1/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1 > CC1C(CC(C(O1)O)O)O > C[C@@H]1[C@@H](C[C@H](C(O1)O)O)O $$$$ SDF file of DB02591 5,6-Dimethylbenzimidazole 11 12 0 0 0 0 999 V2000 1.6221 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 10 11 1 0 0 0 0 M END > DB02591 > 5,6-Dimethylbenzimidazole > C9H10N2 > 146.1891 > 146.0844 > 5,6-dimethyl-1H-benzimidazole > InChI=1/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)/f/h10H > CC1=CC2=C(C=C1C)N=CN2 > CC1=CC2=C(C=C1C)N=CN2 $$$$ SDF file of DB02592 Carbaphosphonate 17 17 0 0 0 0 999 V2000 0.1140 -2.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 -1.3404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8284 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 -0.1029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3891 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 -0.1029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3150 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 1.1346 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 1.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 1.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 1.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 -0.9279 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3150 -1.3404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 0.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8767 0.8682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 -0.5252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 7 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB02592 > Carbaphosphonate > C8H15O8P > 270.1737 > 270.0505 > (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(phosphonomethyl)cyclohexane-1-carboxylic acid > InChI=1/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/t4-,5-,6-,8+/m1/s1/f/h11,14-15H > C1C(C(C(CC1(C(=O)O)O)O)O)CP(=O)(O)O > C1[C@@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)CP(=O)(O)O $$$$ SDF file of DB02593 7,8-Dihydroxy-1-Methoxy-3-Methyl-10-Oxo-4,10-Dihydro-1h,3h-Pyrano[4,3-B]Chromene-9-Carboxylic Acid 23 25 0 0 0 0 999 V2000 2.2987 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 -1.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2987 0.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0132 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -1.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 1.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 -0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 -1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -1.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 -1.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 12 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END > DB02593 > 7,8-Dihydroxy-1-Methoxy-3-Methyl-10-Oxo-4,10-Dihydro-1h,3h-Pyrano[4,3-B]Chromene-9-Carboxylic Acid > C15H14O8 > 322.2669 > 322.0689 > (1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-3,4-dihydro-1H-pyrano[4,3-b]chromene-9-carboxylic acid > InChI=1/C15H14O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h4-5,15-17H,3H2,1-2H3,(H,19,20)/t5-,15+/m0/s1/f/h19H > CC1CC2=C(C(O1)OC)C(=O)C3=C(C(=C(C=C3O2)O)O)C(=O)O > C[C@H]1CC2=C([C@@H](O1)OC)C(=O)C3=C(C(=C(C=C3O2)O)O)C(=O)O $$$$ SDF file of DB02594 2'-Deoxycytidine 16 17 0 0 0 0 999 V2000 -0.9950 -2.8869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 -2.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -1.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2302 -0.5330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 -1.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 0.2516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8094 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 1.3316 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4768 1.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 1.5865 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2302 2.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 2.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 0.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 9 16 1 0 0 0 0 M END > DB02594 > 2'-Deoxycytidine > C9H13N3O4 > 227.2172 > 227.0906 > 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one > InChI=1/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1/f/h10H2 > C1C(C(OC1N2C=CC(=NC2=O)N)CO)O > C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O $$$$ SDF file of DB02595 Bulgecin A 35 36 0 0 0 0 999 V2000 -2.2419 -0.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 -1.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9449 -1.6153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 -1.4437 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5859 -2.0568 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8408 -2.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 -1.8853 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7732 -2.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -3.2830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -3.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -3.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 -4.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4761 -1.1007 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2830 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 -1.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 -0.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 -0.6591 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4350 -0.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 0.7386 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3954 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 1.8185 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1800 2.0735 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6650 1.4060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4900 1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 2.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 3.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 1.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 2.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4468 2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1143 2.6022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 3.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 1.9348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 3.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 2 0 0 0 0 M CHG 1 23 1 M END > DB02595 > Bulgecin A > C16H30N3O14S2+ > 552.5511 > 552.1169 > 2-[[(2S,4S,5R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-carbonyl]amino]ethanesulfonic acid > InChI=1/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/p+1/t8-,9+,10-,11+,12+,13+,14+,16+/m0/s1/fC16H30N3O14S2/h17-19,25,28H/q+1 > CC(=O)NC1C(C(C(OC1OC2CC([NH2+]C2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O > CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@H]([NH2+][C@@H]2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O $$$$ SDF file of DB02596 Alpha,Beta-Methyleneadenosine-5'-Triphosphate 31 33 0 0 0 0 999 V2000 0.4239 -4.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -3.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -3.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -1.7898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -1.9474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -2.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -3.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -1.1628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8452 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 0.1721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0752 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 1.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 1.9129 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7979 2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 1.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 2.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 2.8690 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8771 3.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 3.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 2.4275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 2.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 1.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 1.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.0828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7822 0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.9078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7822 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB02596 > Alpha,Beta-Methyleneadenosine-5'-Triphosphate > C11H18N5O12P3 > 505.2082 > 505.0165 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(hydroxy-phosphonooxyphosphoryl)methyl]phosphinic acid > InChI=1/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1/f/h19,21,23-24H,12H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O $$$$ SDF file of DB02597 [2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala 26 26 0 0 0 0 999 V2000 -2.5831 -4.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 -4.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 -3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -3.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -2.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -2.0308 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2748 -2.4433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -0.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -0.7933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 0.0317 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4397 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 2.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 2.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 2.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 0.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 1.2692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 1.6817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4182 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 2.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 2.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4182 2.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > DB02597 > [2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala > C19H28N2O4S > 380.5016 > 380.177 > (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid > InChI=1/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1/f/h20-21,24H > CCCCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)O)S > CCCCC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)O)S $$$$ SDF file of DB02598 N-Alpha-Acetyl-3,5-Diiodotyrosylglycine 22 22 0 0 0 0 999 V2000 0.2233 1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3503 0.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 -0.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -0.6512 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7931 -0.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 1.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 2.2363 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 2.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 3.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5076 1.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 2.2363 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.5076 0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -1.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 -1.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 -1.8887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 -2.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3503 -3.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 -2.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3503 -3.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 7 15 4 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > DB02598 > N-Alpha-Acetyl-3,5-Diiodotyrosylglycine > C13H14I2N2O5 > 532.0696 > 531.8992 > 2-[[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]acetic acid > InChI=1/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,20)/t10-/m0/s1/f/h16-17,19H > CC(=O)NC(CC1=CC(=C(C(=C1)I)O)I)C(=O)NCC(=O)O > CC(=O)N[C@@H](CC1=CC(=C(C(=C1)I)O)I)C(=O)NCC(=O)O $$$$ SDF file of DB02599 2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One 18 19 0 0 0 0 999 V2000 1.7465 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -1.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 4 0 0 0 0 11 17 4 0 0 0 0 15 18 1 0 0 0 0 M END > DB02599 > 2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One > C12H16N4OS > 264.3466 > 264.1045 > 2,6-diamino-8-(propylsulfanylmethyl)-1H-quinazolin-4-one > InChI=1/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)/f/h15H,14H2 > CCCSCC1=C2C(=CC(=C1)N)C(=O)N=C(N2)N > CCCSCC1=C2C(=CC(=C1)N)C(=O)N=C(N2)N $$$$ SDF file of DB02600 5-N-Acetyl-3-(1-Ethylpropyl)-1-Cyclohexene-1-Carboxylic Acid 20 20 0 0 0 0 999 V2000 2.0720 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3575 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3575 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -1.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.2475 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6430 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.9900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5004 1.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.1650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5004 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 -0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3575 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3575 2.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > DB02600 > 5-N-Acetyl-3-(1-Ethylpropyl)-1-Cyclohexene-1-Carboxylic Acid > C14H24N2O4 > 284.3514 > 284.1736 > (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid > InChI=1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1/f/h16,18H > CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O > CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O $$$$ SDF file of DB02601 4-Hydroxyphenylglycine 12 12 0 0 0 0 999 V2000 -0.8931 -1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5359 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 2.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 M END > DB02601 > 4-Hydroxyphenylglycine > C8H9NO3 > 167.162 > 167.0582 > 2-amino-2-(4-hydroxyphenyl)acetic acid > InChI=1/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/f/h11H > C1=CC(=CC=C1C(C(=O)O)N)O > C1=CC(=CC=C1C(C(=O)O)N)O $$$$ SDF file of DB02602 AL7182 23 25 0 0 0 0 999 V2000 2.8223 -2.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 -2.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 -0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 -0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 0.3196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 0.0647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 -0.0929 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 -0.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 -0.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 0.7321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 -0.0929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 1.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 12 16 4 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 M END > DB02602 > AL7182 > C13H14N2O5S3 > 374.4557 > 374.0065 > 2-(3-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[4,5-e]thiazine-6-sulfonamide > InChI=1/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)/f/h14H2 > COC1=CC=CC(=C1)N2CCC3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N > COC1=CC=CC(=C1)N2CCC3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N $$$$ SDF file of DB02603 1-Amino-6-Cyclohex-3-Enylmethyloxypurine 18 20 0 0 0 0 999 V2000 1.9042 2.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 0.7305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 -1.4896 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9537 -1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 -2.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -2.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 0.9854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 9 18 4 0 0 0 0 2 18 4 0 0 0 0 M END > DB02603 > 1-Amino-6-Cyclohex-3-Enylmethyloxypurine > C13H18N4O > 246.3082 > 246.1481 > 4-(cyclohexylmethoxy)-1H-imidazo[5,4-d]pyridin-6-amine > InChI=1/C13H18N4O/c14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H2,14,17)(H,15,16)/f/h15H,14H2 > C1CCC(CC1)COC2=C3C(=CC(=N2)N)NC=N3 > C1CCC(CC1)COC2=C3C(=CC(=N2)N)NC=N3 $$$$ SDF file of DB02604 2-Deoxy-Glucose-6-Phosphate 15 15 0 0 0 0 999 V2000 0.7145 -2.4475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6225 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3850 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1434 0.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0275 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3850 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7145 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2650 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 0.5505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 1.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 8 15 1 0 0 0 0 2 15 1 0 0 0 0 M END > DB02604 > 2-Deoxy-Glucose-6-Phosphate > C6H13O8P > 244.1364 > 244.0348 > [(2R,3S,4R,6S)-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate > InChI=1/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+,6+/m1/s1/f/h10-11H > C1C(C(C(OC1O)COP(=O)(O)O)O)O > C1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O)O $$$$ SDF file of DB02605 Pentaethylene Glycol Monodecyl Ether 26 25 0 0 0 0 999 V2000 -8.9309 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2164 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2164 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9309 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > DB02605 > Pentaethylene Glycol Monodecyl Ether > C20H42O6 > 378.5439 > 378.2981 > 2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol > InChI=1/C20H42O6/c1-2-3-4-5-6-7-8-9-11-22-13-15-24-17-19-26-20-18-25-16-14-23-12-10-21/h21H,2-20H2,1H3 > CCCCCCCCCCOCCOCCOCCOCCOCCO > CCCCCCCCCCOCCOCCOCCOCCOCCO $$$$ SDF file of DB02606 2-Butanol 5 4 0 0 0 0 999 V2000 1.1226 -0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 0.0540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1247 0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > DB02606 > 2-Butanol > C4H10O > 74.1216 > 74.0732 > butan-2-ol > InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3 > CCC(C)O > CCC(C)O $$$$ SDF file of DB02607 Adenosine Phosphonoacetic Acid 26 28 0 0 0 0 999 V2000 0.8363 -3.8650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 -3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -2.6275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -1.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 -1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 -1.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 -1.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 -2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 -2.8824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 -2.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 -0.7629 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4328 -0.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 0.5720 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6628 1.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1441 1.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 2.9258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 2.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 3.2689 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 3.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 3.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 4.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 0.3170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3698 0.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -0.5080 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3698 -0.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 11 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > DB02607 > Adenosine Phosphonoacetic Acid > C12H16N5O8P > 389.2579 > 389.0736 > [2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid > InChI=1/C12H16N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)1-24-6(18)2-26(21,22)23/h3-5,8-9,12,19-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/t5-,8-,9-,12-/m1/s1/f/h21-22H,13H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COC(=O)CP(=O)(O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)CP(=O)(O)O)O)O $$$$ SDF file of DB02608 N-Acetyl-P-Nitrophenylserinol 18 18 0 0 0 0 999 V2000 1.6274 -1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -3.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 -1.9479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 -1.1229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9129 -0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -1.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -0.7104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2305 -1.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 2.5896 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2305 3.0021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1985 3.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > DB02608 > N-Acetyl-P-Nitrophenylserinol > C11H14N2O5 > 254.2393 > 254.0903 > N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide > InChI=1/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,14,16H,6H2,1H3,(H,12,15)/t10-,11-/m1/s1/f/h12H > CC(=O)NC(CO)C(C1=CC=C(C=C1)[N+](=O)[O-])O > CC(=O)N[C@H](CO)[C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O $$$$ SDF file of DB02609 4-Hydroxy-L-Threonine-5-Monophosphate 13 12 0 0 0 0 999 V2000 -1.0120 -1.1023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -0.2801 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4017 0.1897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4695 1.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 -0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 0.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 -0.0452 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 0.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -0.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 0.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 -0.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB02609 > 4-Hydroxy-L-Threonine-5-Monophosphate > C4H10NO7P > 215.0985 > 215.0195 > (2S,3S)-2-amino-3-hydroxy-4-phosphonooxybutanoic acid > InChI=1/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1/f/h7,9-10H > C(C(C(C(=O)O)N)O)OP(=O)(O)O > C([C@H]([C@@H](C(=O)O)N)O)OP(=O)(O)O $$$$ SDF file of DB02610 N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide 25 26 0 0 0 0 999 V2000 -0.2038 -3.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 -3.3660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 -4.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 -2.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 -1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 -2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 0.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 0.3465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 1.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 1.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 0.3465 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 1.1715 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 2.8215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 2.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 3.6465 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 2.8215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 15 24 4 0 0 0 0 24 25 1 0 0 0 0 M END > DB02610 > N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide > C14H9F5N2O3S > 380.2899 > 380.0254 > N-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-sulfamoylbenzamide > InChI=1/C14H9F5N2O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-21-14(22)6-1-3-7(4-2-6)25(20,23)24/h1-4H,5H2,(H,21,22)(H2,20,23,24)/f/h21H,20H2 > C1=CC(=CC=C1C(=O)NCC2=C(C(=C(C(=C2F)F)F)F)F)S(=O)(=O)N > C1=CC(=CC=C1C(=O)NCC2=C(C(=C(C(=C2F)F)F)F)F)S(=O)(=O)N $$$$ SDF file of DB02611 Balanol Analog 1 27 29 0 0 0 0 999 V2000 0.7071 -3.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -2.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 0.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 0.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 0.9023 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1649 1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 2.0645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 2.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 2.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 2.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 1.2602 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0333 0.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 1.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 0.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -1.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 -0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 -0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 21 27 4 0 0 0 0 M END > DB02611 > Balanol Analog 1 > C28H26N2O10 > 550.5134 > 550.1587 > 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid > InChI=1/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1/f/h30,37H > C1CC(C(CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O > C1C[C@H]([C@@H](CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O $$$$ SDF file of DB02612 1na 16 16 0 0 0 0 999 V2000 1.0717 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0717 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7862 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3572 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0717 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0717 -0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB02612 > 1na > C9H17NO6 > 235.2344 > 235.1056 > N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide > InChI=1/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m1/s1/f/h10H > CC(=O)NC1C(C(C(OC1OC)CO)O)O > CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O)O $$$$ SDF file of DB02613 Decylamine-N,N-Dimethyl-N-Oxide 14 13 0 0 0 0 999 V2000 4.3767 0.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8309 -0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 -0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 -0.0267 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1327 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3837 0.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 0.3477 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M CHG 2 11 1 14 -1 M END > DB02613 > Decylamine-N,N-Dimethyl-N-Oxide > C12H27NO > 201.3489 > 201.2093 > N,N-dimethyldecan-1-amine oxide > InChI=1/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 > CCCCCCCCCC[N+](C)(C)[O-] > CCCCCCCCCC[N+](C)(C)[O-] $$$$ SDF file of DB02614 1(R)-1-Acetamido-2-(3-Carboxyphenyl)Ethyl Boronic Acid 18 18 0 0 0 0 999 V2000 1.7862 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6188 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > DB02614 > 1(R)-1-Acetamido-2-(3-Carboxyphenyl)Ethyl Boronic Acid > C11H14BNO5 > 251.0436 > 251.0965 > 3-[(2R)-2-acetamido-2-boronoethyl]benzoic acid > InChI=1/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1/f/h13,15H > B(C(CC1=CC=CC(=C1)C(=O)O)NC(=O)C)(O)O > B([C@H](CC1=CC=CC(=C1)C(=O)O)NC(=O)C)(O)O $$$$ SDF file of DB02615 Compound 19 33 37 0 0 0 0 999 V2000 2.9174 2.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 1.6907 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2029 1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 1.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 1.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 0.0407 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0839 0.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2274 0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2274 -0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 -1.1968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 -0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 -1.1968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -0.7843 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6550 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -2.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -2.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 1.2782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 0.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 1.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 22 28 4 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 33 1 0 0 0 0 M END > DB02615 > Compound 19 > C27H29NO4S > 463.5885 > 463.1817 > (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol > InChI=1/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26+,27-/m1/s1 > CC(COC1=CC=C(C=C1)C2C(SC3=C(O2)C=CC(=C3)O)C4=CC=C(C=C4)O)N5CCCC5 > C[C@H](COC1=CC=C(C=C1)[C@H]2[C@H](SC3=C(O2)C=CC(=C3)O)C4=CC=C(C=C4)O)N5CCCC5 $$$$ SDF file of DB02616 FR117016 25 28 0 0 0 0 999 V2000 4.0191 1.8672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2566 1.1527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 0.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7092 1.1057 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7092 -0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 -0.2042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 -0.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 -0.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 -0.1572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 0.5102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7734 0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7734 -0.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 -0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 -0.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -0.8246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 -1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 4 0 0 0 0 15 23 4 0 0 0 0 12 24 4 0 0 0 0 24 25 4 0 0 0 0 10 25 4 0 0 0 0 M END > DB02616 > FR117016 > C16H15N7S2 > 369.4672 > 369.083 > 2-(4-{5-[(1H-1,3-benzodiazol-2-ylamino)methyl]thiophen-2-yl}-1,3-thiazol-2-yl)guanidine > InChI=1/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)/f/h19-20H,17-18H2 > NC(N)=NC1=NC(=CS1)C2=CC=C(CNC3=NC4=C(N3)C=CC=C4)S2 > N\C(N)=N/C1=NC(=CS1)C2=CC=C(CNC3=NC4=C(N3)C=CC=C4)S2 $$$$ SDF file of DB02617 1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane 22 23 0 0 0 0 999 V2000 3.1253 0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 0.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 0.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -0.2344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6810 -0.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 1.1633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 2.4982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8499 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -0.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -1.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 -2.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -2.6868 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 0.0159 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 10 14 4 0 0 0 0 7 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > DB02617 > 1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane > C17H22Cl2N2O > 341.2754 > 340.1109 > (2R)-2-(2,4-dichlorophenyl)-1-imidazol-1-yloctan-2-ol > InChI=1/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3/t17-/m0/s1 > CCCCCCC(CN1C=CN=C1)(C2=C(C=C(C=C2)Cl)Cl)O > CCCCCC[C@](CN1C=CN=C1)(C2=C(C=C(C=C2)Cl)Cl)O $$$$ SDF file of DB02618 Ethyl Dimethyl Ammonio Propane Sulfonate 12 11 0 0 0 0 999 V2000 -1.9648 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.1031 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6628 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 0.1031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 0.8176 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1951 -0.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 M CHG 2 3 1 10 -1 M END > DB02618 > Ethyl Dimethyl Ammonio Propane Sulfonate > C7H17NO3S > 195.2798 > 195.0929 > 3-(ethyl-dimethylazaniumyl)propane-1-sulfonate > InChI=1/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3 > CC[N+](C)(C)CCCS(=O)(=O)[O-] > CC[N+](C)(C)CCCS(=O)(=O)[O-] $$$$ SDF file of DB02619 Bromo-Dodecanol 14 13 0 0 0 0 999 V2000 4.6441 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.2063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > DB02619 > Bromo-Dodecanol > C12H25BrO > 265.2303 > 264.1089 > 12-bromododecan-1-ol > InChI=1/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2 > C(CCCCCCBr)CCCCCO > C(CCCCCCBr)CCCCCO $$$$ SDF file of DB02620 Sp7343-Sp7964 31 32 0 0 0 0 999 V2000 3.3649 -5.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 -6.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 -7.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 -5.8282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 -5.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -4.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -3.7657 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -3.3532 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -2.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -1.2907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -0.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 -1.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -0.0532 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2074 0.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 1.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 1.5968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6364 1.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 0.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 2.4218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 2.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 2.4218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 3.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 4.0718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 4.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 5.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 4.8968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 4.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 3.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 2.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3508 4.0718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END > DB02620 > Sp7343-Sp7964 > C19H27N5O5S2 > 469.5782 > 469.1454 > 3-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic acid > InChI=1/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)/f/h20,23-24,28H > CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)C2=NC=CN=C2C(=O)O > CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)C2=NC=CN=C2C(=O)O $$$$ SDF file of DB02621 4-(17-Hydroxy-5,12-Dimethyl-3-Oxo-2,16-Dioxabicyclo[13.3.1]Nonadeca-4,8,10-Trien-17-Yl)-2-Thiazolidinone 29 31 0 0 0 0 999 V2000 -2.8690 1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 0.6052 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2051 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -1.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.6155 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7425 -2.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 -2.1297 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3827 -1.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 -0.7575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7567 -0.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 -0.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 -0.0514 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5141 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 0.7826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 1.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 0.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 -1.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1759 -1.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 -0.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 1.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 2.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 12 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 2 29 1 0 0 0 0 M END > DB02621 > 4-(17-Hydroxy-5,12-Dimethyl-3-Oxo-2,16-Dioxabicyclo[13.3.1]Nonadeca-4,8,10-Trien-17-Yl)-2-Thiazolidinone > C22H31NO5S > 421.5502 > 421.1923 > (4R)-4-[(1R,4S,5Z,7E,11Z,15R,17R)-17-hydroxy-4,11-dimethyl-13-oxo-14,18-dioxabicyclo[13.3.1]nonadeca-5,7,11-trien-17-yl]-1,3-thiazolidin-2-one > InChI=1/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1/f/h23H > CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=CC=C1)C > C[C@H]\1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)\C=C(/CC\C=C\C=C1)\C $$$$ SDF file of DB02622 2-(Oxalyl-Amino)-Benzoic Acid 15 15 0 0 0 0 999 V2000 0.0476 -2.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 -2.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -0.4675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB02622 > 2-(Oxalyl-Amino)-Benzoic Acid > C9H7NO5 > 209.1556 > 209.0324 > 2-(oxaloamino)benzoic acid > InChI=1/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H > C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)O > C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)O $$$$ SDF file of DB02623 Aminophosphonic Acid-Guanylate Ester 28 30 0 0 0 0 999 V2000 2.1503 -1.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 -1.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -1.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -1.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -1.5586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 -2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -2.8935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -2.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -3.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -3.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 -2.6385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 -0.7740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5477 -0.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 0.5609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7777 1.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 1.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 2.3017 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.5004 2.5566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 2.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 3.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 3.2578 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.1746 4.0648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 2.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 3.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 0.3060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4847 0.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 -0.5190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4847 -1.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > DB02623 > Aminophosphonic Acid-Guanylate Ester > C10H16N6O10P2 > 442.2158 > 442.0403 > [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphonamidic acid > InChI=1/C10H16N6O10P2/c11-10-14-7-4(8(19)15-10)13-2-16(7)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(12,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H3,12,20,21)(H3,11,14,15,19)/t3-,5-,6-,9-/m1/s1/f/h14,20,22H,11-12H2 > C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(N)O)O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(N)O)O)O)NC(=NC2=O)N $$$$ SDF file of DB02624 Homoserine Lactone 7 7 0 0 0 0 999 V2000 -0.1863 -1.2446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 -0.4600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8533 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 0.8749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 0.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > DB02624 > Homoserine Lactone > C8H13NO3 > 171.1937 > 171.0895 > N-(2-oxooxolan-3-yl)butanamide > InChI=1/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/f/h9H > CCCC(=O)NC1CCOC1=O > CCCC(=O)NC1CCOC1=O $$$$ SDF file of DB02625 (2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid 13 12 0 0 0 0 999 V2000 2.9678 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6046 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -0.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB02625 > (2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid > C8H15NO4 > 189.209 > 189.1001 > (2R)-2-[(formyl-hydroxyamino)methyl]hexanoic acid > InChI=1/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/t7-/m1/s1/f/h11H > CCCCC(CN(C=O)O)C(=O)O > CCCC[C@H](CN(C=O)O)C(=O)O $$$$ SDF file of DB02626 Phenylferricrocin-Iron 56 62 0 0 0 0 999 V2000 -2.8978 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 1.3969 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 2.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1817 2.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2757 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2196 0.0228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0238 -0.3324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5632 -0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 -1.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 0.4239 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6946 2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 2.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 2.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 1.5756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 1.9607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 0.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -0.8194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3275 -1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 -2.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -2.2414 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9063 -1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -1.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 -0.0320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7332 0.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 -0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 0.6825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 -3.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 -3.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -4.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 -3.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 -2.6459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 -2.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -1.2048 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1483 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 -0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3357 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2676 1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 -0.5085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 0.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 1.0232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 1.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 20 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 4 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 4 33 1 0 0 0 0 32 34 1 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 44 49 4 0 0 0 0 42 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 10 55 1 0 0 0 0 55 56 2 0 0 0 0 M END > DB02626 > Phenylferricrocin-Iron > C34H51FeN9O12 > 833.6668 > 833.3007 > N-[3-[(2S,5S,11R,17S)-5,17-bis[3-(acetyl-hydroxyamino)propyl]-11-benzyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide; iron > InChI=1/C34H51N9O12.Fe/c1-21(44)41(53)15-7-12-25-31(49)35-20-30(48)38-28(18-24-10-5-4-6-11-24)32(50)36-19-29(47)37-26(13-8-16-42(54)22(2)45)33(51)40-27(34(52)39-25)14-9-17-43(55)23(3)46;/h4-6,10-11,25-28,53-55H,7-9,12-20H2,1-3H3,(H,35,49)(H,36,50)(H,37,47)(H,38,48)(H,39,52)(H,40,51);/t25-,26-,27-,28+;/m0./s1/f/h35-40H; > CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CC2=CC=CC=C2)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O.[Fe] > CC(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N1)CC2=CC=CC=C2)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O.[Fe] $$$$ SDF file of DB02627 4,4'-Biphenyldiboronic Acid 18 19 0 0 0 0 999 V2000 -0.7145 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.8875 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8875 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 7 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > DB02627 > 4,4'-Biphenyldiboronic Acid > C12H12B2O4 > 241.8433 > 242.0922 > [4-(4-boronophenyl)phenyl]boronic acid > InChI=1/C12H12B2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8,15-18H > B(C1=CC=C(C=C1)C2=CC=C(C=C2)B(O)O)(O)O > B(C1=CC=C(C=C1)C2=CC=C(C=C2)B(O)O)(O)O $$$$ SDF file of DB02628 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide 32 34 0 0 0 0 999 V2000 -4.3540 -1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 -1.8211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9562 -1.2691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1278 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 -1.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 -2.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5585 -0.9720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -1.2269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1608 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 0.1321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 -0.9298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 -1.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 -1.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 -0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 -0.4449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2913 0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 0.7926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 0.7926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 1.6176 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7202 2.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 2.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 3.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 2.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 3.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 2.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 2.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 2.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 -2.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 -1.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 -2.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4308 -2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 19 28 1 0 0 0 0 23 28 4 0 0 0 0 8 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 M END > DB02628 > 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide > C25H38N4O3 > 442.5942 > 442.2944 > (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-methylaminopropanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide > InChI=1/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1/f/h27-28H > CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC2CCCC3=CC=CC=C23)C(C)(C)C)NC > C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCC3=CC=CC=C23)C(C)(C)C)NC $$$$ SDF file of DB02629 Inhibitor Bea403 50 55 0 0 0 0 999 V2000 1.7766 3.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 3.8552 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4667 4.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 4.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 4.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 4.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 3.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 3.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 3.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 3.1877 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7217 2.4031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 1.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 1.0054 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2315 0.8339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 1.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 1.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8876 2.6732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 0.3923 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9344 0.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -0.3923 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9344 -0.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -1.0054 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2315 -0.8339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 -1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6525 -0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 -1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 -1.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 -2.6732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 -1.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -2.4031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -3.1877 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9516 -3.8552 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7766 -3.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -4.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -4.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -4.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -4.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -3.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -3.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -3.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 36 37 1 0 0 0 0 28 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 41 50 1 0 0 0 0 45 50 4 0 0 0 0 M END > DB02629 > Inhibitor Bea403 > C38H36F4N2O8 > 724.6947 > 724.2408 > (2R,3R,4R,5R)-2,5-bis[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide > InChI=1/C38H36F4N2O8/c39-23-11-9-21(27(41)15-23)17-51-35(37(49)43-31-25-7-3-1-5-19(25)13-29(31)45)33(47)34(48)36(52-18-22-10-12-24(40)16-28(22)42)38(50)44-32-26-8-4-2-6-20(26)14-30(32)46/h1-12,15-16,29-36,45-48H,13-14,17-18H2,(H,43,49)(H,44,50)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1/f/h43-44H > C1C(C(C2=CC=CC=C21)NC(=O)C(C(C(C(C(=O)NC3C(CC4=CC=CC=C34)O)OCC5=C(C=C(C=C5)F)F)O)O)OCC6=C(C=C(C=C6)F)F)O > C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)OCC5=C(C=C(C=C5)F)F)O)O)OCC6=C(C=C(C=C6)F)F)O $$$$ SDF file of DB02630 L-Xylitol 5-Phosphate 14 13 0 0 0 0 999 V2000 3.0096 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 -0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 -0.0219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7131 0.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.3281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7114 -1.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 0.1823 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2989 0.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -0.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 0.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 0.0802 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -0.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > DB02630 > L-Xylitol 5-Phosphate > C5H13O8P > 232.1257 > 232.0348 > [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate > InChI=1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m1/s1/f/h10-11H > C(C(C(C(COP(=O)(O)O)O)O)O)O > C([C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O)O $$$$ SDF file of DB02631 5-Chloro-6-[(2-Iminopyrrolidin-1-Yl)Methyl]Pyrimidine-2,4(1h,3h)-Dione 16 17 0 0 0 0 999 V2000 0.8105 0.4668 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 0.9084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 1.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 1.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 1.5758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 -1.2739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 -2.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 -1.7155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 -0.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > DB02631 > 5-Chloro-6-[(2-Iminopyrrolidin-1-Yl)Methyl]Pyrimidine-2,4(1h,3h)-Dione > C9H11ClN4O2 > 242.6622 > 242.0571 > 5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1H-pyrimidine-2,4-dione > InChI=1/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)/b11-6+/f/h12-13H > C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl > C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl $$$$ SDF file of DB02632 1-O-[P-Nitrophenyl]-Beta-D-Galactopyranose 21 22 0 0 0 0 999 V2000 -0.7145 -1.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6286 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7145 -0.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.6286 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2161 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8579 -1.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0214 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 1.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8579 1.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2161 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8579 -0.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 13 1 14 -1 M END > DB02632 > 1-O-[P-Nitrophenyl]-Beta-D-Galactopyranose > C12H15NO8 > 301.2494 > 301.0798 > (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol > InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1 > C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O > C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O $$$$ SDF file of DB02633 Cibacron Blue 51 56 0 0 0 0 999 V2000 -2.1154 -3.2757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 -2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 -0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 0.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 1.6743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 0.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -0.8007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 0.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 1.6743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7438 0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7438 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 2.4993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 2.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8543 2.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 3.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 1.6743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 2.4993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 2.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 2.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 3.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 -1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5443 -0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5443 0.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2588 -1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9733 -0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6877 -1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6877 -2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9733 -2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2588 -2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5443 -2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5443 -3.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 -2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -2.4507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 -1.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -3.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -2.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 2 0 0 0 0 17 29 4 0 0 0 0 12 29 4 0 0 0 0 10 30 4 0 0 0 0 30 31 4 0 0 0 0 7 31 4 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 2 0 0 0 0 5 36 4 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 39 44 4 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 2 47 4 0 0 0 0 36 47 4 0 0 0 0 3 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 48 51 2 0 0 0 0 M END > DB02633 > Cibacron Blue > C29H20ClN7O11S3 > 774.1574 > 773.0071 > 1-amino-4-[[4-[[4-chloro-6-[(2-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-3-sulfophenyl]amino]-9,10-dioxoanthracene-2-sulfonic acid > InChI=1/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/f/h33-34,40,43,46H > C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N > C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N $$$$ SDF file of DB02634 Compound 16 34 38 0 0 0 0 999 V2000 1.6032 4.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 4.1704 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8332 3.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 2.9009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 2.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8116 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7862 -0.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -2.0491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.6366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -3.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 3.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 4.1704 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3981 4.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 16 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 30 31 4 0 0 0 0 25 31 4 0 0 0 0 4 32 1 0 0 0 0 32 33 1 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > DB02634 > Compound 16 > C28H31NO4S > 477.615 > 477.1974 > (2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol > InChI=1/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27+,28-/m1/s1 > CC1CN(CC1C)CCOC2=CC=C(C=C2)C3C(SC4=C(O3)C=CC(=C4)O)C5=CC=C(C=C5)O > C[C@@H]1CN(C[C@H]1C)CCOC2=CC=C(C=C2)[C@H]3[C@H](SC4=C(O3)C=CC(=C4)O)C5=CC=C(C=C5)O $$$$ SDF file of DB02635 N-[O-Phosphono-Pyridoxyl]-Isoleucine 24 24 0 0 0 0 999 V2000 -1.2801 -3.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 -2.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 -1.7703 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2801 -1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 -1.3578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1488 -0.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 0.7047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 1.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 2.3547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 1.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 1.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 0.7047 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -0.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 1.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 0.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 -1.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -2.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 8 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB02635 > N-[O-Phosphono-Pyridoxyl]-Isoleucine > C14H23N2O7P > 362.3154 > 362.1243 > (3S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-methylpentanoic acid > InChI=1/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12?/m0/s1/f/h18,20-21H > CCC(C)C(C(=O)O)NCC1=C(C(=NC=C1COP(=O)(O)O)C)O > CC[C@H](C)C(C(=O)O)NCC1=C(C(=NC=C1COP(=O)(O)O)C)O $$$$ SDF file of DB02636 9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid 26 29 0 0 0 0 999 V2000 1.6047 -1.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 -2.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -1.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 -2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 -3.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 -1.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 -1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 1.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 0.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 2.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 1.4004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 0.5754 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0172 1.2899 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3192 0.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 3 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 4 0 0 0 0 19 20 4 0 0 0 0 8 20 4 0 0 0 0 12 20 4 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 2 24 1 25 -1 M END > DB02636 > 9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid > C17H11NO8 > 357.2711 > 357.0485 > 9-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid > InChI=1/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)/f/h20H > COC1=C(C=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O > COC1=C(C=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O $$$$ SDF file of DB02637 Oxaloacetate Ion 9 8 0 0 0 0 999 V2000 -0.8938 -1.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 -0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 0.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 0.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 -0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 1.0381 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8506 -0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M CHG 1 8 -1 M END > DB02637 > Oxaloacetate Ion > C4H3O5- > 131.0636 > 130.998 > 4-hydroxy-3,4-dioxobutanoate > InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-1/fC4H3O5/h8H/q-1 > C(C(=O)C(=O)O)C(=O)[O-] > C(C(=O)C(=O)O)C(=O)[O-] $$$$ SDF file of DB02639 4-Methylumbelliferyl-Alpha-D-Glucose 24 26 0 0 0 0 999 V2000 1.6373 -2.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 -1.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 -0.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 -0.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -0.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 0.3953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5061 0.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 1.6328 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2084 2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 1.6328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 2.0453 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2206 2.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 1.6328 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6495 2.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 0.8078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6495 0.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 -1.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -1.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 9 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 2 24 1 0 0 0 0 7 24 4 0 0 0 0 M END > DB02639 > 4-Methylumbelliferyl-Alpha-D-Glucose > C16H18O8 > 338.3093 > 338.1002 > 4-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one > InChI=1/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16+/m1/s1 > CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O > CC1=CC(=O)OC2=C1C=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O $$$$ SDF file of DB02640 Fumagillin 33 34 0 0 0 0 999 V2000 1.0735 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6788 0.4031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 -0.4014 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7077 -0.6452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5247 -1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 -1.7665 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6620 -2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 -2.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 -0.9620 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8892 -0.7182 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1010 -0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 -1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 -0.3057 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0162 0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8412 0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 1.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8412 1.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0787 1.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 -0.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6857 -0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 -1.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 0.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4724 0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8658 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4710 1.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2592 0.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8644 1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6815 2.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6525 1.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END > DB02640 > Fumagillin > C26H34O7 > 458.544 > 458.2305 > (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid > InChI=1/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20u,23-,24-,25+,26+/m1/s1/f/h27H > CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C > CC(=CCC1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)\C=C\C=C\C=C\C=C\C(=O)O)OC)C $$$$ SDF file of DB02641 Heptanamide 9 8 0 0 0 0 999 V2000 2.6975 -0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 -0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 1.0441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 -0.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB02641 > Heptanamide > C7H15NO > 129.2001 > 129.1154 > heptanamide > InChI=1/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)/f/h8H2 > CCCCCCC(=O)N > CCCCCCC(=O)N $$$$ SDF file of DB02642 [[N-(Benzyloxycarbonyl)Amino]Methyl]Phosphate 16 16 0 0 0 0 999 V2000 1.7075 -1.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -2.2945 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 -3.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -2.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -1.0570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -1.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 0.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 3.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 M END > DB02642 > [[N-(Benzyloxycarbonyl)Amino]Methyl]Phosphate > C9H12NO5P > 245.169 > 245.0453 > (phenylmethoxycarbonylamino)methylphosphonic acid > InChI=1/C9H12NO5P/c11-9(10-7-16(12,13)14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H2,12,13,14)/f/h10,12-13H > C1=CC=C(C=C1)COC(=O)NCP(=O)(O)O > C1=CC=C(C=C1)COC(=O)NCP(=O)(O)O $$$$ SDF file of DB02643 N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate 22 21 0 0 0 0 999 V2000 6.3855 0.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7810 0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9949 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 -0.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6019 -0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2089 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 -0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 -1.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9725 -0.9894 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2154 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 0.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7332 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 1.1049 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7213 0.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 1.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 1.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 M CHG 1 13 1 M END > DB02643 > N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate > C15H33NO3S > 307.4924 > 307.2181 > 3-(dodecylamino)propane-1-sulfonic acid > InChI=1/C15H33NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-20(17,18)19/h16H,2-15H2,1H3,(H,17,18,19)/f/h17H > CCCCCCCCCCCCNCCCS(=O)(=O)O > CCCCCCCCCCCCNCCCS(=O)(=O)O $$$$ SDF file of DB02644 N-Omega-Propyl-L-Arginine 15 14 0 0 0 0 999 V2000 4.2406 -0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 -0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 -0.3845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 0.8888 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6515 -0.3096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 -0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4673 0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -0.1598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2457 -0.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 1.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 -0.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 1 6 1 M END > DB02644 > N-Omega-Propyl-L-Arginine > C9H21N4O2+ > 217.2886 > 217.1665 > [amino-[[(4S)-4-amino-5-hydroxy-5-oxopentyl]amino]methylidene]-propylazanium > InChI=1/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1/fC9H21N4O2/h12-14H,11H2/q+1 > CCC[NH+]=C(N)NCCCC(C(=O)O)N > CCC[NH+]=C(N)NCCC[C@@H](C(=O)O)N $$$$ SDF file of DB02645 3,4-Epoxybutyl-Alpha-D-Glucopyranoside 17 18 0 0 0 0 999 V2000 0.8380 -1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 -1.2188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0130 -0.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 0.2101 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0130 0.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 1.6391 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7900 1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 2.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 0.2101 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6370 0.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 -0.5043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4620 -0.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 -1.2188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6370 -1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > DB02645 > 3,4-Epoxybutyl-Alpha-D-Glucopyranoside > C10H18O7 > 250.2457 > 250.1053 > (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(2S)-oxiran-2-yl]ethoxy]oxane-3,4,5-triol > InChI=1/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2/t5-,6+,7+,8-,9+,10-/m0/s1 > C1C(O1)CCOC2C(C(C(C(O2)CO)O)O)O > C1[C@@H](O1)CCO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O $$$$ SDF file of DB02646 Nitrosoethane 4 3 0 0 0 0 999 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 M END > DB02646 > Nitrosoethane > C2H5NO > 59.0672 > 59.0371 > nitrosoethane > InChI=1/C2H5NO/c1-2-3-4/h2H2,1H3 > CCN=O > CCN=O $$$$ SDF file of DB02647 N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide 17 19 0 0 0 0 999 V2000 -0.9438 -0.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8576 -0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 0.2862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 -1.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -1.2787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 -0.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 -0.6112 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3726 -1.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 1.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9461 0.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 M END > DB02647 > N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide > C13H13N3O > 227.2618 > 227.1059 > N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide > InChI=1/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)/f/h14-15H > C1CC1C2=CC(=NN2)NC(=O)C3=CC=CC=C3 > C1CC1C2=CC(=NN2)NC(=O)C3=CC=CC=C3 $$$$ SDF file of DB02648 (3-Carboxy-2-(R)-Hydroxy-Propyl)-Trimethyl-Ammonium 11 10 0 0 0 0 999 V2000 -2.0410 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 0.3191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5315 1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -0.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4819 0.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 0.0491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0142 -0.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 -0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -1.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 0.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 1 2 1 M END > DB02648 > (3-Carboxy-2-(R)-Hydroxy-Propyl)-Trimethyl-Ammonium > C7H16NO3+ > 162.2068 > 162.113 > (2,4-dihydroxy-4-oxobutyl)-trimethylazanium > InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/fC7H16NO3/h10H/q+1 > C[N+](C)(C)CC(CC(=O)O)O > C[N+](C)(C)CC(CC(=O)O)O $$$$ SDF file of DB02649 3-Amino-3-Oxopropanoic Acid 7 6 0 0 0 0 999 V2000 0.7145 0.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB02649 > 3-Amino-3-Oxopropanoic Acid > C3H5NO3 > 103.0767 > 103.0269 > 3-amino-3-oxopropanoic acid > InChI=1/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/f/h6H,4H2 > C(C(=O)N)C(=O)O > C(C(=O)N)C(=O)O $$$$ SDF file of DB02650 Tri-Chloro-Acetaldehyde 6 5 0 0 0 0 999 V2000 -0.9526 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 M END > DB02650 > Tri-Chloro-Acetaldehyde > C2HCl3O > 147.3877 > 145.9093 > 2,2,2-trichloroacetaldehyde > InChI=1/C2HCl3O/c3-2(4,5)1-6/h1H > C(=O)C(Cl)(Cl)Cl > C(=O)C(Cl)(Cl)Cl $$$$ SDF file of DB02651 {[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid) 46 50 0 0 0 0 999 V2000 4.9738 -0.7393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2952 -1.2478 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 -2.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9857 -1.8110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 -0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 0.0523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 -1.2495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1363 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 -0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 0.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5354 -1.7096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 -0.4163 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 -1.5963 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3766 -2.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5033 -1.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3795 -2.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3073 1.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 2.4595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 3.0894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 3.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7997 1.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 1.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 -0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 -0.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 -1.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 -1.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 -2.4339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 -1.5193 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 -0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 13 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 28 36 4 0 0 0 0 31 36 4 0 0 0 0 13 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 1 0 0 0 0 40 42 4 0 0 0 0 42 43 1 0 0 0 0 42 44 4 0 0 0 0 37 44 4 0 0 0 0 11 45 4 0 0 0 0 45 46 4 0 0 0 0 8 46 4 0 0 0 0 M END > DB02651 > {[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid) > C29H23F6N3O6P2 > 685.4474 > 685.0966 > [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-(difluoro-phosphonomethyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid > InChI=1/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)/f/h39-40,42-43H > C1=CC=C2C(=C1)N=NN2C(CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)(CC4=CC=C(C=C4)C(F)(F)P(=O)(O)O)C5=CC(=C(C=C5)F)F > C1=CC=C2C(=C1)N=NN2C(CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)(CC4=CC=C(C=C4)C(F)(F)P(=O)(O)O)C5=CC(=C(C=C5)F)F $$$$ SDF file of DB02652 L-[(N-Hydroxyamino)Carbonyl]Phenylalanine 16 16 0 0 0 0 999 V2000 1.2950 -2.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -2.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -1.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -1.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -1.2633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -0.4383 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8484 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 0.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -0.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB02652 > L-[(N-Hydroxyamino)Carbonyl]Phenylalanine > C10H12N2O4 > 224.2133 > 224.0797 > (2S)-2-(hydroxycarbamoylamino)-3-phenylpropanoic acid > InChI=1/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m0/s1/f/h11-13H > C1=CC=C(C=C1)CC(C(=O)O)NC(=O)NO > C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)NO $$$$ SDF file of DB02653 Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C2-Adamantane Ruthenium (Ii) 70 83 0 0 0 0 999 V2000 -4.4881 1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 1.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 2.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 2.5391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 1.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4673 1.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 0.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 -0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 -1.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 -1.4843 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -2.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 -2.7494 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -2.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 -1.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 -1.1977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 -0.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.0201 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -2.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 -3.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 -3.8218 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 -4.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -4.8061 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 -4.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 -5.0151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 -5.5231 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3308 -5.7567 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0085 -6.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -7.1536 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9811 -7.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 -6.7238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8402 -5.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 -6.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 -6.2046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4282 -7.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9321 -3.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 -3.5719 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 -2.3010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 1.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 2.0816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 2.8875 0.0000 Ru 0 2 0 0 0 0 0 0 0 0 0 0 -0.7247 3.3827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 3.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 4.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 4.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 4.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 4.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 4.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 5.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 4.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 3.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 3.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5267 2.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 2.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9698 2.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 3.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 4.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 3.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1535 4.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 5.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0882 5.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 4.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 3.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 3.6463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 12 20 4 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 29 37 1 0 0 0 0 37 38 1 0 0 0 0 32 38 1 0 0 0 0 27 39 4 0 0 0 0 39 40 1 0 0 0 0 39 41 4 0 0 0 0 22 41 4 0 0 0 0 41 42 1 0 0 0 0 10 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 8 45 4 0 0 0 0 45 46 1 0 0 0 0 5 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 47 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 46 58 1 0 0 0 0 53 58 1 0 0 0 0 46 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 59 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 46 70 1 0 0 0 0 65 70 1 0 0 0 0 M CHG 1 46 2 M END > DB02653 > Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C2-Adamantane Ruthenium (Ii) > C34H27F8N3.2C10H8N2.Ru > InChI=1/C34H27F8N3.2C10H8N2.Ru/c1-14-2-4-43-21(6-14)22-13-15(3-5-44-22)12-20-25(35)27(37)23(28(38)26(20)36)24-29(39)31(41)34(32(42)30(24)40)45-33-18-8-16-7-17(10-18)11-19(33)9-16;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2-6,13,16-19,33,45H,7-12H2,1H3;2*1-8H;/q;2*-2;+6/b;2*10-9-; > Cc1ccn2c(c1)-c3cc(CC4=C(F)C(F)=C(C(F)=C4F)C5=C(F)C(F)=C(NC6C7CC8CC(C7)CC6C8)C(F)=C5F)ccn3[Ru++]29%10%11N%12C=CC=CC%12=C%13C=CC=CN9%13.C%14=CN%10C(C=C%14)=C%15C=CC=CN%11%15 > Cc1ccn2c(c1)-c3cc(CC4=C(F)C(F)=C(C(F)=C4F)C5=C(F)C(F)=C(N[C@H]6[C@@H]7C[C@H]8C[C@@H](C7)C[C@@H]6C8)C(F)=C5F)ccn3[Ru++]29%10%11N%12C=CC=CC%12=C%13C=CC=CN9%13.C%14=CN%10C(C=C%14)=C%15C=CC=CN%11%15 $$$$ SDF file of DB02654 6-Hydroxy-Flavin-Adenine Dinucleotide 54 59 0 0 0 0 999 V2000 2.7689 -3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 -3.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 -3.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 -3.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 -3.3397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -2.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 -2.1836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4340 -2.6685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -1.3631 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1854 -0.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 -1.0276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2739 -1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4464 0.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 0.9489 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.3531 0.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 2.2543 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.4364 2.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 1.5869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 2.7393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 2.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1371 2.8886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1371 3.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 3.9686 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4067 3.3011 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2317 3.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 2.6337 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1767 1.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 4.7532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 5.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 6.0881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 5.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 6.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 7.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3902 5.8331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3902 5.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 4.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 5.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -3.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -3.1903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 -3.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 -3.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 -4.3463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 -4.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 -5.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 -4.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -4.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 -4.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 -5.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 -5.9505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 -4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 -5.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 35 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 31 40 4 0 0 0 0 34 40 4 0 0 0 0 5 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 41 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 4 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 1 0 0 0 0 51 53 4 0 0 0 0 2 53 4 0 0 0 0 53 54 1 0 0 0 0 M END > DB02654 > 6-Hydroxy-Flavin-Adenine Dinucleotide > C27H33N9O16P2 > 801.5491 > 801.152 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4,6-trioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-38,40-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H2,33,34,43,44)/t12-,13+,14+,19-,20+,21+,26+/m0/s1/f/h33-34,45,47H,28H2 > CC1=C(C(=O)C2=NC3=C(NC(=O)NC3=O)N(C2=C1)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O)C > CC1=C(C(=O)C2=NC3=C(NC(=O)NC3=O)N(C2=C1)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O)C $$$$ SDF file of DB02655 D-Aspartic Acid 9 8 0 0 0 0 999 V2000 -0.4206 -0.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.0546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4311 0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB02655 > D-Aspartic Acid > C4H7NO4 > 133.1027 > 133.0375 > (2R)-2-aminobutanedioic acid > InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1/f/h6,8H > C(C(C(=O)O)N)C(=O)O > C([C@H](C(=O)O)N)C(=O)O $$$$ SDF file of DB02656 2-(4-Morpholinyl)-8-Phenyl-4h-1-Benzopyran-4-One 23 26 0 0 0 0 999 V2000 0.1243 -2.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 -1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 -0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 -0.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 -1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 -0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 -0.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 1.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 2.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 1.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -0.0717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 -0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 -0.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 0.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 1.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 2 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 M END > DB02656 > 2-(4-Morpholinyl)-8-Phenyl-4h-1-Benzopyran-4-One > C19H17NO3 > 307.3432 > 307.1208 > 2-morpholin-4-yl-8-phenylchromen-4-one > InChI=1/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2 > C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4 > C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4 $$$$ SDF file of DB02657 Glucosamine 6-Phosphate 16 16 0 0 0 0 999 V2000 -0.1340 -2.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -1.6758 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5805 -1.2633 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2950 -1.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -0.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -0.0258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1340 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 1.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 2.0367 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 2.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 2.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 2.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -0.4383 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5629 -0.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 -1.2633 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5629 -1.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > DB02657 > Glucosamine 6-Phosphate > C6H14NO8P > 259.151 > 259.0457 > [(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate > InChI=1/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H > C(C(C(C(C(C=O)N)O)O)O)OP(=O)(O)O > C([C@H]([C@H]([C@@H]([C@H](C=O)N)O)O)O)OP(=O)(O)O $$$$ SDF file of DB02658 2,4-Dinitrophenyl 2-Deoxy-2-Fluoro-Beta-D-Allopyranoside 24 25 0 0 0 0 999 V2000 -0.8931 -2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -0.8937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8931 -0.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.3438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1786 0.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 1.5813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 1.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -0.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -1.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 0.7563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6076 1.5813 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 0.3438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0365 0.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -0.4812 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0365 -0.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > DB02658 > 2,4-Dinitrophenyl 2-Deoxy-2-Fluoro-Beta-D-Allopyranoside > C12H13FN2O9 > 348.238 > 348.0605 > (2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol > InChI=1/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12-/m1/s1 > C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)F > C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)F $$$$ SDF file of DB02659 Cholic Acid 29 32 0 0 0 0 999 V2000 0.9336 -1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 -1.3458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2926 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 -2.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 -2.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9065 -1.8603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 -3.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 -0.5611 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7156 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 0.5188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2684 0.9313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2684 1.7563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4460 2.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 2.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 1.7563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4119 2.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 1.7563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8408 2.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 0.9313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6974 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 0.5188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9829 -0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 -0.7187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2684 -1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -0.3062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3873 -1.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 8 28 1 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > DB02659 > Cholic Acid > C24H40O5 > 408.5714 > 408.2876 > (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid > InChI=1/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/f/h28H > CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C > C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C $$$$ SDF file of DB02660 Filaminast 21 22 0 0 0 0 999 V2000 -2.4403 -1.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 -0.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 -0.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 -1.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 -1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 0.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6755 0.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 1.4631 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6360 1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 2.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 2.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 2.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 -0.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 -0.8177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -0.6462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 -1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 -2.0439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 -1.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > DB02660 > Filaminast > C15H20N2O4 > 292.33 > 292.142 > [1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] carbamate > InChI=1/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10+/f/h16H2 > CC(=NOC(=O)N)C1=CC(=C(C=C1)OC)OC2CCCC2 > C/C(=N\OC(=O)N)/C1=CC(=C(C=C1)OC)OC2CCCC2 $$$$ SDF file of DB02661 Adenosine-5'-Diphosphate-2',3'-Vanadate 30 33 0 0 0 0 999 V2000 1.1621 -3.9121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 -3.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 -2.6746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 -1.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 -1.4371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 -1.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 -1.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 -2.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 -2.9295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 -2.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 -0.8100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1070 -0.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 0.5249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3370 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 1.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 2.2656 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0597 2.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 2.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 3.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 3.2218 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 4.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9584 2.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 3.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 0.2699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1612 0.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6461 -0.1426 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 -0.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 0.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 -0.5551 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 11 30 1 0 0 0 0 24 30 1 0 0 0 0 M END > DB02661 > Adenosine-5'-Diphosphate-2',3'-Vanadate > C10H15N5O12P2V > 510.1414 > 509.9632 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate; dioxovanadium > InChI=1/C10H15N5O10P2.2O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;/t4-,6-,7-,10-;;;/m1.../s1/f/h18-19,21H,11H2;;;/rC10H15N5O10P2.O2V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;1-3-2/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);/t4-,6-,7-,10-;/m1./s1/f/h18-19,21H,11H2; > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O.O=[V]=O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O.O=[V]=O $$$$ SDF file of DB02662 Novo Nordisk a/S Compound 16 16 0 0 0 0 999 V2000 0.0447 -2.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 -2.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 -0.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -0.6445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 2.6555 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -0.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 0.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 7 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB02662 > Novo Nordisk a/S Compound > C9H6INO5 > 335.0521 > 334.9291 > 5-iodo-2-(oxaloamino)benzoic acid > InChI=1/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H > C1=CC(=C(C=C1I)C(=O)O)NC(=O)C(=O)O > C1=CC(=C(C=C1I)C(=O)O)NC(=O)C(=O)O $$$$ SDF file of DB02663 2-Amino-4-(Hydroxymethyl-Phosphinyl)Butanoic Acid 11 10 0 0 0 0 999 V2000 -2.1402 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 0.1473 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.6307 0.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -0.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.1473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9780 0.9574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -1.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB02663 > 2-Amino-4-(Hydroxymethyl-Phosphinyl)Butanoic Acid > C5H12NO4P > 181.1268 > 181.0504 > (2S)-2-amino-4-(hydroxy-methylphosphoryl)butanoic acid > InChI=1/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1/f/h7,9H > CP(=O)(CCC(C(=O)O)N)O > CP(=O)(CC[C@@H](C(=O)O)N)O $$$$ SDF file of DB02664 1-Butane Boronic Acid 7 6 0 0 0 0 999 V2000 1.9332 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 0.1639 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > DB02664 > 1-Butane Boronic Acid > C3H9BO2 > 87.9134 > 88.0696 > propylboronic acid > InChI=1/C3H9BO2/c1-2-3-4(5)6/h5-6H,2-3H2,1H3 > B(CCC)(O)O > B(CCC)(O)O $$$$ SDF file of DB02665 Trans-2-Phenylcyclopropylamine 10 11 0 0 0 0 999 V2000 -1.8091 -1.1049 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9841 -1.1049 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2696 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 -0.6924 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1429 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 M CHG 1 1 1 M END > DB02665 > Trans-2-Phenylcyclopropylamine > C9H12N+ > 134.1983 > 134.097 > [(1S,2R)-2-phenylcyclopropyl]azanium > InChI=1/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9+/m1/s1/fC9H12N/h10H/q+1 > C1C(C1[NH3+])C2=CC=CC=C2 > C1[C@@H]([C@H]1[NH3+])C2=CC=CC=C2 $$$$ SDF file of DB02666 (C8-R)-Hydantocidin 5'-Phosphate 30 31 0 0 0 0 999 V2000 -2.7709 -4.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 -3.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -3.3888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 -4.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4541 -2.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6471 -2.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 -1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -1.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 -0.6919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 -0.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 0.3881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 0.6430 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1546 1.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 1.9779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9247 2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 2.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 3.7187 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 3.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 3.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 4.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 1.7229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7823 2.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 0.8979 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7823 0.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 -0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 -0.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 -1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7512 -1.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 -2.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 9 26 1 0 0 0 0 26 27 2 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END > DB02666 > (C8-R)-Hydantocidin 5'-Phosphate > C13H22N3O13P > 459.2998 > 459.089 > (2R)-5-[(2R,3S,4R,5S)-3,4-dihydroxy-7,9-dioxo-2-(phosphonooxymethyl)-1-oxa-6,8-diazaspiro[4.4]nonan-8-yl]-2-(hydroxy-(hydroxymethyl)amino)pentanoic acid > InChI=1/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7-,8-,9-,13+/m1/s1/f/h14,20,25-26H > C(CC(C(=O)O)N(CO)O)CN1C(=O)C2(C(C(C(O2)COP(=O)(O)O)O)O)NC1=O > C(C[C@H](C(=O)O)N(CO)O)CN1C(=O)[C@@]2([C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC1=O $$$$ SDF file of DB02667 Factor IIIm 91101 0 0 0 0 999 V2000 1.3453 -7.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 -8.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 -7.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 -6.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -6.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 -6.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2952 -6.6794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 -7.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 -8.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 -7.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 -8.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -5.9118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0559 -5.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -4.5882 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1518 -3.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 -3.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3212 -4.8142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0226 -4.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 -3.4963 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -4.8526 -3.4155 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2048 -3.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 -2.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 -2.3313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3237 -2.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 -1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -1.2882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -0.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 1.1024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3751 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 0.7264 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0973 -0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -0.8831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 -1.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 1.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 2.0099 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4314 1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 2.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7712 2.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 3.2498 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1838 3.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 4.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 4.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 3.6178 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3052 3.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 2.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 2.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 2.2441 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5987 1.5116 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2042 0.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 1.0557 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9948 0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 0.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 -0.2488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 0.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 1.6233 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7404 1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 0.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3566 0.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0509 -0.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 2.8136 0.0000 Co 0 0 3 0 0 0 0 0 0 0 0 0 2.4712 4.5572 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7374 5.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 4.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 4.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 3.6829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 4.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 4.9315 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5415 5.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 6.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 7.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 7.3198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 7.6404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 3.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9543 3.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 3.0951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5624 2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 1.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 1.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 0.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 1.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 -5.6405 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0064 -6.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 3 11 4 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 33 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 31 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 38 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 56 62 1 0 0 0 0 52 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 53 68 1 0 0 0 0 39 68 1 0 0 0 0 44 68 1 0 0 0 0 48 68 1 0 0 0 0 49 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 69 75 1 0 0 0 0 47 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 45 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 81 84 1 0 0 0 0 43 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 2 0 0 0 0 17 90 1 0 0 0 0 12 90 1 0 0 0 0 90 91 1 0 0 0 0 M CHG 5 20 -1 39 1 44 1 48 1 53 1 M END > DB02667 > Factor IIIm > C61H85CoN13O15P- > 1330.3127 > 1329.5358 > 5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[2-({[4-hydroxy-2-(hydroxymethyl)-5-(5-methoxy-1H-1,3-benzodiazol-1-yl)oxolan-3-yl] phosphonato}oxy)propyl]carbamoyl}ethyl)-3,4,7,9,14,14,17,19-octamethyl-2$l^{5},22$l^{5},23$l^{5},24$l^{5}-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17,21-heptaene-2,22,23,24-tetrakis(ylium) > InChI=1/C61H86N13O15P.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;/h11,15,21,23,28-29,33-36,40,51-52,56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H2,62,76)(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H,68,82)(H,84,85);/p-1/b41-23-,53-30-,54-31-;/t29-,33-,34-,35-,36+,40-,51-,52-,56+,58-,59+,60+,61+;/m1./s1/fC61H85N13O15P.Co/h68H,62-67H2;/q-1; > CC1=C2C(C(C(=N2)C3(C(C(C(=N3)C(=C4C(C(C(=N4)C=C5C(C(C1=N5)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)([O-])OC6C(OC(C6O)N7C=NC8=C7C=CC(=C8)OC)CO.[Co] > C/C/1=C/2\[C@]([C@H](C(=N2)[C@]3([C@@]([C@@H](C(=N3)/C(=C\4/[C@@]([C@@H](C(=N4)\C=C/5\C([C@@H](C1=N5)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@H](O[C@@H]([C@@H]6O)N7C=NC8=C7C=CC(=C8)OC)CO.[Co] $$$$ SDF file of DB02668 Je-2147, Ag1776, Kni-764 41 44 0 0 0 0 999 V2000 -2.6681 -2.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 -2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 -3.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -3.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 -2.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 -2.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 -1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 -0.5960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 -0.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 0.8888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4362 1.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 2.2300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 2.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 0.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 0.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 1.0984 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1593 1.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 0.7628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2344 0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 -0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 -0.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6303 -0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 -1.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -1.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 -0.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 0.9090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 -0.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3235 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 1.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 2.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 1.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 23 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 1 0 0 0 0 38 40 4 0 0 0 0 34 40 4 0 0 0 0 40 41 1 0 0 0 0 M END > DB02668 > Je-2147, Ag1776, Kni-764 > C32H37N3O5S > 575.7183 > 575.2454 > (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide > InChI=1/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1/f/h33-34H > CC1=CC=CC=C1CNC(=O)C2C(SCN2C(=O)C(C(CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O)(C)C > CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O)(C)C $$$$ SDF file of DB02669 RB106 29 31 0 0 0 0 999 V2000 1.1129 -2.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9198 -2.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 -3.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 -1.6920 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9594 -1.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 -0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 -0.3572 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6899 -1.0246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 -1.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 -0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 -0.3101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 0.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 1.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 0.4043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0226 -0.3101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 1.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 1.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0851 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4976 1.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0851 0.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 0.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9198 0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 1.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 1.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 0.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 7 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 M END > DB02669 > RB106 > C22H24N2O4S > 412.502 > 412.1457 > (2S,5R)-5-phenyl-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid > InChI=1/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1/f/h23,27H > C1CC(N(C1C2=CC=CC=C2)C(=O)CNC(=O)C(CC3=CC=CC=C3)S)C(=O)O > C1C[C@H](N([C@H]1C2=CC=CC=C2)C(=O)CNC(=O)[C@H](CC3=CC=CC=C3)S)C(=O)O $$$$ SDF file of DB02670 4-Deoxy-Alpha-D-Glucose 11 11 0 0 0 0 999 V2000 0.6495 -2.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -0.7875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6495 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3640 0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.8625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0650 1.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4939 0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 M END > DB02670 > 4-Deoxy-Alpha-D-Glucose > C6H12O5 > 164.1565 > 164.0685 > (2S,3R,4S,6S)-6-(hydroxymethyl)oxane-2,3,4-triol > InChI=1/C6H12O5/c7-2-3-1-4(8)5(9)6(10)11-3/h3-10H,1-2H2/t3-,4-,5+,6-/m0/s1 > C1C(OC(C(C1O)O)O)CO > C1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)CO $$$$ SDF file of DB02671 1-Methylimidazole 6 6 0 0 0 0 999 V2000 -1.2723 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0376 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 M CHG 1 5 1 M END > DB02671 > 1-Methylimidazole > C4H6N2 > 82.1038 > 82.0531 > 1-methylimidazole > InChI=1/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3 > CN1C=CN=C1 > CN1C=CN=C1 $$$$ SDF file of DB02672 Chloroacetone 5 4 0 0 0 0 999 V2000 -0.1247 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.2160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > DB02672 > Chloroacetone > C3H5ClO > 92.5242 > 92.0029 > 1-chloropropan-2-one > InChI=1/C3H5ClO/c1-3(5)2-4/h2H2,1H3 > CC(=O)CCl > CC(=O)CCl $$$$ SDF file of DB02673 (4ar,6s,8ar)-11-[8-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Octyl]-6-Hydroxy-3-Methoxy-5,6,9,10-Tetrahydro-4ah-[1]Benzofuro[3a,3,2-Ef][2]Benzazepin-11-Ium 39 44 0 0 0 0 999 V2000 5.1415 1.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0510 0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 0.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 -0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 -0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -0.9596 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7085 -1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3765 -0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 1.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 1.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 1.7550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6393 2.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3844 3.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4240 2.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1384 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8529 2.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8529 1.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1384 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4240 1.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6393 1.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3844 0.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 -1.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 -1.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8405 -2.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 -3.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9507 -3.2108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9600 -4.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 -2.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 -1.7961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5880 -1.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 25 26 1 0 0 0 0 17 26 1 0 0 0 0 26 27 2 0 0 0 0 8 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 30 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 3 38 4 0 0 0 0 38 39 4 0 0 0 0 6 39 4 0 0 0 0 30 39 1 0 0 0 0 M CHG 1 8 1 M END > DB02673 > (4ar,6s,8ar)-11-[8-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Octyl]-6-Hydroxy-3-Methoxy-5,6,9,10-Tetrahydro-4ah-[1]Benzofuro[3a,3,2-Ef][2]Benzazepin-11-Ium > C32H37N2O5+ > 529.6466 > 529.2702 > 4-[8-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)octyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-4,6(17),7,9,15-pentaen-4-ium > InChI=1/C32H37N2O5/c1-38-26-13-12-22-21-33(19-16-32-15-14-23(35)20-27(32)39-29(26)28(22)32)17-8-4-2-3-5-9-18-34-30(36)24-10-6-7-11-25(24)31(34)37/h6-7,10-15,21,23,27,35H,2-5,8-9,16-20H2,1H3/q+1/t23-,27-,32-/m0/s1 > COC1=C2C3=C(C=C1)C=[N+](CCC34C=CC(CC4O2)O)CCCCCCCCN5C(=O)C6=CC=CC=C6C5=O > COC1=C2C3=C(C=C1)C=[N+](CC[C@]34C=C[C@@H](C[C@@H]4O2)O)CCCCCCCCN5C(=O)C6=CC=CC=C6C5=O $$$$ SDF file of DB02674 4-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Butyricacid 15 16 0 0 0 0 999 V2000 2.6321 -1.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 -1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -2.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -1.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 -0.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 0.2255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4412 0.8930 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 1.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 1.3055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6130 1.5604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 0.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 0.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 0.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 0.4805 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 10 15 1 0 0 0 0 M END > DB02674 > 4-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Butyricacid > C9H14N2O3S > 230.2841 > 230.0725 > 4-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]butanoic acid > InChI=1/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1/f/h10-12H > C1C2C(C(S1)CCCC(=O)O)NC(=O)N2 > C1[C@H]2[C@@H]([C@@H](S1)CCCC(=O)O)NC(=O)N2 $$$$ SDF file of DB02675 (4-Hydroxymaltosephenyl)Glycine 34 36 0 0 0 0 999 V2000 -1.3449 -4.3191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -3.9066 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0841 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -3.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -5.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -3.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -1.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -0.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -0.1941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7985 -0.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -0.1941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2275 -0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -1.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 0.6309 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2275 1.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 1.0434 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7985 1.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 0.6309 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6304 1.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 1.8684 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0841 2.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 3.1059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7985 3.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 3.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 3.5184 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6304 4.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 3.1059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0594 3.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 2.2809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0594 1.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -1.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 9 33 4 0 0 0 0 33 34 4 0 0 0 0 6 34 4 0 0 0 0 M END > DB02675 > (4-Hydroxymaltosephenyl)Glycine > C20H29NO13 > 491.4432 > 491.1639 > 2-amino-2-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)acetic acid > InChI=1/C20H29NO13/c21-11(18(29)30)7-1-3-8(4-2-7)31-20-17(15(27)13(25)10(6-23)33-20)34-19-16(28)14(26)12(24)9(5-22)32-19/h1-4,9-17,19-20,22-28H,5-6,21H2,(H,29,30)/f/h29H > NC(C(O)=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)C=C1 > N[C@H](C(O)=O)C1=CC=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C=C1 $$$$ SDF file of DB02676 2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol 19 18 0 0 0 0 999 V2000 -3.0646 -0.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8183 0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 0.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 1.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5865 2.1074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 -0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -0.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 0.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1556 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 0.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 -0.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -1.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -0.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 -1.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 -1.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB02676 > 2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol > C11H26N2O6 > 282.3339 > 282.1791 > 2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol > InChI=1/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2 > C(CNC(CO)(CO)CO)CNC(CO)(CO)CO > C(CNC(CO)(CO)CO)CNC(CO)(CO)CO $$$$ SDF file of DB02677 D-Naphthyl-1-Acetamido Boronic Acid Alanine 26 27 0 0 0 0 999 V2000 1.0048 1.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 0.2740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -0.1385 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0116 0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 2.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 2.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -0.9635 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 1.5279 -0.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 -0.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -1.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 -2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 -3.0260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7029 -3.4385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 -3.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 -3.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 -4.2635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 7 16 4 0 0 0 0 11 16 4 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 1 17 -1 M END > DB02677 > D-Naphthyl-1-Acetamido Boronic Acid Alanine > C17H22BN2O6 > 361.1774 > 361.1571 > (2-amino-2-carboxyethoxy)[1-acetamido-2-(naphthalen-1-yl)ethyl]dihydroxyboranuide > InChI=1/C17H22BN2O6/c1-11(21)20-16(18(24,25)26-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24-25H,9-10,19H2,1H3,(H,20,21)(H,22,23)/q-1/f/h20,22H > CC(=O)NC(CC1=C2C=CC=CC2=CC=C1)[B-](O)(O)OCC(N)C(O)=O > CC(=O)N[C@H](CC1=C2C=CC=CC2=CC=C1)[B-](O)(O)OC[C@H](N)C(O)=O $$$$ SDF file of DB02678 2-Deoxy-2-Aminogalactose 12 12 0 0 0 0 999 V2000 0.0595 -1.7531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB02678 > 2-Deoxy-2-Aminogalactose > C6H13NO5 > 179.1711 > 179.0794 > (2R,3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol > InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1 > C(C1C(C(C(C(O1)O)N)O)O)O > C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O $$$$ SDF file of DB02679 Cyanamide 3 2 0 0 0 0 999 V2000 0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 M END > DB02679 > Cyanamide > CH2N2 > 42.04 > 42.0218 > cyanamide > InChI=1/CH2N2/c2-1-3/h2H2 > C(#N)N > C(#N)N $$$$ SDF file of DB02680 Dinitrophenylene 12 12 0 0 0 0 999 V2000 -0.2977 -1.8219 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4168 -1.4094 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1312 -1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.0656 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7266 0.6531 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0122 1.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M CHG 4 1 -1 2 1 10 1 11 -1 M END > DB02680 > Dinitrophenylene > C6H6N4O4 > 198.1362 > 198.0389 > 4,6-dinitrobenzene-1,3-diamine > InChI=1/C6H6N4O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H,7-8H2 > C1=C(C(=CC(=C1N)[N+](=O)[O-])[N+](=O)[O-])N > C1=C(C(=CC(=C1N)[N+](=O)[O-])[N+](=O)[O-])N $$$$ SDF file of DB02681 Meta Vanadate 26 25 0 0 0 0 999 V2000 0.4857 0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 0.0935 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 0.9535 -0.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1739 -0.9867 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 -1.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0961 -0.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6057 -1.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 -0.7167 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 -1.7694 -1.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 -0.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 -0.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6325 -0.4466 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 -1.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 0.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 0.6336 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 0.7895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 0.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 0.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 -0.1766 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -0.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 0.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 1.1737 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 1.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 1.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 1.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 2 0 0 0 0 M END > DB02681 > Meta Vanadate > H35O19V7+3 > 695.857 > 695.785 > dioxidanium; hydrogen peroxide; hydroxyoxidanium; vanadium; undecahydrate > InChI=1/3H2O2.13H2O.7V/c3*1-2;;;;;;;;;;;;;;;;;;;;/h3*1-2H;13*1H2;;;;;;;/p+3/fH3O2.2H2O2.2H3O.11H2O.7V/h1H;;;2*1H;;;;;;;;;;;;;;;;;;/q+1;;;2*+1;;;;;;;;;;;;;;;;;; > [OH3+].[OH3+].O.O.O.O.O.O.O.O.O.O.O.[OH2+]O.OO.OO.[V].[V].[V].[V].[V].[V].[V] > [OH3+].[OH3+].O.O.O.O.O.O.O.O.O.O.O.[OH2+]O.OO.OO.[V].[V].[V].[V].[V].[V].[V] $$$$ SDF file of DB02682 2-Deamino-6-Deoxy-6thiophosphite-5'-Phosphate Guanosine 27 29 0 0 0 0 999 V2000 -0.2303 -2.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -1.8675 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8092 -1.6126 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4767 -2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 -1.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -2.2469 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -1.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 -2.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 -2.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.5326 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4603 -1.2001 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2853 -1.2001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 0.2520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 1.5869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 1.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 2.5694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 2.9819 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 3.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 2.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 3.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 1.3319 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4439 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 0.0944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 18 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 14 27 4 0 0 0 0 17 27 4 0 0 0 0 M CHG 1 24 1 M END > DB02682 > 2-Deamino-6-Deoxy-6thiophosphite-5'-Phosphate Guanosine > C10H15N4O10P2S+ > 445.2594 > 444.9984 > [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]sulfanylphosphonic acid > InChI=1/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(20,21)22/h2-4,6-7,10,15-16H,1H2,(H4,17,18,19,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1/fC10H15N4O10P2S/h13,17-18,20-21H/q+1 > C1=[N+](C2=C(N1)C(=NC=N2)SP(=O)(O)O)C3C(C(C(O3)COP(=O)(O)O)O)O > C1=[N+](C2=C(N1)C(=NC=N2)SP(=O)(O)O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB02683 Inhibitor Bea428 56 59 0 0 0 0 999 V2000 -5.3585 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5006 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 5.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 6.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 5.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3572 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0717 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -5.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -6.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -5.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2151 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 15 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 9 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 34 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 37 42 4 0 0 0 0 28 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 46 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 5 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 M END > DB02683 > Inhibitor Bea428 > C42H52N6O8 > 768.8977 > 768.3847 > (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-methylamino-1-oxobutan-2-yl]-2,5-bis[(4-pyridin-3-ylphenyl)methoxy]hexanediamide > InChI=1/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1/f/h43-44,47-48H > CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC(C(C)C)C(=O)NC)OCC1=CC=C(C=C1)C2=CN=CC=C2)O)O)OCC3=CC=C(C=C3)C4=CN=CC=C4 > CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NC)OCC1=CC=C(C=C1)C2=CN=CC=C2)O)O)OCC3=CC=C(C=C3)C4=CN=CC=C4 $$$$ SDF file of DB02684 5'-O-(N-(L-Cysteinyl)-Sulfamoyl)Adenosine 29 31 0 0 0 0 999 V2000 3.9558 -2.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 -2.7365 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1159 -3.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 -4.0419 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -2.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6209 -1.4311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -0.9462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -1.6136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 -0.4613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 -0.3119 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1350 0.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 0.7680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4046 0.1006 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2296 0.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 -0.5668 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1746 -1.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 1.5527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 2.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 2.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 3.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 3.8701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 2.6326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 20 29 4 0 0 0 0 23 29 4 0 0 0 0 M END > DB02684 > 5'-O-(N-(L-Cysteinyl)-Sulfamoyl)Adenosine > C13H18N7O7S2+ > 448.4547 > 448.0709 > [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-iminopurin-9-ium-9-yl)oxolan-2-yl]methyl N-[(2R)-2-amino-3-sulfanylpropanoyl]sulfamate > InChI=1/C13H17N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,15,21-22H,1-2,14H2,(H-,19,23,28)/p+1/b15-10-/t5-,6+,8+,9+,13+/m0/s1/fC13H18N7O7S2/h19,28H/q+1 > C1=NC(=N)C2=NC=[N+](C2=N1)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CS)N)O)O > C1=NC(=N)C2=NC=[N+](C2=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CS)N)O)O $$$$ SDF file of DB02685 3-Methylphenylalanine 13 13 0 0 0 0 999 V2000 0.8244 -2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.9202 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1099 1.3327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 0.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 2.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 13 4 0 0 0 0 2 13 4 0 0 0 0 M END > DB02685 > 3-Methylphenylalanine > C10H13NO2 > 179.2157 > 179.0946 > (2S)-2-amino-3-(3-methylphenyl)propanoic acid > InChI=1/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1/f/h12H > CC1=CC(=CC=C1)CC(C(=O)O)N > CC1=CC(=CC=C1)C[C@@H](C(=O)O)N $$$$ SDF file of DB02686 Undecyl-Beta-D-Maltopyranoside 34 35 0 0 0 0 999 V2000 2.9630 -7.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 -7.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 -6.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -5.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -4.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 -4.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 -3.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -3.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -2.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 -2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 -0.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 0.0121 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6094 0.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 1.2496 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1051 1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 1.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 1.6621 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3239 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 2.8996 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1051 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 2.8996 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5340 2.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 1.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 3.7246 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5340 4.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 4.1371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1051 4.9621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 3.7246 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3239 4.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 1.2496 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7528 1.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 0.4246 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7528 0.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 20 29 1 0 0 0 0 29 30 1 0 0 0 0 18 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 13 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > DB02686 > Undecyl-Beta-D-Maltopyranoside > C23H44O11 > 496.5889 > 496.2884 > (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-undecoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C23H44O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1 > CCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O > CCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O $$$$ SDF file of DB02687 Beta-D-Mannose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB02687 > Beta-D-Mannose > C6H12O6 > 180.1559 > 180.0634 > (2R,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol > InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 > C(C1C(C(C(C(O1)O)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O $$$$ SDF file of DB02688 2,3-Didehydroalanine 6 5 0 0 0 0 999 V2000 0.8250 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB02688 > 2,3-Didehydroalanine > C3H5NO2 > 87.0773 > 87.032 > 2-aminoprop-2-enoic acid > InChI=1/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)/f/h5H > C=C(C(=O)O)N > C=C(C(=O)O)N $$$$ SDF file of DB02689 S-{2-[Amino(Dihydroxy)-Lambda~4~-Sulfanyl]Ethyl}-D-Cysteine 13 12 0 0 0 0 999 V2000 1.6273 0.8872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 0.0707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7434 -0.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 0.2748 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 -0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 0.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 0.1727 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -0.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 0.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -0.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -1.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9238 -0.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB02689 > S-{2-[Amino(Dihydroxy)-Lambda~4~-Sulfanyl]Ethyl}-D-Cysteine > C5H14N2O4S2 > 230.3057 > 230.0395 > 2-amino-3-({2-[amino(hydroxy)hydroxysulfanyl]ethyl}sulfanyl)propanoic acid > InChI=1/C5H14N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4,10-11H,1-3,6-7H2,(H,8,9)/t4-/m0/s1/f/h8H > C(CS(N)(O)O)SCC(C(=O)O)N > C(CS(N)(O)O)SC[C@@H](C(=O)O)N $$$$ SDF file of DB02690 NU1025 13 14 0 0 0 0 999 V2000 1.9785 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.7615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -0.4760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 13 1 0 0 0 0 M END > DB02690 > NU1025 > C9H8N2O2 > 176.172 > 176.0586 > 8-hydroxy-2-methyl-1H-quinazolin-4-one > InChI=1/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)/f/h10H > CC1=NC(=O)C2=C(N1)C(=CC=C2)O > CC1=NC(=O)C2=C(N1)C(=CC=C2)O $$$$ SDF file of DB02691 N-Cholylglycine 33 36 0 0 0 0 999 V2000 0.3673 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 -0.8349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7263 -1.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 -1.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3403 -1.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0432 -2.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1051 -3.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5531 -4.3165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 -3.8749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 -0.0503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1494 0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 1.0296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8347 1.4421 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8347 2.2671 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1202 2.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 2.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 2.2671 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9781 2.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 2.2671 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4070 2.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 1.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 1.4421 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2636 0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 1.0296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5491 0.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 -0.2079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8347 -1.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 0.2046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1789 -0.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 16 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 12 32 1 0 0 0 0 15 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > DB02691 > N-Cholylglycine > C26H43NO6 > 465.6227 > 465.309 > 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid > InChI=1/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17u,18+,19+,20-,21+,24+,25+,26-/m1/s1/f/h27,32H > CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C > C[C@H](CCC(=O)NCC(=O)O)C1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C $$$$ SDF file of DB02692 (6r,1'r,2's)-5,6,7,8 Tetrahydrobiopterin 17 18 0 0 0 0 999 V2000 2.2275 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -0.1699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9419 -0.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -0.5824 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5130 -1.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -0.1699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7985 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 1.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -1.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 -0.1699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 1.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 1.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > DB02692 > (6r,1'r,2's)-5,6,7,8 Tetrahydrobiopterin > C9H15N5O3 > 241.2471 > 241.1175 > (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one > InChI=1/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1/f/h11,13H,10H2 > CC(C(C1CNC2=C(N1)C(=O)N=C(N2)N)O)O > C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)O)O $$$$ SDF file of DB02693 (4s,5s)-1,2-Dithiane-4,5-Diol 8 8 0 0 0 0 999 V2000 0.1786 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.7219 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2503 -0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > DB02693 > (4s,5s)-1,2-Dithiane-4,5-Diol > C4H8O2S2 > 152.2351 > 151.9966 > (4S,5S)-dithiane-4,5-diol > InChI=1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1 > C1C(C(CSS1)O)O > C1[C@H]([C@@H](CSS1)O)O $$$$ SDF file of DB02694 Pantoyl Adenylate 32 34 0 0 0 0 999 V2000 3.6941 -3.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -3.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 -3.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 -4.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9598 -2.3564 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7135 -2.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -1.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5387 -2.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 -1.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -0.5661 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.1961 0.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 -1.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -0.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 -0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3774 0.0682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3774 0.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 1.1481 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6469 0.4807 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4719 0.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -0.1868 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4169 -0.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 1.9327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 2.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 3.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 3.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 3.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 4.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 3.0127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 2.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 1.7752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 2.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 23 32 4 0 0 0 0 26 32 4 0 0 0 0 M END > DB02694 > Pantoyl Adenylate > C16H24N5O10P > 477.363 > 477.1261 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2R)-2,4-dihydroxy-3,3-dimethylbutanoate > InChI=1/C16H24N5O10P/c1-16(2,4-22)11(25)15(26)31-32(27,28)29-3-7-9(23)10(24)14(30-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-25H,3-4H2,1-2H3,(H,27,28)(H2,17,18,19)/t7-,9-,10-,11+,14-/m1/s1/f/h27H,17H2 > CC(C)(CO)C(C(=O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)O > CC(C)(CO)[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O)O $$$$ SDF file of DB02695 O1-Pentyl-Mannose 17 17 0 0 0 0 999 V2000 1.7231 -3.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 -3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 -2.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -0.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 0.0971 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2942 0.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 1.3346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0087 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 1.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 1.7471 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4203 2.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 1.3346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8492 1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 0.5096 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8492 0.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > DB02695 > O1-Pentyl-Mannose > C11H22O6 > 250.2888 > 250.1416 > (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-pentoxyoxane-3,4,5-triol > InChI=1/C11H22O6/c1-2-3-4-5-16-11-10(15)9(14)8(13)7(6-12)17-11/h7-15H,2-6H2,1H3/t7-,8-,9+,10+,11+/m1/s1 > CCCCCOC1C(C(C(C(O1)CO)O)O)O > CCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB02696 6-Aminohexyl-Uridine-C1,5'-Diphosphate 32 33 0 0 0 0 999 V2000 -5.8329 -0.8823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2809 -1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 -1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9219 -1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1149 -1.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -2.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 -2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 -2.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -2.6486 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.2254 -3.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 -1.8416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 -2.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -1.6924 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.4496 -1.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -0.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6228 0.4899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4074 0.7449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 1.5699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6228 1.8248 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3679 2.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 1.1574 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6871 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0749 2.0548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 3.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 3.5095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 3.3602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 2.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 3.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 25 31 1 0 0 0 0 31 32 2 0 0 0 0 M END > DB02696 > 6-Aminohexyl-Uridine-C1,5'-Diphosphate > C15H27N3O12P2 > 503.3353 > 503.107 > (6-aminohexoxy-hydroxyphosphoryl) [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate > InChI=1/C15H27N3O12P2/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,25,26)(H,17,19,22)/t10-,12-,13-,14-/m1/s1/f/h17,23,25H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCCCCCCN)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCCCCCN)O)O $$$$ SDF file of DB02697 Hydroxyaminovaline 9 8 0 0 0 0 999 V2000 -0.8412 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 -0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2734 0.2914 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3680 1.1110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 -0.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 0.4553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9032 0.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > DB02697 > Hydroxyaminovaline > C5H12N2O2 > 132.161 > 132.0899 > (2R)-2-amino-N-hydroxy-3-methylbutanamide > InChI=1/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/t4-/m1/s1/f/h7H > CC(C)C(C(=O)NO)N > CC(C)[C@H](C(=O)NO)N $$$$ SDF file of DB02698 N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid 30 33 0 0 0 0 999 V2000 0.9288 -2.6262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -2.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -2.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -0.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.2613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 2.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 2.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 2.0218 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 3.4507 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 3.1488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -2.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -2.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 -2.6262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 24 28 4 0 0 0 0 20 28 4 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 4 30 4 0 0 0 0 8 30 4 0 0 0 0 M END > DB02698 > N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid > C21H12F3NO5 > 415.3189 > 415.0668 > 10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid > InChI=1/C21H12F3NO5/c22-21(23,24)11-4-1-5-12(10-11)25-15-8-2-6-13(19(26)27)17(15)30-18-14(20(28)29)7-3-9-16(18)25/h1-10H,(H,26,27)(H,28,29)/f/h26,28H > C1=CC(=CC(=C1)N2C3=CC=CC(=C3OC4=C(C=CC=C42)C(=O)O)C(=O)O)C(F)(F)F > C1=CC(=CC(=C1)N2C3=CC=CC(=C3OC4=C(C=CC=C42)C(=O)O)C(=O)O)C(F)(F)F $$$$ SDF file of DB02699 4-Oxoretinol 22 22 0 0 0 0 999 V2000 -0.5550 -3.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 -2.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 -3.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 -4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 -4.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 -2.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 -0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 -0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 2.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 2.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 3.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 3.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 2.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 2.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 1.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > DB02699 > 4-Oxoretinol > C20H28O2 > 300.4351 > 300.2089 > 3-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one > InChI=1/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+ > CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CCO)C)C > CC1=C(C(CCC1=O)(C)C)\C=C\C(=C\C=C\C(=C\CO)\C)\C $$$$ SDF file of DB02700 3-Deoxy-D-Glucosamine 11 11 0 0 0 0 999 V2000 -0.0650 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6495 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3640 0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0650 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4939 -1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB02700 > 3-Deoxy-D-Glucosamine > C6H13NO4 > 163.1717 > 163.0845 > (2S,3R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,5-diol > InChI=1/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/t3-,4+,5-,6+/m1/s1 > C1C(C(OC(C1O)CO)O)N > C1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)N $$$$ SDF file of DB02701 Nicotinamide 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 M END > DB02701 > Nicotinamide > C6H6N2O > 122.1246 > 122.048 > pyridine-3-carboxamide > InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2 > C1=CC(=CN=C1)C(=O)N > C1=CC(=CN=C1)C(=O)N $$$$ SDF file of DB02702 XV638 54 60 0 0 0 0 999 V2000 0.6629 -3.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 -2.2955 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2407 -1.8411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9489 -2.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 -1.0194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0870 -0.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7243 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 -2.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 -2.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -0.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 -0.4492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 0.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 1.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 2.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 2.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 2.8608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 3.9003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 4.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 4.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 4.3128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 0.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 -1.2682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -1.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 0.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3844 1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -0.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 0.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1559 -0.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0278 1.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8495 1.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 1.9815 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0769 1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1509 0.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3923 0.6520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 -2.0406 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8026 -2.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 -1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 -2.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 -2.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 -3.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 24 28 4 0 0 0 0 13 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 33 38 4 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 42 46 4 0 0 0 0 31 47 1 0 0 0 0 2 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 49 54 4 0 0 0 0 M END > DB02702 > XV638 > C41H38N6O5S2 > 758.9076 > 758.2345 > 3-[[(4R,5S,6S,7R)-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-3-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl]-1,3-diazepan-1-yl]methyl]-N-(1,3-thiazol-2-yl)benzamide > InChI=1/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1/f/h44-45H > C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC=CC(=C3)C(=O)NC4=NC=CS4)CC5=CC=CC(=C5)C(=O)NC6=NC=CS6)CC7=CC=CC=C7)O)O > C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC(=C3)C(=O)NC4=NC=CS4)CC5=CC=CC(=C5)C(=O)NC6=NC=CS6)CC7=CC=CC=C7)O)O $$$$ SDF file of DB02704 (2r,3r,4r,5r)-3,4-Dihydroxy-N,N'-Bis[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]-2,5-Bis(2-Phenylethyl)Hexanediamide 48 53 0 0 0 0 999 V2000 1.7766 3.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 3.8552 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4667 4.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 4.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 4.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 4.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 3.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 3.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 3.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 3.1877 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7217 2.4031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 1.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 1.0054 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2315 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 1.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 1.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 0.3923 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9344 0.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -0.3923 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9344 -0.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -1.0054 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2315 -0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -1.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 -1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6525 -0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 -1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 -1.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 -1.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -2.4031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -3.1877 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9516 -3.8552 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7766 -3.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -4.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -4.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -4.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -4.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -3.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -3.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -3.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 27 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 39 48 1 0 0 0 0 43 48 4 0 0 0 0 M END > DB02704 > (2r,3r,4r,5r)-3,4-Dihydroxy-N,N'-Bis[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]-2,5-Bis(2-Phenylethyl)Hexanediamide > C40H44N2O6 > 648.7872 > 648.3199 > (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide > InChI=1/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33-,34-,35+,36+,37-,38-/m1/s1/f/h41-42H > C1C(C(C2=CC=CC=C21)NC(=O)C(CCC3=CC=CC=C3)C(C(C(CCC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O)O)O > C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@H](CCC3=CC=CC=C3)[C@H]([C@@H]([C@@H](CCC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O)O)O $$$$ SDF file of DB02705 6-[N-(1-Isopropyl-1,2,3,4-Tetrahydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine 29 32 0 0 0 0 999 V2000 2.4883 -0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -0.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 -0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 0.3983 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9173 0.8108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 2.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 2.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 0.3983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 1.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -0.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 -0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 -1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 -2.9017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6564 -1.6642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 4 0 0 0 0 15 24 4 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 11 28 4 0 0 0 0 28 29 4 0 0 0 0 4 29 1 0 0 0 0 8 29 4 0 0 0 0 M END > DB02705 > 6-[N-(1-Isopropyl-1,2,3,4-Tetrahydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine > C24H26N4O > 386.4894 > 386.2107 > 6-carbamimidoyl-N-[(1S)-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide > InChI=1/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/t22-/m0/s1/f/h25,28H,26H2/b25-23- > CC(C)C1C2=C(CCN1)C=CC(=C2)NC(=O)C3=CC4=C(C=C3)C=C(C=C4)C(=N)N > CC(C)[C@H]1C2=C(CCN1)C=CC(=C2)NC(=O)C3=CC4=C(C=C3)C=C(C=C4)C(=N)N $$$$ SDF file of DB02706 Mercaptocarboxylate Inhibitor 29 31 0 0 0 0 999 V2000 -1.9915 0.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 1.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 0.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 -0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 -0.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 -1.0319 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7265 -0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 -1.4735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -1.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 -2.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 -3.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -3.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -4.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 -4.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 -4.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 -3.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 1.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 2.0184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 2.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 3.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 2.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 2.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 2.0996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 2.8533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 3.4053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 3.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 2.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 4 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 23 27 4 0 0 0 0 21 28 4 0 0 0 0 28 29 4 0 0 0 0 19 29 4 0 0 0 0 M END > DB02706 > Mercaptocarboxylate Inhibitor > C19H19N5O3S2 > 429.5159 > 429.0929 > 2-[(2S)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino-2-[5-(tetrazol-1-ylmethyl)thiophen-2-yl]acetic acid > InChI=1/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/b21-17-/t14-/m1/s1/f/h26H > C1=CC=C(C=C1)CCC(CS)C(=O)N=C(C2=CC=C(S2)CN3C=NN=N3)C(=O)O > C1=CC=C(C=C1)CC[C@H](CS)C(=O)N=C(C2=CC=C(S2)CN3C=NN=N3)C(=O)O $$$$ SDF file of DB02707 Pentyl Trihydrogen Diphosphate 14 13 0 0 0 0 999 V2000 3.4680 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 -0.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 -0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 -0.7706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 -0.5155 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.9803 -1.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 0.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 -0.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 0.5466 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 0.3751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 0.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 1.3535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > DB02707 > Pentyl Trihydrogen Diphosphate > C5H14O7P2 > 248.108 > 248.0215 > pentyl phosphono hydrogen phosphate > InChI=1/C5H14O7P2/c1-2-3-4-5-11-14(9,10)12-13(6,7)8/h2-5H2,1H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H > CCCCCOP(=O)(O)OP(=O)(O)O > CCCCCOP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB02709 Resveratrol 17 18 0 0 0 0 999 V2000 -0.3782 -3.6154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -2.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -2.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -2.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 2.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 2.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 2.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 10 17 4 0 0 0 0 M END > DB02709 > Resveratrol > C14H12O3 > 228.2433 > 228.0786 > 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol > InChI=1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ > C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O > C1=CC(=CC=C1\C=C\C2=CC(=CC(=C2)O)O)O $$$$ SDF file of DB02710 2,3,-Dihydroxybenzoylserine 17 17 0 0 0 0 999 V2000 -0.1681 -2.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 -1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 -1.3346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5464 -0.5096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 -0.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 2.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 2.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 0.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 -1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 -1.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 -2.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 7 13 4 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB02710 > 2,3,-Dihydroxybenzoylserine > C10H11NO6 > 241.1974 > 241.0586 > (2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid > InChI=1/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1/f/h11,16H > C1=CC(=C(C(=C1)O)O)C(=O)NC(CO)C(=O)O > C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)O $$$$ SDF file of DB02711 4-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate 30 31 0 0 0 0 999 V2000 -1.0716 -4.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -4.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 -3.4437 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5815 -3.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 -2.8306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5845 -3.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4774 -2.0459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2844 -1.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 0.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 0.6866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 1.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 2.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 2.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 3.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 3.5551 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 4.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 2.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 3.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 -0.8058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 -0.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 0.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 1.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 13 23 1 0 0 0 0 23 24 2 0 0 0 0 10 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > DB02711 > 4-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate > C14H23N4O11P > 454.3264 > 454.1101 > 4-[2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]butyl dihydrogen phosphate > InChI=1/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8+,10+/m0/s1/f/h15-16,26-27H > C(CCOP(=O)(O)O)CN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O > C(CCOP(=O)(O)O)CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@H]([C@@H](CO)O)O)O $$$$ SDF file of DB02712 Sorbinil 26 28 0 1 0 0 0 0 0999 V2000 2.0000 0.1324 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -1.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 -2.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3391 -0.4312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -1.3822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.1566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3962 0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 -1.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 2.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 0.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 -0.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 1.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 2.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 -1.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 2.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 1.9895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 4 13 2 0 0 0 0 7 5 1 6 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 M END > DB02712 > Sorbinil > C11H9FN2O3 > 236.1992 > 236.0597 > (4S)-6-fluorospiro[chroman-4,5'-imidazolidine]-2',4'-dione > InChI=1/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1/f/h13-14H > C1COC2=C(C13C(=O)NC(=O)N3)C=C(C=C2)F > C1COC2=C([C@]13C(=O)NC(=O)N3)C=C(C=C2)F $$$$ SDF file of DB02713 Acetylamino-Acetic Acid 8 7 0 0 0 0 999 V2000 0.9463 1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -0.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB02713 > Acetylamino-Acetic Acid > C4H7NO3 > 117.1033 > 117.0426 > 2-acetamidoacetic acid > InChI=1/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/f/h5,7H > CC(=O)NCC(=O)O > CC(=O)NCC(=O)O $$$$ SDF file of DB02714 3'-Uridinemonophosphate 21 22 0 0 0 0 999 V2000 -0.1335 -2.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 -2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 -1.3440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3540 -1.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -0.2640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4306 -0.0091 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6856 0.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 -0.6765 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7405 -0.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 0.0380 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 -0.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 0.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 0.2209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 1.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 1.5263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 1.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 1.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB02714 > 3'-Uridinemonophosphate > C9H13N2O9P > 324.1813 > 324.0359 > [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate > InChI=1/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O)(O)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O $$$$ SDF file of DB02715 Compound 18 33 37 0 0 0 0 999 V2000 2.9174 2.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 1.6907 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2029 1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 1.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 1.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 0.0407 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0839 0.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2274 0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2274 -0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9418 -1.1968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 -0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 -1.1968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -0.7843 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6550 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -2.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -2.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -1.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 1.2782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 0.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 1.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 22 28 4 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 33 1 0 0 0 0 M END > DB02715 > Compound 18 > C18H24I3N3O8 > 791.1119 > 790.8697 > 3-acetamido-5-(acetyl-methylamino)-2,4,6-triiodo-N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]benzamide > InChI=1/C18H24I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h8-9,16-17,25-26,29-31H,4-5H2,1-3H3,(H,22,27)(H,23,32)/t8-,9+,16+,17+/m0/s1/f/h22-23H > CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)C(C(C(CO)O)O)O)I)N(C)C(=O)C)I > CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)I)N(C)C(=O)C)I $$$$ SDF file of DB02716 7-Methyl-Guanosine-5'-Triphosphate 33 35 0 0 0 0 999 V2000 -1.1561 -3.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -2.2918 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9261 -1.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 -0.1723 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3714 0.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 0.9076 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2960 1.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 1.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 1.5419 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.2322 2.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 0.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 2.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 1.6913 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.4738 2.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 0.9376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 1.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 0.5352 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 0.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 0.4490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 -0.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 1.1625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4110 1.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 0.4951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4660 0.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 -0.7994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 -0.7994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 -2.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 -2.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 -3.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 -2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 4 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 2 33 4 0 0 0 0 26 33 4 0 0 0 0 M CHG 1 2 1 M END > DB02716 > 7-Methyl-Guanosine-5'-Triphosphate > C11H19N5O14P3+ > 538.2149 > 538.0141 > [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate > InChI=1/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1/fC11H19N5O14P3/h13,20-21,23,25H,12H2/q+1 > CN1C=[N+](C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O > CN1C=[N+](C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O $$$$ SDF file of DB02717 Cellotetraose 46 49 0 0 0 0 999 V2000 -1.7410 -0.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 0.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 1.1160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7410 1.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 2.3535 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0265 2.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 2.3535 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3120 1.5285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0265 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 1.1160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4024 0.2910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 1.5285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1169 2.3535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 2.7660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4024 3.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 4.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 0.2910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1169 -0.1215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7044 0.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 -0.9465 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4024 -1.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 -1.3590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5459 -0.9465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 -0.1215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2603 0.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 -0.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 -2.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 -2.5965 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4024 -2.1840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8149 -1.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 -2.5965 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0265 -2.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 -3.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 -4.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 -3.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 -3.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 -3.4215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8314 -3.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 -4.6590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 2.7660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4554 3.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 2.3535 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8844 2.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 1.5285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8844 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 29 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 5 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 3 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > DB02717 > Cellotetraose > C24H42O21 > 666.5777 > 666.2219 > (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22+,23+,24+/m1/s1 > C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O $$$$ SDF file of DB02718 5-Formyl-6-Hydrofolic Acid 34 36 0 0 0 0 999 V2000 5.4216 -2.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -1.2618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -0.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -2.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -2.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -1.2618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1347 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 -1.2618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 -0.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 1.2132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 1.6257 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1521 2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 2.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 3.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 4.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 4.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 0.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 1.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -0.8493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 0.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 11 32 1 0 0 0 0 6 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 M END > DB02718 > 5-Formyl-6-Hydrofolic Acid > C20H21N7O7 > 471.4234 > 471.1502 > (2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-1,6-dihydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid > InChI=1/C20H21N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8-9,12-13,22H,5-7H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m0/s1/f/h24-25,29,33H,21H2 > C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2C=NC3=C(N2C=O)C(=O)N=C(N3)N > C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2C=NC3=C(N2C=O)C(=O)N=C(N3)N $$$$ SDF file of DB02719 C-(1-Hydrogyl-Beta-D-Glucopyranosyl) Formamide 15 15 0 0 0 0 999 V2000 -0.4132 -1.9282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1474 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 -1.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 -0.5348 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3402 -1.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6181 -0.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6181 0.7027 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3325 1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 0.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 1.1152 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0964 1.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 0.7027 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5253 1.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -0.1223 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5253 -0.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > DB02719 > C-(1-Hydrogyl-Beta-D-Glucopyranosyl) Formamide > C7H13NO7 > 223.1806 > 223.0692 > (2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide > InChI=1/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/t2-,3-,4+,5-,7-/m1/s1/f/h8H2 > C(C1C(C(C(C(O1)(C(=O)N)O)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@](O1)(C(=O)N)O)O)O)O)O $$$$ SDF file of DB02720 Alpha-D-Glucopyranosyl-2-Carboxylic Acid Amide 14 14 0 0 0 0 999 V2000 -0.7655 -1.8562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -0.6188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6634 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 0.6187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3779 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 1.0313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0510 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 0.6188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4800 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -0.2062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4800 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > DB02720 > Alpha-D-Glucopyranosyl-2-Carboxylic Acid Amide > C7H13NO6 > 207.1812 > 207.0743 > (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide > InChI=1/C7H13NO6/c8-7(13)6-5(12)4(11)3(10)2(1-9)14-6/h2-6,9-12H,1H2,(H2,8,13)/t2-,3-,4+,5-,6+/m1/s1/f/h8H2 > C(C1C(C(C(C(O1)C(=O)N)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C(=O)N)O)O)O)O $$$$ SDF file of DB02721 4-Iodopyrazole 6 6 0 0 0 0 999 V2000 -1.2723 -0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 M END > DB02721 > 4-Iodopyrazole > C3H3IN2 > 193.9738 > 193.9341 > 4-iodo-1H-pyrazole > InChI=1/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)/f/h5H > C1=C(C=NN1)I > C1=C(C=NN1)I $$$$ SDF file of DB02722 4-O-Methyl-Beta-D-Glucuronic Acid 14 14 0 0 0 0 999 V2000 -0.5103 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -0.4714 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9186 -0.0589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6331 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 0.7661 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6331 1.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 1.1786 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2041 2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -0.0589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2248 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB02722 > 4-O-Methyl-Beta-D-Glucuronic Acid > C7H12O7 > 208.166 > 208.0583 > (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylic acid > InChI=1/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7-/m1/s1/f/h10H > COC1C(C(C(OC1C(=O)O)O)O)O > CO[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)O)O)O)O $$$$ SDF file of DB02723 4-Oxo-2-Phenylmethanesulfonyl-Octahydro-Pyrrolo[1,2-a]Pyrazine-6-Carboxylic Acid [1-(N-Hydroxycarbamimidoyl)-Piperidin-4-Ylmethyl]-Amide 34 37 0 0 0 0 999 V2000 4.9180 -3.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6631 -2.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 -1.9878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0221 -2.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 -2.4294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 -1.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2422 -2.0863 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4971 -2.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -3.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 -1.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -1.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 -0.1740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6033 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 0.9059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3807 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 0.9059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 -1.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 0.0809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 1.3184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 0.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 15 24 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 29 34 4 0 0 0 0 M END > DB02723 > 4-Oxo-2-Phenylmethanesulfonyl-Octahydro-Pyrrolo[1,2-a]Pyrazine-6-Carboxylic Acid [1-(N-Hydroxycarbamimidoyl)-Piperidin-4-Ylmethyl]-Amide > C22H32N6O5S > 492.5917 > 492.2155 > (6S,8aS)-N-[[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]methyl]-4-oxo-2-(phenylmethylsulfonyl)-1,3,6,7,8,8a-hexahydropyrrolo[5,1-f]pyrazine-6-carboxamide > InChI=1/C22H32N6O5S/c23-22(25-31)26-10-8-16(9-11-26)12-24-21(30)19-7-6-18-13-27(14-20(29)28(18)19)34(32,33)15-17-4-2-1-3-5-17/h1-5,16,18-19,31H,6-15H2,(H2,23,25)(H,24,30)/t18-,19-/m0/s1/f/h24H,23H2/b25-22- > C1CC(N2C1CN(CC2=O)S(=O)(=O)CC3=CC=CC=C3)C(=O)NCC4CCN(CC4)C(=NO)N > C1C[C@H](N2[C@@H]1CN(CC2=O)S(=O)(=O)CC3=CC=CC=C3)C(=O)NCC4CCN(CC4)/C(=N/O)/N $$$$ SDF file of DB02724 Delta-2-Albomycin A1 69 75 0 0 0 0 999 V2000 -5.2209 -2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7782 -2.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5240 -1.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7100 -1.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0761 -0.7760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8830 -0.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1373 -1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5848 -2.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8337 -3.1348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6421 -3.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1932 -2.6865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8959 -4.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8889 0.0340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.1017 0.2722 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 1.0968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.8525 1.3708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.0795 2.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3549 0.7153 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.1774 0.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3814 1.5575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4478 2.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 1.2495 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8918 1.7079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 0.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 1.8535 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6071 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 3.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 1.6181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3088 2.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 1.7268 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9728 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1255 0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6414 -0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 -1.0694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -0.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 -0.9580 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -0.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -1.0733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1633 -1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 -1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 -1.4314 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5017 -2.2842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3088 -0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 -1.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 1.2337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 2.3128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6674 2.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 2.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8966 1.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9759 0.5202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 -0.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 0.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1420 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 2.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 2.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 2.4517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 -1.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 -1.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -0.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 -1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5553 -0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8091 -0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0095 -0.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 38 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 38 56 1 0 0 0 0 55 57 1 0 0 0 0 49 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 32 60 1 0 0 0 0 40 61 1 0 0 0 0 61 62 2 0 0 0 0 38 62 1 0 0 0 0 61 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 36 65 1 0 0 0 0 65 66 1 0 0 0 0 22 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 M END > DB02724 > Delta-2-Albomycin A1 > C37H60FeN12O18S > 1048.8519 > 1048.3219 > (2R,3R)-2-[[(2S)-2-[[(2S)-5-(acetyl-hydroxyamino)-2-[[(2R)-5-(acetyl-hydroxyamino)-2-[[5-(acetyl-hydroxyamino)-2-aminopentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(2R,3S,4S,5R)-5-[(4Z)-4-carbamoylimino-3-methyl-2-oxopyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid; iron > InChI=1/C37H60N12O18S.Fe/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64;/h11,15,20-23,25-29,34,50,54-56,65-67H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62);/b43-24+;/t20?,21-,22+,23+,25-,26-,27+,28+,29-,34-;/m1./s1/f/h40-42,44,61H,39H2; > CC(=O)N(CCCC(C(=O)NC(CCCN(C(=O)C)O)C(=O)NC(CCCN(C(=O)C)O)C(=O)NC(CO)C(=O)NC(C(C1C(C(C(S1)N2C=CC(=NC(=O)N)N(C2=O)C)O)O)O)C(=O)O)N)O.[Fe] > CC(=O)N(CCCC(C(=O)N[C@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H]([C@@H]1[C@H]([C@@H]([C@@H](S1)N2C=C/C(=N/C(=O)N)/N(C2=O)C)O)O)O)C(=O)O)N)O.[Fe] $$$$ SDF file of DB02725 2-Amino-4-(4-Amino-Cyclohexa-2,5-Dienyl)-Butyric Acid 14 14 0 0 0 0 999 V2000 -0.4593 -1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -1.5616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2552 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 0.5009 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2552 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 2.1509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4593 2.9759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 -1.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -2.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB02725 > 2-Amino-4-(4-Amino-Cyclohexa-2,5-Dienyl)-Butyric Acid > C10H16N2O2 > 196.2462 > 196.1212 > (2S)-2-amino-4-(4-amino-1-cyclohexa-2,5-dienyl)butanoic acid > InChI=1/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/t7?,8?,9-/m0/s1/f/h13H > C1=CC(C=CC1CCC(C(=O)O)N)N > C1=CC(C=CC1CC[C@@H](C(=O)O)N)N $$$$ SDF file of DB02726 2-Phosphoglycolic Acid 9 8 0 0 0 0 999 V2000 1.3038 0.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 -0.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -0.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 0.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 -0.0728 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 -0.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 0.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 -0.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 M END > DB02726 > 2-Phosphoglycolic Acid > C2H5O6P > 156.0313 > 155.9824 > 2-phosphonooxyacetic acid > InChI=1/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/f/h3,5-6H > C(C(=O)O)OP(=O)(O)O > C(C(=O)O)OP(=O)(O)O $$$$ SDF file of DB02727 N-Butyl-N'-Hydroxyguanidine 9 8 0 0 0 0 999 V2000 2.6372 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 -0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 0.3393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0248 -0.8353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 0.4568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 0.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > DB02727 > N-Butyl-N'-Hydroxyguanidine > C5H13N3O > 131.1762 > 131.1059 > 2-butyl-1-hydroxyguanidine > InChI=1/C5H13N3O/c1-2-3-4-7-5(6)8-9/h9H,2-4H2,1H3,(H3,6,7,8)/f/h8H,6H2/b7-5+ > CCCCN=C(N)NO > CCCCN=C(N)NO $$$$ SDF file of DB02728 7-Hydroxy-2-Oxo-Chromene-3-Carboxylic Acid Ethyl Ester 17 18 0 0 0 0 999 V2000 2.1014 2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 1.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 0.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 -1.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -1.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 -1.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 8 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > DB02728 > 7-Hydroxy-2-Oxo-Chromene-3-Carboxylic Acid Ethyl Ester > C12H10O5 > 234.2048 > 234.0528 > ethyl 7-hydroxy-2-oxochromene-3-carboxylate > InChI=1/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3 > CCOC(=O)C1=CC2=C(C=C(C=C2)O)OC1=O > CCOC(=O)C1=CC2=C(C=C(C=C2)O)OC1=O $$$$ SDF file of DB02729 SD146 62 70 0 0 0 0 999 V2000 3.1343 1.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 1.6056 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7459 2.1199 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9295 2.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 1.9364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4272 2.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 3.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 3.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 4.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 4.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 4.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 1.1931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6538 1.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6538 3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4788 3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4788 1.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 2.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 3.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 1.9075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 1.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4388 2.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 2.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9378 2.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6523 2.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6523 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9378 1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4388 1.2401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 -0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 0.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9295 -0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 -0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -1.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 -2.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 -3.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -3.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -3.8302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -4.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1232 -5.2558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5463 -5.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -6.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -7.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6686 -7.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 -6.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 -5.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4246 -4.9588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 0.7806 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1343 0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 -0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 -0.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 -2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 -1.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9392 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 31 32 4 0 0 0 0 24 32 4 0 0 0 0 13 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 37 42 4 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 48 53 4 0 0 0 0 53 54 4 0 0 0 0 46 54 4 0 0 0 0 35 55 1 0 0 0 0 2 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 4 0 0 0 0 57 62 4 0 0 0 0 M END > DB02729 > SD146 > C49H44N8O5 > 824.9243 > 824.3435 > N-(1H-benzimidazol-2-yl)-3-[[(4R,5S,6S,7R)-3-[[3-(1H-benzimidazol-2-ylcarbamoyl)phenyl]methyl]-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1,3-diazepan-1-yl]methyl]benzamide > InChI=1/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1/f/h50,52,54-55H > C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC=CC(=C3)C(=O)NC4=NC5=CC=CC=C5N4)CC6=CC=CC(=C6)C(=O)NC7=NC8=CC=CC=C8N7)CC9=CC=CC=C9)O)O > C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC(=C3)C(=O)NC4=NC5=CC=CC=C5N4)CC6=CC=CC(=C6)C(=O)NC7=NC8=CC=CC=C8N7)CC9=CC=CC=C9)O)O $$$$ SDF file of DB02730 4-Methylthio-Alpha-D-Mannose 13 13 0 0 0 0 999 V2000 -0.7145 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5712 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.1587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0788 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6663 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 1.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 -0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB02730 > 4-Methylthio-Alpha-D-Mannose > C7H14O5S > 210.2481 > 210.0562 > (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methylsulfanyloxane-2,3,4-triol > InChI=1/C7H14O5S/c1-13-6-3(2-8)12-7(11)5(10)4(6)9/h3-11H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1 > CSC1C(OC(C(C1O)O)O)CO > CS[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)CO $$$$ SDF file of DB02731 Thimerosal 13 13 0 0 0 0 999 V2000 1.5938 -2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -1.0788 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -0.6663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB02731 > Thimerosal > C9H10HgO2S > 382.8295 > 384.0108 > (2-carboxyphenyl)sulfanyl-ethylmercury > InChI=1/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1/fC7H5O2S.C2H5.Hg/h10h,8H;;/q-1;;m/rC9H10HgO2S/c1-2-10-13-8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)/f/h11H > CC[Hg]SC1=CC=CC=C1C(=O)O > CC[Hg]SC1=CC=CC=C1C(=O)O $$$$ SDF file of DB02732 Nicotinamide Adenine Dinucleotide Acetone Adduct 48 52 0 0 0 0 999 V2000 3.5379 2.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 2.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 3.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -0.4231 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3629 -0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6004 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0129 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0129 -0.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -1.1376 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3049 -1.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 -2.0308 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3797 -2.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 -1.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 -2.2170 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.2942 -2.9707 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3769 -1.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 -2.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 -2.0676 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.9474 -2.7351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 -1.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 -1.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 -0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 -0.2773 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7111 0.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 0.8026 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9807 0.1352 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.8057 0.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 -0.5322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7507 -1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 1.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 2.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 2.9221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5353 2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2498 3.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2498 3.9047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9643 2.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9643 1.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2498 1.4297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5353 1.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -2.4433 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9341 -3.2638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -1.8913 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2679 -2.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 30 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 1 0 0 0 0 39 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 35 44 4 0 0 0 0 38 44 4 0 0 0 0 16 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 14 47 1 0 0 0 0 47 48 1 0 0 0 0 M CHG 2 8 1 20 -1 M END > DB02732 > Nicotinamide Adenine Dinucleotide Acetone Adduct > C24H31N7O15P2 > 719.4884 > 719.1353 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-oxopropyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate > InChI=1/C24H31N7O15P2/c1-10(32)4-11-2-3-30(5-12(11)21(26)37)23-18(35)16(33)13(44-23)6-42-47(38,39)46-48(40,41)43-7-14-17(34)19(36)24(45-14)31-9-29-15-20(25)27-8-28-22(15)31/h2-3,5,8-9,13-14,16-19,23-24,33-36H,4,6-7H2,1H3,(H5-,25,26,27,28,37,38,39,40,41)/t13-,14-,16-,17-,18-,19-,23-,24-/m1/s1/f/h40H,25-26H2 > CC(=O)CC1=C(C=[N+](C=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N > CC(=O)CC1=C(C=[N+](C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N $$$$ SDF file of DB02733 Purvalanol 30 32 0 0 0 0 999 V2000 1.9694 -2.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 -1.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -1.1761 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2550 -0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 0.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 -1.5886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -0.3511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 0.8864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 2.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 2.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 3.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 2.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 2.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 3.3614 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 2.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -0.0962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8725 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -1.4311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 -2.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 -2.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 -2.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 -1.5886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 15 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 12 21 4 0 0 0 0 10 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 4 0 0 0 0 22 29 4 0 0 0 0 29 30 4 0 0 0 0 8 30 4 0 0 0 0 M END > DB02733 > Purvalanol > C20H25ClN6O3 > 432.9039 > 432.1677 > 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid > InChI=1/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1/f/h23-24,29H > CC(C)C(CO)NC1=NC2=C(C(=N1)NC3=CC(=C(C=C3)C(=O)O)Cl)N=CN2C(C)C > CC(C)[C@H](CO)NC1=NC2=C(C(=N1)NC3=CC(=C(C=C3)C(=O)O)Cl)N=CN2C(C)C $$$$ SDF file of DB02734 4-Deoxy-D-Mannuronic Acid 12 12 0 0 0 0 999 V2000 -0.1786 -1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5359 -0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6076 0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6076 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB02734 > 4-Deoxy-D-Mannuronic Acid > C6H8O6 > 176.1241 > 176.0321 > (4S,5S,6R)-4,5,6-trihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid > InChI=1/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4-,6+/m0/s1/f/h9H > C1=C(OC(C(C1O)O)O)C(=O)O > C1=C(O[C@H]([C@H]([C@H]1O)O)O)C(=O)O $$$$ SDF file of DB02735 2-Amino-3-Oxo-4-Sulfo-Butyric Acid 12 11 0 0 0 0 999 V2000 0.9874 1.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4552 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 -1.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 -0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 -0.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 0.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 0.2250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 -0.5545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 1.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 -0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 M END > DB02735 > 2-Amino-3-Oxo-4-Sulfo-Butyric Acid > 2-amino-3-oxo-3-(sulfooxy)propanoic acid $$$$ SDF file of DB02736 Acetamide 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > DB02736 > Acetamide > C2H5NO > 59.0672 > 59.0371 > acetamide > InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2 > CC(=O)N > CC(=O)N $$$$ SDF file of DB02737 Oxalate Ion 6 5 0 0 0 0 999 V2000 0.8250 0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M CHG 2 1 -1 5 -1 M END > DB02737 > Oxalate Ion > C2H2O4 > 90.0349 > 89.9953 > oxalic acid > InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/f/h3,5H > C(=O)(C(=O)O)O > C(=O)(C(=O)O)O $$$$ SDF file of DB02738 Adenosine-5'-Pentaphosphate 57 59 0 1 0 0 0 0 0999 V2000 8.4752 2.0939 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 2.2720 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 11.9209 2.4500 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 13.6438 2.6281 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 15.3667 2.8062 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 0.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.6803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 1.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 2.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 1.8637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 3.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 1.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7309 3.0364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5073 1.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3345 3.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 2.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0521 3.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2355 1.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9530 1.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1767 3.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7803 3.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.5379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4025 0.8321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 1.6401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 0.0221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9423 1.3295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 1.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 0.2802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.7332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2541 1.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6885 4.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6999 1.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7426 3.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 2 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 2 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 2 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 2 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 2 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 30 7 1 6 0 0 0 7 46 1 0 0 0 0 31 8 1 6 0 0 0 8 47 1 0 0 0 0 9 34 1 0 0 0 0 11 52 1 0 0 0 0 14 53 1 0 0 0 0 17 54 1 0 0 0 0 20 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 32 25 1 1 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 36 2 0 0 0 0 26 37 1 0 0 0 0 27 35 2 0 0 0 0 27 39 1 0 0 0 0 28 38 1 0 0 0 0 28 39 2 0 0 0 0 29 38 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 40 1 0 0 0 0 31 33 1 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 33 34 1 1 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 34 45 1 0 0 0 0 35 37 1 0 0 0 0 36 48 1 0 0 0 0 37 38 2 0 0 0 0 39 49 1 0 0 0 0 M END > DB02738 > Adenosine-5'-Pentaphosphate > C10H18N5O19P5 > 667.1408 > 666.9284 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-(hydroxy-phosphonooxyphosphoryl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate > InChI=1/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21,23,25,27H,11H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O $$$$ SDF file of DB02739 O-Phosphoglycolohydroxamate 10 9 0 0 0 0 999 V2000 2.3542 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -0.5131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 0.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 0.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 0.0270 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 -0.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > DB02739 > O-Phosphoglycolohydroxamate > C2H6NO6P > 171.0459 > 170.9933 > [2-(hydroxyamino)-2-oxoethyl] dihydrogen phosphate > InChI=1/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/f/h3,6-7H > C(C(=O)NO)OP(=O)(O)O > C(C(=O)NO)OP(=O)(O)O $$$$ SDF file of DB02740 3-Indolebutyric Acid 15 16 0 0 0 0 999 V2000 2.5890 -1.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 -1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -2.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -1.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -0.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0868 0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 0.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0868 1.5604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 1.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 1.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 7 15 4 0 0 0 0 10 15 4 0 0 0 0 M END > DB02740 > 3-Indolebutyric Acid > C12H13NO2 > 203.2371 > 203.0946 > 4-(1H-indol-3-yl)butanoic acid > InChI=1/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/f/h14H > C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O > C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O $$$$ SDF file of DB02741 CD564 55 58 0 0 0 0 0 0 0999 V2000 6.3923 -2.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5321 0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6661 2.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8880 -1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8960 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8001 0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7961 -0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6661 1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -2.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -1.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -2.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -2.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -2.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.5782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 2.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 2.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 2.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 1.5782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 1.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 -1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7322 0.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1383 1.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8785 -1.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8912 1.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3306 -0.8538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0691 0.8119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 29 1 0 0 0 0 2 55 1 0 0 0 0 3 29 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 2 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 54 1 0 0 0 0 M END > DB02741 > CD564 > C26H26O3 > 386.4828 > 386.1882 > 6-(5,5,8,8-tetramethyl6,7-dihydronaphthalene-2-carbonyl)naphthalene-2-carboxylic acid > InChI=1/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)/f/h28H > CC1(CCC(C2=C1C=CC(=C2)C(=O)C3=CC4=C(C=C3)C=C(C=C4)C(=O)O)(C)C)C > CC1(CCC(C2=C1C=CC(=C2)C(=O)C3=CC4=C(C=C3)C=C(C=C4)C(=O)O)(C)C)C $$$$ SDF file of DB02742 Kifunensine 16 17 0 0 0 0 999 V2000 -0.2519 -1.8428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 -1.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 -0.6053 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1771 -0.1928 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8916 -0.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 0.6322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8916 1.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 1.0447 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4626 1.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 0.6322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0365 0.8871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 0.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -1.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 -0.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 3 16 1 0 0 0 0 10 16 1 0 0 0 0 M END > DB02742 > Kifunensine > C8H12N2O6 > 232.1907 > 232.0695 > (5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione > InChI=1/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1/f/h9H > C(C1C(C(C(C2N1C(=O)C(=O)N2)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H]2N1C(=O)C(=O)N2)O)O)O)O $$$$ SDF file of DB02743 Beta-1,4-Galactobioside 23 24 0 0 0 0 999 V2000 -0.6523 -2.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -0.7891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6523 -0.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0621 0.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7766 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0621 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -0.7891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4911 -1.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9200 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 0.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4911 1.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3668 1.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7958 0.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7958 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB02743 > Beta-1,4-Galactobioside > C12H22O11 > 342.2965 > 342.1162 > (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol > InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11-,12+/m1/s1 > C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O > C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O $$$$ SDF file of DB02744 RPR131247 30 33 0 0 0 0 999 V2000 4.3509 2.2283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 2.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 3.5337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 2.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 2.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 1.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6688 1.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 0.0656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -0.8276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1545 -1.5421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 -1.5421 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 -2.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 -0.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 -1.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 -0.8746 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 -1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 -1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 -1.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -2.3671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 -1.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 -2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 -0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 -1.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 4 0 0 0 0 19 27 4 0 0 0 0 14 28 1 0 0 0 0 11 28 1 0 0 0 0 28 29 2 0 0 0 0 9 30 4 0 0 0 0 4 30 4 0 0 0 0 M END > DB02744 > RPR131247 > C19H19N5O4S2 > 445.5153 > 445.0878 > N-[(3S)-1-[[3-(diaminomethylidene)-6-oxo-1-cyclohexa-1,4-dienyl]methyl]-2-oxopyrrolidin-3-yl]thieno[4,5-b]pyridine-2-sulfonamide > InChI=1/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23H,5,7,10,20-21H2/t13-/m0/s1 > C1CN(C(=O)C1NS(=O)(=O)C2=CC3=C(S2)C=CC=N3)CC4=CC(=C(N)N)C=CC4=O > C1CN(C(=O)[C@H]1NS(=O)(=O)C2=CC3=C(S2)C=CC=N3)CC4=CC(=C(N)N)C=CC4=O $$$$ SDF file of DB02745 Uridine 17 18 0 0 0 0 999 V2000 -0.6644 -2.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 -2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 -1.2930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1769 -1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -0.2131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9615 0.0419 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2164 0.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4464 -0.6256 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2714 -0.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4906 0.2719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 -0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 1.5773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 1.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > DB02745 > Uridine > C9H12N2O6 > 244.2014 > 244.0695 > 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione > InChI=1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1/f/h10H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O $$$$ SDF file of DB02746 Phthalic Acid 12 12 0 0 0 0 999 V2000 -0.2977 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB02746 > Phthalic Acid > C8H6O4 > 166.1308 > 166.0266 > phthalic acid > InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H > C1=CC=C(C(=C1)C(=O)O)C(=O)O > C1=CC=C(C(=C1)C(=O)O)C(=O)O $$$$ SDF file of DB02747 N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)Glycyl-L-Arginine-N-Phenylamide 35 36 0 0 0 0 999 V2000 -2.4088 1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 0.8486 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6943 0.4361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 0.8486 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9798 1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 2.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 3.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 4.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 4.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 4.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 3.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 0.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 0.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -0.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 -0.8014 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1636 -0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 -0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 -0.8014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0215 -0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0215 0.4361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -0.8014 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4491 -1.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -2.0389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 -2.0389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 -2.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 -3.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 -4.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 -4.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 -4.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 -3.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1233 0.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1233 -0.3889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 0.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 16 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 M CHG 1 23 1 M END > DB02747 > N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)Glycyl-L-Arginine-N-Phenylamide > C25H35N6O4+ > 483.5832 > 483.272 > diaminomethylidene-[(4S)-4-[[(2S)-2-[[(2R)-1-hydroxy-1-oxopropan-2-yl]amino]-4-phenylbutanoyl]amino]-5-oxo-5-(phenylamino)pentyl]azanium > InChI=1/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/t17-,20+,21+/m1/s1/fC25H35N6O4/h28,30-31,34H,26-27H2/q+1 > CC(C(=O)O)NC(CCC1=CC=CC=C1)C(=O)NC(CCC[NH+]=C(N)N)C(=O)NC2=CC=CC=C2 > C[C@H](C(=O)O)N[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)NC2=CC=CC=C2 $$$$ SDF file of DB02748 Bis-Tris Buffer 14 13 0 0 0 0 999 V2000 -1.3779 1.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 1.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 -1.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 -0.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > DB02748 > Bis-Tris Buffer > C8H19NO5 > 209.2402 > 209.1263 > 2-(bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)propane-1,3-diol > InChI=1/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2 > C(CO)N(CCO)C(CO)(CO)CO > C(CO)N(CCO)C(CO)(CO)CO $$$$ SDF file of DB02749 Pyromellitic Acid 18 18 0 0 0 0 999 V2000 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > DB02749 > Pyromellitic Acid > C10H6O8 > 254.1498 > 254.0063 > benzene-1,2,4,5-tetracarboxylic acid > InChI=1/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/f/h11,13,15,17H > C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O > C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O $$$$ SDF file of DB02750 S-(Methylmercury)-L-Cysteine 9 8 0 0 0 0 999 V2000 2.3816 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.2292 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.1833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4763 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB02750 > S-(Methylmercury)-L-Cysteine > 2-amino-3-[(methylmercurio)sulfanyl]propanoic acid $$$$ SDF file of DB02751 N-[Amino(Imino)Methyl]Glycine 8 7 0 0 0 0 999 V2000 0.9463 1.1474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -0.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB02751 > N-[Amino(Imino)Methyl]Glycine > C3H7N3O2 > 117.1066 > 117.0538 > 2-(diaminomethylideneamino)acetic acid > InChI=1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/f/h7H,4-5H2 > C(C(=O)O)N=C(N)N > C(C(=O)O)N=C(N)N $$$$ SDF file of DB02752 Tosyl-D-Proline 18 19 0 0 0 0 999 V2000 -0.7025 -3.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 -2.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 -2.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 -1.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -0.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 -0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 -1.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 0.0521 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -0.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 0.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 0.8367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3568 1.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3568 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 2.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0872 1.5041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7378 1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 0.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 2.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > DB02752 > Tosyl-D-Proline > C12H15NO4S > 269.3168 > 269.0722 > (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid > InChI=1/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m1/s1/f/h14H > CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)O > CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@@H]2C(=O)O $$$$ SDF file of DB02753 Selenoinosine 19 21 0 0 0 0 999 V2000 2.6995 -1.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -1.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -1.4616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2784 -0.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -0.3817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0088 -1.0491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8162 -1.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -1.7166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2388 -2.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 0.4029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 1.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 1.7378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 1.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 2.7204 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 1.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 0.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 10 19 4 0 0 0 0 13 19 4 0 0 0 0 M END > DB02753 > Selenoinosine > C10H11N4O4Se > 330.1787 > 330.9946 > 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purine-6-selone > InChI=1/C10H11N4O4Se/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2/t4-,6-,7-,10-/m1/s1 > C1=NC2=C(C(=N1)[Se])N=CN2C3C(C(C(O3)CO)O)O > C1=NC2=C(C(=N1)[Se])N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O $$$$ SDF file of DB02754 9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine 27 29 0 0 0 0 999 V2000 -1.3791 -4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -3.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -2.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -1.2113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 1.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 2.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 1.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 2.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 3.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 0.1236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 -0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 1.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 -0.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 -0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 -1.3688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 -0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 4 0 0 0 0 8 19 4 0 0 0 0 6 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 5 27 4 0 0 0 0 21 27 4 0 0 0 0 M END > DB02754 > 9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine > C19H25N5O3 > 371.4335 > 371.1957 > 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine > InChI=1/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)/f/h20H2 > CCCCN1C(=NC2=C1N=CN=C2N)CC3=CC(=C(C(=C3)OC)OC)OC > CCCCN1C(=NC2=C1N=CN=C2N)CC3=CC(=C(C(=C3)OC)OC)OC $$$$ SDF file of DB02755 1-3 Sugar Ring of Pentamannosyl 6-Phosphate 38 40 0 0 0 0 999 V2000 1.9178 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -3.7125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9178 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 -2.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6323 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -2.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2033 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 -2.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2256 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -1.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4888 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2033 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2256 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6546 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 1.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9401 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 2.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2256 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 2.8875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 2.8875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6546 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 2.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0835 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 1.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0835 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6546 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 -3.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2256 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 22 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 20 33 1 0 0 0 0 33 34 1 0 0 0 0 18 35 1 0 0 0 0 11 35 1 0 0 0 0 35 36 1 0 0 0 0 9 37 1 0 0 0 0 3 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > DB02755 > 1-3 Sugar Ring of Pentamannosyl 6-Phosphate > C18H33O19P > 584.417 > 584.1354 > [(2R,3S,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate > InChI=1/C18H33O19P/c19-1-4-8(22)14(12(26)16(28)33-4)36-18-13(27)15(9(23)5(2-20)34-18)37-17-11(25)10(24)7(21)6(35-17)3-32-38(29,30)31/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1/f/h29-30H > C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)COP(=O)(O)O)O)O)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O)O)O)O $$$$ SDF file of DB02756 1,2,5,6-Tetrahydro-4h-Pyrrolo(3,2,1-Ij)Quinolin-4-One 13 15 0 0 0 0 999 V2000 -0.5809 1.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 -0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 -0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -0.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 0.7063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -0.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 4 0 0 0 0 9 13 4 0 0 0 0 M END > DB02756 > 1,2,5,6-Tetrahydro-4h-Pyrrolo(3,2,1-Ij)Quinolin-4-One > C11H11NO > 173.2111 > 173.0841 > 1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-one > InChI=1/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2 > C1CC(=O)N2CCC3=CC=CC1=C32 > C1CC(=O)N2CCC3=CC=CC1=C32 $$$$ SDF file of DB02757 Pyrazole 5 5 0 0 0 0 999 V2000 -0.2169 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 1 5 4 0 0 0 0 M END > DB02757 > Pyrazole > C3H4N2 > 68.0773 > 68.0374 > 1H-pyrazole > InChI=1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/f/h4H > C1=CNN=C1 > C1=CNN=C1 $$$$ SDF file of DB02758 Indolylpropionic Acid 14 15 0 0 0 0 999 V2000 0.9782 -2.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 -1.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 -1.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 -0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 -0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 0.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 0.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 1.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 6 14 4 0 0 0 0 9 14 4 0 0 0 0 M END > DB02758 > Indolylpropionic Acid > C11H11NO2 > 189.2105 > 189.079 > 3-(1H-indol-3-yl)propanoic acid > InChI=1/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)/f/h13H > C1=CC=C2C(=C1)C(=CN2)CCC(=O)O > C1=CC=C2C(=C1)C(=CN2)CCC(=O)O $$$$ SDF file of DB02759 4-Methylumbelliferyl Chitobiose 41 44 0 0 0 0 999 V2000 2.7359 -0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -0.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 0.6841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 1.0966 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7359 1.9216 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4504 2.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 2.3341 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0214 3.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 1.9216 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5925 2.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 3.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 1.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 0.6841 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0214 -0.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -0.5534 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5925 -0.1409 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5925 0.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 -0.5534 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8365 -0.1409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 1.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 -1.3784 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5925 -1.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -1.3784 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0214 -1.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 -2.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 -1.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 -1.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 -0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 -0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 -0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 -1.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1233 -1.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 -1.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 -1.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -1.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 16 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 33 39 4 0 0 0 0 39 40 4 0 0 0 0 30 40 4 0 0 0 0 34 41 1 0 0 0 0 M END > DB02759 > 4-Methylumbelliferyl Chitobiose > C26H34N2O13 > 582.5538 > 582.2061 > N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > InChI=1/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-,22-,23-,24-,25?,26+/m1/s1/f/h27-28H > CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)O)NC(=O)C > CC1=CC(=O)OC2=C1C=CC(=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)NC(=O)C $$$$ SDF file of DB02760 1,6-Di-O-Phosphono-D-Allitol 20 19 0 0 0 0 999 V2000 0.8983 1.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 0.3704 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7965 0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 0.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 0.2963 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 1.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 -0.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -0.1482 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5133 -0.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 0.1482 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5133 0.9631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 -0.3704 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8983 -1.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 -0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -0.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -0.2963 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5044 -1.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 0.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 M END > DB02760 > 1,6-Di-O-Phosphono-D-Allitol > C6H16O12P2 > 342.1316 > 342.0117 > [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexyl] dihydrogen phosphate > InChI=1/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6+/f/h11-12,14-15H > C(C(C(C(C(COP(=O)(O)O)O)O)O)O)OP(=O)(O)O > C([C@H]([C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB02761 S-Mercaptocysteine 8 7 0 0 0 0 999 V2000 -0.2957 1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 0.1844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5560 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 0.3483 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 0.0205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB02761 > S-Mercaptocysteine > C3H7NO2S2 > 153.2232 > 152.9918 > (2R)-2-amino-3-disulfanylpropanoic acid > InChI=1/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H > C(C(C(=O)O)N)SS > C([C@@H](C(=O)O)N)SS $$$$ SDF file of DB02762 RU79072 17 18 0 0 0 0 999 V2000 1.7154 -0.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -1.3346 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 -1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 -0.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -0.0971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 -0.5096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 6 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 3 0 0 0 0 M END > DB02762 > RU79072 > C10H7N2O4P > 250.1473 > 250.0143 > (2-cyanoquinolin-8-yl) dihydrogen phosphate > InChI=1/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)/f/h13-14H > C1=CC2=C(C(=C1)OP(=O)(O)O)N=C(C=C2)C#N > C1=CC2=C(C(=C1)OP(=O)(O)O)N=C(C=C2)C#N $$$$ SDF file of DB02763 5-Mercapto-2-Nitro-Benzoic Acid 13 13 0 0 0 0 999 V2000 -0.4397 -1.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -1.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 1.4279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -0.2221 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1541 -1.0471 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8686 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 2 11 1 12 -1 M END > DB02763 > 5-Mercapto-2-Nitro-Benzoic Acid > C7H5NO4S > 199.1839 > 198.9939 > 2-nitro-5-sulfanylbenzoic acid > InChI=1/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)/f/h9H > C1=CC(=C(C=C1S)C(=O)O)[N+](=O)[O-] > C1=CC(=C(C=C1S)C(=O)O)[N+](=O)[O-] $$$$ SDF file of DB02764 Hexane 6 5 0 0 0 0 999 V2000 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > DB02764 > Hexane > C6H14 > 86.1754 > 86.1096 > hexane > InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 > CCCCCC > CCCCCC $$$$ SDF file of DB02765 9-Hydroxypropyladenine, R-Isomer 14 15 0 0 0 0 999 V2000 2.0254 -0.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 -1.2776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7284 -2.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 -1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -0.3214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 1.0135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 1.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 0.7585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 -0.4790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 5 14 4 0 0 0 0 8 14 4 0 0 0 0 M END > DB02765 > 9-Hydroxypropyladenine, R-Isomer > C8H11N5O > 193.2058 > 193.0964 > (2R)-1-(6-aminopurin-9-yl)propan-2-ol > InChI=1/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m1/s1/f/h9H2 > CC(CN1C=NC2=C1N=CN=C2N)O > C[C@H](CN1C=NC2=C1N=CN=C2N)O $$$$ SDF file of DB02766 (3r)-3-{[(Benzyloxy)Carbonyl]Amino}-2-Oxo-4-Phenylbutane-1-Diazonium 24 25 0 0 0 0 999 V2000 0.8335 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.2406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.5844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3099 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 2.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 3.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 3.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 2.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 2.2344 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5480 2.6469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -1.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -1.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -2.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -3.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -3.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -4.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -3.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -3.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 3 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 M CHG 1 15 1 M END > DB02766 > (3r)-3-{[(Benzyloxy)Carbonyl]Amino}-2-Oxo-4-Phenylbutane-1-Diazonium > C18H19NO3 > 297.3484 > 297.1365 > phenylmethyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate > InChI=1/C18H19NO3/c1-14(20)17(12-15-8-4-2-5-9-15)19-18(21)22-13-16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,19,21)/t17-/m1/s1/f/h19H > CC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > CC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 $$$$ SDF file of DB02767 3-Hydroxy-Myristic Acid 17 16 0 0 0 0 999 V2000 5.4216 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1347 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 -0.0971 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4376 -0.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 -0.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 0.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB02767 > 3-Hydroxy-Myristic Acid > C14H28O3 > 244.3703 > 244.2038 > (3R)-3-hydroxytetradecanoic acid > InChI=1/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1/f/h16H > CCCCCCCCCCCC(CC(=O)O)O > CCCCCCCCCCC[C@H](CC(=O)O)O $$$$ SDF file of DB02768 Tert-Butyloxycarbonyl Group 7 6 0 0 0 0 999 V2000 -1.3075 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -0.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 0.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > DB02768 > Tert-Butyloxycarbonyl Group > C5H10O2 > 102.1317 > 102.0681 > tert-butyl formate > InChI=1/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3 > CC(C)(C)OC=O > CC(C)(C)OC=O $$$$ SDF file of DB02769 Alpha-L-Arabinofuranose 10 10 0 0 0 0 999 V2000 -1.9545 -0.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 0.1227 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3220 -0.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 -0.7033 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9610 -1.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 0.0708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5815 0.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 0.5813 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1715 1.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB02769 > Alpha-L-Arabinofuranose > C5H10O5 > 150.1299 > 150.0528 > (2R,3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol > InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1 > C(C1C(C(C(O1)O)O)O)O > C([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O $$$$ SDF file of DB02770 7-Alpha-D-Ribofuranosyl-2-Aminopurine-5'-Phosphate 23 25 0 0 0 0 999 V2000 2.4509 -2.5738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 -2.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 -1.3363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 -1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -1.0813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 -1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -2.4162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 -2.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -2.5738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 -0.2967 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2472 0.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 1.0382 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4771 1.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 2.7789 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1999 3.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 2.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 3.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 0.7832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1841 1.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 -0.0418 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1841 -0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB02770 > 7-Alpha-D-Ribofuranosyl-2-Aminopurine-5'-Phosphate > C10H14N5O7P > 347.2212 > 347.0631 > [(2R,3S,4R,5S)-5-(2-aminopurin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H14N5O7P/c11-10-12-1-4-8(14-10)13-3-15(4)9-7(17)6(16)5(22-9)2-21-23(18,19)20/h1,3,5-7,9,16-17H,2H2,(H2,11,12,14)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1/f/h18-19H,11H2 > C1=C2C(=NC(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O > C1=C2C(=NC(=N1)N)N=CN2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB02771 Dodecane 12 11 0 0 0 0 999 V2000 3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB02771 > Dodecane > C12H26 > 170.3348 > 170.2035 > dodecane > InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 > CCCCCCCCCCCC > CCCCCCCCCCCC $$$$ SDF file of DB02772 Sucrose 23 24 0 0 0 0 999 V2000 1.9504 0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 -0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -0.6921 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5099 -0.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 -0.6718 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9189 -0.2493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 0.5757 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3827 -0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -0.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 0.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 1.6556 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5448 2.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 1.8050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 1.9105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1622 2.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 1.2431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2172 1.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 -1.4968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9423 -1.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4865 -1.9193 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4748 -2.7442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 -1.5170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9153 -1.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB02772 > Sucrose > C12H22O11 > 342.2965 > 342.1162 > (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 > C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O $$$$ SDF file of DB02773 (3-Chloro-4-Propoxy-Phenyl)-Acetic Acid 15 15 0 0 0 0 999 V2000 1.1432 -3.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 1.8150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 3.0525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -0.6600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 8 13 4 0 0 0 0 13 14 4 0 0 0 0 5 14 4 0 0 0 0 14 15 1 0 0 0 0 M END > DB02773 > (3-Chloro-4-Propoxy-Phenyl)-Acetic Acid > C11H13ClO3 > 228.6721 > 228.0553 > 2-(3-chloro-4-propoxyphenyl)acetic acid > InChI=1/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)/f/h13H > CCCOC1=C(C=C(C=C1)CC(=O)O)Cl > CCCOC1=C(C=C(C=C1)CC(=O)O)Cl $$$$ SDF file of DB02774 1,3-Propandiol 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > DB02774 > 1,3-Propandiol > C3H8O2 > 76.0944 > 76.0524 > propane-1,3-diol > InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 > C(CO)CO > C(CO)CO $$$$ SDF file of DB02775 Benzoic Acid Phenylmethylester 16 17 0 0 0 0 999 V2000 -0.8931 -1.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -2.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -2.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 2 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 M END > DB02775 > Benzoic Acid Phenylmethylester > C14H12O2 > 212.2439 > 212.0837 > phenylmethyl benzoate > InChI=1/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 > C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 > C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 $$$$ SDF file of DB02776 1-Hexadecanosulfonic Acid 20 19 0 0 0 0 999 V2000 6.6001 0.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 0.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 0.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 -0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 0.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 -0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 -0.0194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2128 -0.7475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 0.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5529 0.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 2 0 0 0 0 M END > DB02776 > 1-Hexadecanosulfonic Acid > C16H34O3S > 306.5044 > 306.2229 > hexadecane-1-sulfonic acid > InChI=1/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)/f/h17H > CCCCCCCCCCCCCCCCS(=O)(=O)O > CCCCCCCCCCCCCCCCS(=O)(=O)O $$$$ SDF file of DB02777 Diundecyl Phosphatidyl Choline 42 41 0 0 0 0 999 V2000 9.7294 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0063 -1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3008 -0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5777 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8722 -0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1491 -1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 -0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 -1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 -1.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 -0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 -1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 -2.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4346 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 -0.7310 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2532 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 0.5215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 1.3463 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.7659 1.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 1.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 2.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 2.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 3.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 3.7902 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1433 4.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 3.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 4.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -1.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4226 -1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8512 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5567 -0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2798 -1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9853 -0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7084 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4139 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1371 -0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8425 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5657 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 M CHG 1 25 1 M END > DB02777 > Diundecyl Phosphatidyl Choline > C32H65NO8P+ > 622.8342 > 622.4448 > 2-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium > InChI=1/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1/fC32H65NO8P/h36H/q+1 > CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC > CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC $$$$ SDF file of DB02778 2,5-Anhydroglucitol-1,6-Biphosphate 19 19 0 0 0 0 999 V2000 1.1950 1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 0.8684 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1842 0.9653 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5875 1.6850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 0.2160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3387 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 0.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 0.5141 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5308 -0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 1.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 0.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -0.3439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 0.0593 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5454 -0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 -1.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 -1.4528 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 -0.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -2.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 -1.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 M END > DB02778 > 2,5-Anhydroglucitol-1,6-Biphosphate > C6H14O11P2 > 324.1163 > 324.0011 > [(2R,3S,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1/f/h9-10,12-13H > C(C1C(C(C(O1)COP(=O)(O)O)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@@H]([C@@H](O1)COP(=O)(O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB02779 Dodecane-Trimethylamine 16 15 0 0 0 0 999 V2000 5.1245 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 -0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5739 -0.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 0.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 -0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 0.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 -0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7087 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 -0.0238 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8211 -0.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M CHG 1 13 1 M END > DB02779 > Dodecane-Trimethylamine > C15H34N+ > 228.4372 > 228.2691 > dodecyl-trimethylazanium > InChI=1/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 > CCCCCCCCCCCC[N+](C)(C)C > CCCCCCCCCCCC[N+](C)(C)C $$$$ SDF file of DB02780 Beta-3-Cysteine 8 7 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB02780 > Beta-3-Cysteine > 3-amino-2-(sulfanylmethyl)propanoic acid $$$$ SDF file of DB02782 1-Hydroxy-2-(3-Pyridinyl)Ethylidene Bis-Phosphonic Acid 17 17 0 0 0 0 999 V2000 0.5693 0.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -0.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 -0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 0.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 1.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 2.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 1.9217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 -1.2678 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 -1.6803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 -0.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 -1.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 -0.9658 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 -0.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 -0.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5858 -1.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 M END > DB02782 > 1-Hydroxy-2-(3-Pyridinyl)Ethylidene Bis-Phosphonic Acid > C7H11NO7P2 > 283.1123 > 283.0011 > (1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid > InChI=1/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H > C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O > C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O $$$$ SDF file of DB02783 4'-Deoxy-4'-Acetylyamino-Pyridoxal-5'-Phosphate 21 21 0 0 0 0 999 V2000 0.6804 -3.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -1.9054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -1.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 0.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 1.3946 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 1.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2199 1.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 2.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -1.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 0.1571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 0.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 1.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 2.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -1.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -2.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 12 20 4 0 0 0 0 2 20 4 0 0 0 0 20 21 1 0 0 0 0 M END > DB02783 > 4'-Deoxy-4'-Acetylyamino-Pyridoxal-5'-Phosphate > C10H15N2O8P > 322.2085 > 322.0566 > 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]oxyacetic acid > InChI=1/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)/f/h13,16-17H > CC1=NC=C(C(=C1O)CNOCC(=O)O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CNOCC(=O)O)COP(=O)(O)O $$$$ SDF file of DB02784 N-[4-(2-{2-[3-(2-Bromo-Acetylamino)-Propionylamino]-3-Hydroxy-Propionylamino}-Ethyl)-Phenyl]-Oxalamic Acid 30 30 0 0 0 0 999 V2000 -0.6907 -2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 -1.4438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7383 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 -3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 -4.3313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -5.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8817 -5.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8817 -6.3938 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 4.3313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 4.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 5.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 5.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 5.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 22 29 4 0 0 0 0 29 30 4 0 0 0 0 19 30 4 0 0 0 0 M END > DB02784 > N-[4-(2-{2-[3-(2-Bromo-Acetylamino)-Propionylamino]-3-Hydroxy-Propionylamino}-Ethyl)-Phenyl]-Oxalamic Acid > C18H24N4O7 > 408.4058 > 408.1645 > 2-[[4-[2-[[(2S)-2-(3-acetamidopropanoylamino)-3-hydroxypropanoyl]amino]ethyl]phenyl]amino]-2-oxoacetic acid > InChI=1/C18H24N4O7/c1-11(24)19-9-7-15(25)22-14(10-23)16(26)20-8-6-12-2-4-13(5-3-12)21-17(27)18(28)29/h2-5,14,23H,6-10H2,1H3,(H,19,24)(H,20,26)(H,21,27)(H,22,25)(H,28,29)/t14-/m0/s1/f/h19-22,28H > CC(=O)NCCC(=O)NC(CO)C(=O)NCCC1=CC=C(C=C1)NC(=O)C(=O)O > CC(=O)NCCC(=O)N[C@@H](CO)C(=O)NCCC1=CC=C(C=C1)NC(=O)C(=O)O $$$$ SDF file of DB02785 N-[2(S)-Cyclopentyl-1(R)-Hydroxy-3(R)Methyl]-5-[(2(S)-Tertiary-Butylamino-Carbonyl)-4-(N1-(2)-(N-Methylpiperazinyl)-3-Chloro-Pyrazinyl-5-Carbonyl)-Piperazino]-4(S)-Hydroxy-2(R)-Phenylmethyl-Pentanamide 51 55 0 0 0 0 999 V2000 4.6433 -3.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 -2.2424 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6829 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6829 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 -0.9075 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6433 -0.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 -1.5750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5883 -1.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 -0.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 -0.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -0.8605 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9383 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 -0.1460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7008 -0.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 0.5685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 0.5685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -0.1460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1242 -0.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 -1.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -1.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 -2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 -1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 -0.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 2.7119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 2.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2492 3.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 4.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2492 4.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0742 4.8553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4867 5.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4867 4.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0742 3.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2492 1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0742 1.9974 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 1.2829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -3.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 -3.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 -2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 35 41 1 0 0 0 0 34 42 4 0 0 0 0 42 43 1 0 0 0 0 42 44 4 0 0 0 0 31 44 4 0 0 0 0 11 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 46 51 4 0 0 0 0 M END > DB02785 > N-[2(S)-Cyclopentyl-1(R)-Hydroxy-3(R)Methyl]-5-[(2(S)-Tertiary-Butylamino-Carbonyl)-4-(N1-(2)-(N-Methylpiperazinyl)-3-Chloro-Pyrazinyl-5-Carbonyl)-Piperazino]-4(S)-Hydroxy-2(R)-Phenylmethyl-Pentanamide > C37H55ClN8O5 > 727.3362 > 726.3984 > (2S)-N-tert-butyl-4-[6-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino]-5-oxo-4-(phenylmethyl)pentyl]piperazine-2-carboxamide > InChI=1/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/t24-,26+,27-,29-,30+,31-/m0/s1/f/h41-42H > CC1CCC(C1NC(=O)C(CC2=CC=CC=C2)CC(CN3CCN(CC3C(=O)NC(C)(C)C)C(=O)C4=CN=C(C(=N4)Cl)N5CCN(CC5)C)O)O > C[C@H]1CC[C@H]([C@H]1NC(=O)[C@H](CC2=CC=CC=C2)C[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)C(=O)C4=CN=C(C(=N4)Cl)N5CCN(CC5)C)O)O $$$$ SDF file of DB02786 2-Anhydro-3-Fluoro-Quinic Acid 13 13 0 0 0 0 999 V2000 -0.2907 -1.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -0.9278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4238 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 0.3097 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9845 0.9149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 0.7222 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 -0.5153 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7196 -0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 1.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 -0.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB02786 > 2-Anhydro-3-Fluoro-Quinic Acid > C7H9FO5 > 192.1418 > 192.0434 > (1R,4S,5R)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid > InChI=1/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1/f/h11H > C1C(C(C(=CC1(C(=O)O)O)F)O)O > C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)F)O)O $$$$ SDF file of DB02787 N-Acetylmannosaminitol 15 14 0 0 0 0 999 V2000 -2.0005 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -0.0550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7150 0.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 0.3575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.0550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5716 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -1.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 0.3575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1429 1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -0.0550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8574 -0.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 0.3575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5718 1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 0.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > DB02787 > N-Acetylmannosaminitol > C8H19NO6 > 225.2396 > 225.1212 > (2R,3S,4R,5R)-5-(1-hydroxyethylamino)hexane-1,2,3,4,6-pentol > InChI=1/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3/t4?,5-,6-,7-,8-/m1/s1 > CC(NC(CO)C(C(C(CO)O)O)O)O > CC(N[C@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)O $$$$ SDF file of DB02788 S,3-Hydroxybutan-2-One 6 5 0 0 0 0 999 V2000 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB02788 > S,3-Hydroxybutan-2-One > C4H8O2 > 88.1051 > 88.0524 > (3S)-3-hydroxybutan-2-one > InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1 > CC(C(=O)C)O > C[C@@H](C(=O)C)O $$$$ SDF file of DB02789 Pregnenolone 23 26 0 0 0 0 999 V2000 1.5247 -2.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 -1.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 -1.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.9641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3067 -0.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 0.1158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3227 0.5283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3227 1.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 1.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 1.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 1.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 1.3533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2497 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 0.5283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1063 -0.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 0.1158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3918 -0.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 -0.7092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9784 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 4 22 1 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB02789 > Pregnenolone > C21H32O2 > 316.4776 > 316.2402 > 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone > InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 > CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C > CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C $$$$ SDF file of DB02790 Phenyl-Uridine-5'-Diphosphate 31 33 0 0 0 0 999 V2000 0.7376 -2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -2.0154 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7772 -1.7605 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4446 -2.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 -0.9355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9925 -0.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 -1.3480 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3174 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 -0.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 -0.6335 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.5549 -1.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 0.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 -0.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 0.0810 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.5069 -0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 0.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 2.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 2.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 -0.4505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1983 -0.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 -0.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7795 0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4469 1.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 0.8549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 0.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 24 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > DB02790 > Phenyl-Uridine-5'-Diphosphate > C15H18N2O12P2 > 480.2571 > 480.0335 > [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-(phenoxy)phosphoryl) hydrogen phosphate > InChI=1/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/t10-,12-,13-,14-/m1/s1/f/h16,22,24H > C1=CC=C(C=C1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O > C1=CC=C(C=C1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O $$$$ SDF file of DB02791 Tetraphenylphosphonium 25 28 0 0 0 0 999 V2000 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 7 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 7 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 M CHG 1 7 1 M END > DB02791 > Tetraphenylphosphonium > C24H20P+ > 339.3894 > 339.1303 > tetra(phenyl)phosphanium > InChI=1/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 > C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 $$$$ SDF file of DB02792 Deglucobalhimycin 91 99 0 0 0 0 999 V2000 -6.5246 -3.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7054 -3.1254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2418 -2.4491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.7098 -1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5226 -1.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0951 -2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9954 -0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3954 -2.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 -1.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 -3.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 -2.9736 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3677 -3.7940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9830 -4.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 -4.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 -4.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 -4.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -4.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 -3.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -2.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -1.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 -1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 -0.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1177 -0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 -0.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 0.1259 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 2.5823 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6879 2.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4198 2.0042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7535 1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5520 1.1009 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2156 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 0.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7003 2.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7637 1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 2.5498 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9286 3.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 2.6413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 2.4683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2654 2.8099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 2.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 3.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 2.5209 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3145 1.6737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 0.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 1.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 -0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2823 -0.6272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 -0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 -0.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 -0.5698 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8126 0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 1.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 2.1923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2236 2.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -1.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 -2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3968 -1.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 3.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 4.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 4.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6968 3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 3.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 2.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 2.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 2.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0196 1.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 1.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 1.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8376 0.8615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 1.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 0.4969 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2064 0.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0116 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 0.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6851 -0.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9827 -0.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 -2.8823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 -3.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 -3.4192 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -3.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 34 44 1 0 0 0 0 32 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 21 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 57 62 1 0 0 0 0 62 63 1 0 0 0 0 11 63 1 0 0 0 0 63 64 2 0 0 0 0 49 65 1 0 0 0 0 65 66 4 0 0 0 0 66 67 4 0 0 0 0 67 68 4 0 0 0 0 68 69 1 0 0 0 0 68 70 4 0 0 0 0 70 71 4 0 0 0 0 65 71 4 0 0 0 0 70 72 1 0 0 0 0 72 73 4 0 0 0 0 73 74 1 0 0 0 0 73 75 4 0 0 0 0 75 76 4 0 0 0 0 76 77 1 0 0 0 0 76 78 4 0 0 0 0 78 79 4 0 0 0 0 72 79 4 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 45 82 1 0 0 0 0 82 83 2 0 0 0 0 80 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 23 87 4 0 0 0 0 19 87 4 0 0 0 0 87 88 1 0 0 0 0 17 89 4 0 0 0 0 89 90 1 0 0 0 0 89 91 4 0 0 0 0 14 91 4 0 0 0 0 M END > DB02792 > Deglucobalhimycin > C60H65Cl2N9O20 > 1303.1124 > 1301.3723 > 2-[(4-amino-5,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-22-(carbamoylmethyl)-5,15-dichloro-18,32,35,37,48-pentahydroxy-19-[4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid > InChI=1/C60H65Cl2N9O20/c1-22(2)12-33(65-5)52(78)70-47-49(76)25-7-10-37(31(61)14-25)89-39-16-27-17-40(50(39)77)90-38-11-8-26(15-32(38)62)51(91-42-21-59(4,64)60(86,87)23(3)88-42)48-57(83)69-46(58(84)85)30-18-28(72)19-36(74)43(30)29-13-24(6-9-35(29)73)44(54(80)71-48)68-55(81)45(27)67-53(79)34(20-41(63)75)66-56(47)82/h6-11,13-19,22-23,33-34,42,44-49,51,65,72-74,76-77,86-87H,12,20-21,64H2,1-5H3,(H2,63,75)(H,66,82)(H,67,79)(H,68,81)(H,69,83)(H,70,78)(H,71,80)(H,84,85)/t23-,33+,34-,42-,44+,45+,46-,47+,48-,49+,51+,59-/m0/s1/f/h66-71,84H,63H2 > CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)O)OC9=C(C=C2C=C9)Cl)O)O)O)C(=O)O)(C)N)(O)O > C[C@H]1C([C@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=CC(=CC(=C4C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)O)OC9=C(C=C2C=C9)Cl)O)O)O)C(=O)O)(C)N)(O)O $$$$ SDF file of DB02793 Isochorismic Acid 16 16 0 0 0 0 999 V2000 0.6252 -1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3396 0.1031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3396 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 -1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB02793 > Isochorismic Acid > C10H10O6 > 226.1828 > 226.0477 > (5S,6S)-6-hydroxy-5-(3-hydroxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,3-diene-1-carboxylic acid > InChI=1/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1/f/h12,14H > C=C(C(=O)O)OC1C=CC=C(C1O)C(=O)O > C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O $$$$ SDF file of DB02794 N-[5'-O-Phosphono-Ribofuranosyl]-2-[2-Hydroxy-2-[4-[Glutamic Acid]-N-Carbonylphenyl]-3-[2-Amino-4-Hydroxy-Quinazolin-6-Yl]-Propanylamino]-Acetamide 52 55 0 0 0 0 999 V2000 3.6481 -1.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 0.0626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 1.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 0.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8169 0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 0.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.4331 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1830 -0.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 0.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 1.0643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0327 1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 2.5923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1524 3.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 3.9521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9872 4.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 4.9205 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1540 5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 4.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 5.2766 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 6.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 4.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 5.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6233 5.2755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7722 6.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 4.6773 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0098 4.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 -1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -2.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 -2.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -3.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 -2.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 -3.8714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -4.5758 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2352 -5.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -5.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 -6.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 -6.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 -7.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -4.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -4.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -5.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -1.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 -1.1828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 20 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 18 29 1 0 0 0 0 29 30 1 0 0 0 0 10 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 40 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 8 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 6 51 4 0 0 0 0 51 52 4 0 0 0 0 2 52 4 0 0 0 0 M END > DB02794 > N-[5'-O-Phosphono-Ribofuranosyl]-2-[2-Hydroxy-2-[4-[Glutamic Acid]-N-Carbonylphenyl]-3-[2-Amino-4-Hydroxy-Quinazolin-6-Yl]-Propanylamino]-Acetamide > C30H37N6O15P > 752.6197 > 752.2055 > (2S)-2-[[4-[(2S)-1-(2-amino-4-oxo-1H-quinazolin-6-yl)-3-[[2-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxypropan-2-yl]benzoyl]amino]pentanedioic acid > InChI=1/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/t19-,20+,23+,24+,27+,30+/m0/s1/f/h33-35,38,44,47-48H,31H2 > C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CC3=C(C=C2)NC(=NC3=O)N)(CNCC(=O)NC4C(C(C(O4)COP(=O)(O)O)O)O)O > C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@](CC2=CC3=C(C=C2)NC(=NC3=O)N)(CNCC(=O)N[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O $$$$ SDF file of DB02795 P-Anisic Acid 11 11 0 0 0 0 999 V2000 0.6495 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB02795 > P-Anisic Acid > C8H8O3 > 152.1473 > 152.0473 > 4-methoxybenzoic acid > InChI=1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H > COC1=CC=C(C=C1)C(=O)O > COC1=CC=C(C=C1)C(=O)O $$$$ SDF file of DB02796 9-Deazainosine 19 21 0 0 0 0 999 V2000 2.6995 -1.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -1.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -1.4616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2784 -0.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -0.3817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0088 -1.0491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8162 -1.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -1.7166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2388 -2.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 1.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 1.7378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 1.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 2.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 1.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 0.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 10 19 4 0 0 0 0 13 19 4 0 0 0 0 M END > DB02796 > 9-Deazainosine > C11H13N3O5 > 267.238 > 267.0855 > 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[2,3-e]pyrimidin-4-one > InChI=1/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9-,10+/m1/s1/f/h13H > C1=C(C2=C(N1)C(=O)N=CN2)C3C(C(C(O3)CO)O)O > C1=C(C2=C(N1)C(=O)N=CN2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O $$$$ SDF file of DB02797 3-Nitrophenylboronic Acid 12 12 0 0 0 0 999 V2000 -0.2977 -1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -1.4094 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.0656 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7266 0.6531 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0122 1.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M CHG 2 10 1 11 -1 M END > DB02797 > 3-Nitrophenylboronic Acid > C6H6BNO4 > 166.9271 > 167.039 > (3-nitrophenyl)boronic acid > InChI=1/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H > B(C1=CC(=CC=C1)[N+](=O)[O-])(O)O > B(C1=CC(=CC=C1)[N+](=O)[O-])(O)O $$$$ SDF file of DB02798 Alpha-Methylene Adenosine Monophosphate 23 25 0 0 0 0 999 V2000 3.2373 -1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 -1.7103 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.2674 -2.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4198 -2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 -1.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 -1.0760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6638 -0.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 0.0039 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6058 -0.6635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4308 -0.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -1.3310 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3758 -2.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 0.7885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 2.1234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 1.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 3.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 1.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 0.6310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 14 23 4 0 0 0 0 17 23 4 0 0 0 0 M END > DB02798 > Alpha-Methylene Adenosine Monophosphate > C11H16N5O6P > 345.2484 > 345.0838 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid > InChI=1/C11H16N5O6P/c1-23(19,20)21-2-5-7(17)8(18)11(22-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/t5-,7-,8-,11-/m1/s1/f/h19H,12H2 > CP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O > CP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O $$$$ SDF file of DB02799 N-[2-(1-Maleimidyl)Ethyl]-7-Diethylaminocoumarin-3-Carboxamide 28 30 0 0 0 0 999 V2000 3.9248 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 -2.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 -1.7651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -1.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 -1.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -1.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -0.5276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 0.7099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 2.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 3.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 3.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3987 3.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 2.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -1.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 -1.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -1.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 -1.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 11 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 9 27 4 0 0 0 0 27 28 4 0 0 0 0 6 28 4 0 0 0 0 M END > DB02799 > N-[2-(1-Maleimidyl)Ethyl]-7-Diethylaminocoumarin-3-Carboxamide > C20H21N3O5 > 383.3978 > 383.1481 > 7-diethylamino-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxochromene-3-carboxamide > InChI=1/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/b10-9-/f/h21H > CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)NC=CN3C(=O)CCC3=O > CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)N\C=C/N3C(=O)CCC3=O $$$$ SDF file of DB02800 5-Hydroxymethylene-6-Hydrofolic Acid 34 36 0 0 0 0 999 V2000 5.4216 -2.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -1.2618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -0.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -2.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -2.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -1.2618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1347 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 -1.2618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 -0.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 1.2132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 1.6257 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1521 2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 2.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 3.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 4.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 4.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 0.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 1.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -0.8493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 0.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 11 32 1 0 0 0 0 6 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > DB02800 > 5-Hydroxymethylene-6-Hydrofolic Acid > C20H23N7O7 > 473.4393 > 473.1659 > (2S)-2-[[4-[[(6S)-2-amino-5-(hydroxymethyl)-4-oxo-1,6-dihydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid > InChI=1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m0/s1/f/h24-25,29,33H,21H2 > C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2C=NC3=C(N2CO)C(=O)N=C(N3)N > C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2C=NC3=C(N2CO)C(=O)N=C(N3)N $$$$ SDF file of DB02801 2,3 -Anhydro-Quinic Acid 12 12 0 0 0 0 999 V2000 -0.4340 -1.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -0.8677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2805 -0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 0.3698 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8412 0.9751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 0.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 0.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 -0.4552 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8629 -0.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 0.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 1.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 -0.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB02801 > 2,3 -Anhydro-Quinic Acid > C7H10O5 > 174.1513 > 174.0528 > (1R,4R,5R)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid > InChI=1/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1/f/h10H > C1C(C(C=CC1(C(=O)O)O)O)O > C1[C@H]([C@@H](C=C[C@]1(C(=O)O)O)O)O $$$$ SDF file of DB02802 5-Aminocarbonyl-3-Nitrophenyl-Alpha-D-Galactopyranose 24 25 0 0 0 0 999 V2000 -1.9648 -1.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -1.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8931 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -0.6531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6076 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -0.2406 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0365 -0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 0.5844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0365 0.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 0.9969 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6076 1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 0.9969 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3937 0.5844 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6793 1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 4 21 4 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 22 1 23 -1 M END > DB02802 > 5-Aminocarbonyl-3-Nitrophenyl-Alpha-D-Galactopyranose > C13H16N2O9 > 344.2741 > 344.0856 > 3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide > InChI=1/C13H16N2O9/c14-12(20)5-1-6(15(21)22)3-7(2-5)23-13-11(19)10(18)9(17)8(4-16)24-13/h1-3,8-11,13,16-19H,4H2,(H2,14,20)/t8-,9+,10+,11-,13+/m1/s1/f/h14H2 > C1=C(C=C(C=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)N > C1=C(C=C(C=C1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)N $$$$ SDF file of DB02803 3-Phenyl-1,2-Propandiol 11 11 0 0 0 0 999 V2000 1.0392 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0392 -0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 M END > DB02803 > 3-Phenyl-1,2-Propandiol > C9H12O2 > 152.1904 > 152.0837 > (2S)-3-phenylpropane-1,2-diol > InChI=1/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m0/s1 > C1=CC=C(C=C1)CC(CO)O > C1=CC=C(C=C1)C[C@@H](CO)O $$$$ SDF file of DB02804 A-98881 43 47 0 0 0 0 999 V2000 -3.3802 -2.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 -1.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4248 -0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 -0.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 1.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 0.8692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9044 0.0595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7520 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 -0.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4391 -1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 -2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -2.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 -1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 -0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -0.4886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1082 -1.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 -0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 0.4051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 -0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 -1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -2.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 -2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1555 -1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8191 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 1.1508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 0.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 2.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6239 2.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 2.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 1.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 2.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 1.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0458 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1238 0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6857 -0.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 1 0 0 0 0 32 34 4 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 4 0 0 0 0 29 37 4 0 0 0 0 27 38 1 0 0 0 0 7 38 1 0 0 0 0 38 39 2 0 0 0 0 5 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 3 42 4 0 0 0 0 42 43 1 0 0 0 0 M END > DB02804 > A-98881 > C34H37N3O6 > 583.6741 > 583.2682 > (5R,6R)-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,5-bis(phenylmethyl)-1,2,4-triazepan-3-one > InChI=1/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1 > COC1=C(C=CC(=C1)CN2C(C(CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)CC4=CC=CC=C4)O)CC5=CC=CC=C5)O > COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)CC4=CC=CC=C4)O)CC5=CC=CC=C5)O $$$$ SDF file of DB02805 1-(3-O-Phosphono-Beta-L-Arabinofuranosyl)Pyrimidine-2,4(1h,3h)-Dione 21 22 0 0 0 0 999 V2000 -0.1335 -2.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 -2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 -1.3440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3540 -1.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -0.2640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4306 -0.0091 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6856 0.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 -0.6765 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7405 -0.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 0.0380 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 -0.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 0.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 0.2209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 1.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 1.5263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 1.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 1.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB02805 > 1-(3-O-Phosphono-Beta-L-Arabinofuranosyl)Pyrimidine-2,4(1h,3h)-Dione > C9H13N2O9P > 324.1813 > 324.0359 > [(3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate > InChI=1/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4u,6-,7+,8+/m0/s1/f/h10,16-17H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O)(O)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H](C(O2)CO)OP(=O)(O)O)O $$$$ SDF file of DB02806 2-Methoxyethanol 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > DB02806 > 2-Methoxyethanol > C3H8O2 > 76.0944 > 76.0524 > 2-methoxyethanol > InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3 > COCCO > COCCO $$$$ SDF file of DB02807 D-2-Keto-3-Deoxygalactonate 12 11 0 0 0 0 999 V2000 2.6278 -0.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 -0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 0.1077 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2715 0.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 -0.2447 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3899 -1.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 -0.1272 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0342 -0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 1.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 -0.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB02807 > D-2-Keto-3-Deoxygalactonate > C6H12O6 > 180.1559 > 180.0634 > (2S,4R,5R)-2,4,5,6-tetrahydroxyhexanoic acid > InChI=1/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m1/s1/f/h11H > C(C(C(CO)O)O)C(C(=O)O)O > C([C@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O $$$$ SDF file of DB02808 Trifluorofurnesyl Diphosphate 27 26 0 0 0 0 999 V2000 5.2106 1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3349 0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1034 0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 -0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 -0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 0.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 0.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 -0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 -0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3156 -0.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 -0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 -1.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 -0.8186 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.4410 -1.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 -0.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9093 -0.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0336 0.2971 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8492 0.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 0.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 1.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 0.3032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 0.5518 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 1.2431 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END > DB02808 > Trifluorofurnesyl Diphosphate > C15H25F3O7P2 > 436.2975 > 436.1028 > [(2Z,6E)-7,11-dimethyl-3-(trifluoromethyl)dodeca-2,6,10-trienyl] phosphono hydrogen phosphate > InChI=1/C15H25F3O7P2/c1-12(2)6-4-7-13(3)8-5-9-14(15(16,17)18)10-11-24-27(22,23)25-26(19,20)21/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,22,23)(H2,19,20,21)/b13-8+,14-10-/f/h19-20,22H > CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C(F)(F)F)C)C > CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C(F)(F)F)/C)C $$$$ SDF file of DB02809 Brodimoprim-4,6-Dicarboxylate 31 32 0 0 0 0 999 V2000 1.1524 -3.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 -2.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 -2.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 -1.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 -0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 -0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 -1.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -2.1690 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0103 -1.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7247 -2.1690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0103 -0.9315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 0.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 -0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -0.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 1.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 1.9560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4200 2.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 3.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 4.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 4.4310 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8489 4.4310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 1.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 0.7185 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8489 1.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 -1.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -2.1690 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 7 13 4 0 0 0 0 13 14 1 0 0 0 0 5 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 16 30 4 0 0 0 0 3 30 4 0 0 0 0 30 31 1 0 0 0 0 M CHG 3 9 1 25 -1 28 -1 M END > DB02809 > Brodimoprim-4,6-Dicarboxylate > C20H24BrN4O6- > 496.3318 > 495.0879 > (2S)-2-[3-[2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxyphenoxy]propyl]pentanedioate > InChI=1/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/p-1/t12-/m0/s1/fC20H24BrN4O6/h24H,22-23H2/q-1 > COC1=C(C(=CC(=C1)CC2=C[NH+]=C(N=C2N)N)OCCCC(CCC(=O)[O-])C(=O)[O-])Br > COC1=C(C(=CC(=C1)CC2=C[NH+]=C(N=C2N)N)OCCC[C@@H](CCC(=O)[O-])C(=O)[O-])Br $$$$ SDF file of DB02810 N-(2-Acetamido)Iminodiacetic Acid 13 12 0 0 0 0 999 V2000 -0.9267 0.6266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2954 0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 1.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2089 -0.3957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 -0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 -0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6202 0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 -0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 0.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 -0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB02810 > N-(2-Acetamido)Iminodiacetic Acid > C6H10N2O5 > 190.154 > 190.059 > 2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]acetic acid > InChI=1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/f/h10,12H,7H2 > C(C(=O)N)N(CC(=O)O)CC(=O)O > C(C(=O)N)N(CC(=O)O)CC(=O)O $$$$ SDF file of DB02811 Diethylphosphono Group 8 7 0 0 0 0 999 V2000 2.1434 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1031 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > DB02811 > Diethylphosphono Group > C4H10O3P+ > 137.0942 > 137.0368 > diethoxy-oxophosphanium > InChI=1/C4H10O3P/c1-3-6-8(5)7-4-2/h3-4H2,1-2H3/q+1 > CCO[P+](=O)OCC > CCO[P+](=O)OCC $$$$ SDF file of DB02812 (2s,4r)-1-Acetyl-N-[(1s)-4-[(Aminoiminomethyl)Amino]-1-(2-Benzothiazolylcarbonyl)Butyl]-4-Hydroxy-2-Pyrrolidinecarboxamide 31 33 0 0 0 0 999 V2000 1.5938 1.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 2.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 2.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 1.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 2.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8464 2.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 1.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 1.2193 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3118 0.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 0.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -0.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -0.9242 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1368 -0.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5493 -0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 -0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 0.5048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 0.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0243 -0.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0243 1.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -2.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -0.9712 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 -1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 -1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 -2.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 -2.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 -2.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -2.3061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 13 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 30 31 4 0 0 0 0 23 31 4 0 0 0 0 M END > DB02812 > (2s,4r)-1-Acetyl-N-[(1s)-4-[(Aminoiminomethyl)Amino]-1-(2-Benzothiazolylcarbonyl)Butyl]-4-Hydroxy-2-Pyrrolidinecarboxamide > C20H26N6O4S > 446.5232 > 446.1736 > (2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide > InChI=1/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1/f/h24H,21-22H2 > CC(=O)N1CC(CC1C(=O)NC(CCCN=C(N)N)C(=O)C2=NC3=CC=CC=C3S2)O > CC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C2=NC3=CC=CC=C3S2)O $$$$ SDF file of DB02813 2-Acetamido-2-Deoxy-D-Glucono-1,5-Lactone 15 15 0 0 0 0 999 V2000 -1.3813 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -1.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -0.4675 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7621 -0.0550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4766 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 0.7700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4766 1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 1.1825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0476 2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > DB02813 > 2-Acetamido-2-Deoxy-D-Glucono-1,5-Lactone > C8H13NO6 > 219.1919 > 219.0743 > N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]acetamide > InChI=1/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-/m1/s1/f/h9H > CC(=O)NC1C(C(C(OC1=O)CO)O)O > CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1=O)CO)O)O $$$$ SDF file of DB02814 3'-Deazo-Thiamin Diphosphate 26 27 0 0 0 0 999 V2000 1.2009 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -3.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 -3.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 -2.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 -1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 -2.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 -1.1960 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0323 -0.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -0.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 2.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1581 2.9343 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7712 3.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 2.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 3.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 3.3759 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.3724 4.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 2.5689 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0079 3.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -3.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1581 -3.9914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 11 23 4 0 0 0 0 8 23 4 0 0 0 0 23 24 1 0 0 0 0 6 25 4 0 0 0 0 25 26 4 0 0 0 0 2 26 4 0 0 0 0 M CHG 2 8 1 21 -1 M END > DB02814 > 3'-Deazo-Thiamin Diphosphate > C13H19N3O7P2S > 423.3184 > 423.0419 > [2-[3-[(4-amino-6-methylpyridin-3-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C13H19N3O7P2S/c1-9-5-12(14)11(6-15-9)7-16-8-26-13(10(16)2)3-4-22-25(20,21)23-24(17,18)19/h5-6,8H,3-4,7H2,1-2H3,(H4-,14,15,17,18,19,20,21)/f/h17,20H,14H2 > CC1=NC=C(C(=C1)N)C[N+]2=CSC(=C2C)CCOP(=O)(O)OP(=O)(O)[O-] > CC1=NC=C(C(=C1)N)C[N+]2=CSC(=C2C)CCOP(=O)(O)OP(=O)(O)[O-] $$$$ SDF file of DB02815 Indene 9 10 0 0 0 0 999 V2000 0.9455 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 1 9 1 0 0 0 0 4 9 4 0 0 0 0 M END > DB02815 > Indene > C9H8 > 116.1598 > 116.0626 > 1H-indene > InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2 > C1C=CC2=CC=CC=C21 > C1C=CC2=CC=CC=C21 $$$$ SDF file of DB02816 7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6-(N1-Methyl-1,2,3-Triazolylmethylene)Penem 18 19 0 0 0 0 999 V2000 -1.9164 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 -1.7155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 -0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 -0.3806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 -1.0480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 -0.1506 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5171 -0.5416 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 -0.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0103 1.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 1.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 0.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 1.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 0.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 0.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > DB02816 > 7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6-(N1-Methyl-1,2,3-Triazolylmethylene)Penem > C10H10N4O3S > 266.2764 > 266.0474 > (7S)-6-formyl-7-(1-methyltriazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid > InChI=1/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m0/s1/f/h16H > CN1C=C(N=N1)C2C(=CNC(=CS2)C(=O)O)C=O > CN1C=C(N=N1)[C@@H]2C(=CNC(=CS2)C(=O)O)C=O $$$$ SDF file of DB02817 5-Exo-Hydroxycamphor 12 13 0 0 0 0 999 V2000 0.2023 -1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -0.5571 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9126 0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 1.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -0.0880 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3641 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 0.3437 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0088 1.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB02817 > 5-Exo-Hydroxycamphor > C10H16O2 > 168.2328 > 168.115 > 5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one > InChI=1/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3 > CC1(C2CC(=O)C1(CC2O)C)C > CC1(C2CC(=O)C1(CC2O)C)C $$$$ SDF file of DB02818 Iodo-Willardiine 15 15 0 0 0 0 999 V2000 1.1432 -0.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.1825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2858 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 1.7050 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 0.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB02818 > Iodo-Willardiine > C7H8IN3O4 > 325.0606 > 324.9559 > (2S)-2-amino-3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid > InChI=1/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1/f/h10,13H > C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)I > C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)I $$$$ SDF file of DB02819 Mono-[3,4-Dihydroxy-5-(5-Methyl-Benzoimidazol-1-Yl)-Tetrahydor-Furan-2-Ylmethyl] Ester 23 25 0 0 0 0 999 V2000 2.4509 -2.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 -2.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 -1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 -1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -1.0813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 -1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 -2.4162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 -2.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -2.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 -0.2967 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2472 0.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 1.0382 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4771 1.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 2.7789 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1999 3.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 2.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 3.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 0.7832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1841 1.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 -0.0418 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1841 -0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB02819 > Mono-[3,4-Dihydroxy-5-(5-Methyl-Benzoimidazol-1-Yl)-Tetrahydor-Furan-2-Ylmethyl] Ester > C13H17N2O7P > 344.257 > 344.0773 > [(2R,3S,4R,5S)-3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1/f/h18-19H > CC1=CC2=C(C=C1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O > CC1=CC2=C(C=C1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB02820 1-Azepan-1-Yl-2-Phenyl-2-(4-Thioxo-1,4-Dihydro-Pyrazolo[3,4-D]Pyrimidin-5-Yl)Ethanone Adduct 70 78 0 0 0 0 999 V2000 -1.7195 0.5804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 2.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 2.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 2.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 2.0094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7195 2.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 2.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 2.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1202 3.4177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 2.4219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 1.1844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 1.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1325 2.8344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.1325 3.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8469 4.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 4.0719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 3.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 3.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 4.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 5.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 5.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 4.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8469 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5614 2.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2759 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2759 1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5614 1.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8469 1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 2.0094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0654 1.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 1.5969 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5175 1.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0987 -0.1934 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.5836 0.4740 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6138 -0.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 -0.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6799 -1.4988 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.5004 -1.5851 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8594 -1.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 -2.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 -2.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 -3.4754 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0393 -3.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -4.6948 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0313 -4.7811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4438 -5.4955 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3668 -4.0274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1738 -3.8559 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6588 -5.3079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 -5.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -5.9754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -6.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -7.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -7.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 -7.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 -7.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 -6.5274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 -6.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 2.4219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5175 2.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 2.6768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8105 3.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 4 0 0 0 0 18 19 4 0 0 0 0 10 19 4 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 20 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 6 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 50 55 1 0 0 0 0 55 56 1 0 0 0 0 52 57 1 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 1 0 0 0 0 61 63 4 0 0 0 0 63 64 4 0 0 0 0 64 65 4 0 0 0 0 65 66 4 0 0 0 0 57 66 4 0 0 0 0 60 66 4 0 0 0 0 38 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 36 69 1 0 0 0 0 69 70 1 0 0 0 0 M CHG 4 42 -1 46 -1 54 -1 56 -1 M END > DB02820 > 1-Azepan-1-Yl-2-Phenyl-2-(4-Thioxo-1,4-Dihydro-Pyrazolo[3,4-D]Pyrimidin-5-Yl)Ethanone Adduct > C40H44N12O15P2S-4 > 1026.8613 > 1026.2245 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dioxidooxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-[(4S)-4-[5-[(1S)-2-(azepan-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-2-yl]-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate > InChI=1/C40H46N12O15P2S/c41-33-27-36(44-18-43-33)51(19-45-27)39-32(56)30(54)26(66-39)17-64-69(61,62)67-68(59,60)63-16-25-29(53)31(55)38(65-25)49-13-10-24(22(14-49)34(42)57)52-15-23-35(47-52)46-20-50(40(23)70)28(21-8-4-3-5-9-21)37(58)48-11-6-1-2-7-12-48/h3-5,8-10,13-15,18-20,24-26,28-32,38-39,53,55H,1-2,6-7,11-12,16-17H2,(H2,42,57)(H,59,60)(H,61,62)(H2,41,43,44)/q-2/p-2/t24-,25+,26+,28-,29+,30+,31+,32+,38+,39+/m0/s1/fC40H44N12O15P2S/h41-42H2/q-4 > C1CCCN(CC1)C(=O)C(C2=CC=CC=C2)N3C=NC4=NN(C=C4C3=S)C5C=CN(C=C5C(=O)N)C6C(C(C(O6)COP(=O)([O-])OP(=O)([O-])OCC7C(C(C(O7)N8C=NC9=C8N=CN=C9N)[O-])[O-])O)O > C1CCCN(CC1)C(=O)[C@H](C2=CC=CC=C2)N3C=NC4=NN(C=C4C3=S)[C@H]5C=CN(C=C5C(=O)N)[C@H]6[C@@H]([C@@H]([C@H](O6)COP(=O)([O-])OP(=O)([O-])OC[C@@H]7[C@H]([C@H]([C@@H](O7)N8C=NC9=C8N=CN=C9N)[O-])[O-])O)O $$$$ SDF file of DB02821 Canaline 9 8 0 0 0 0 999 V2000 2.3816 0.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4763 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB02821 > Canaline > C4H10N2O3 > 134.1338 > 134.0691 > (2S)-2-amino-4-aminooxybutanoic acid > InChI=1/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1/f/h7H > C(CON)C(C(=O)O)N > C(CON)[C@@H](C(=O)O)N $$$$ SDF file of DB02822 Para-Bromobenzyl Alcohol 9 9 0 0 0 0 999 V2000 0.6351 -1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.8792 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 3 9 4 0 0 0 0 M END > DB02822 > Para-Bromobenzyl Alcohol > C7H7BrO > 187.0339 > 185.968 > (4-bromophenyl)methanol > InChI=1/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2 > C1=CC(=CC=C1CO)Br > C1=CC(=CC=C1CO)Br $$$$ SDF file of DB02823 Phosphonoacetic Acid 8 7 0 0 0 0 999 V2000 0.5577 0.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 -0.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 -0.2229 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 -1.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 0.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -0.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 M END > DB02823 > Phosphonoacetic Acid > C2H5O5P > 140.0319 > 139.9875 > 2-phosphonoacetic acid > InChI=1/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/f/h3,5-6H > C(C(=O)O)P(=O)(O)O > C(C(=O)O)P(=O)(O)O $$$$ SDF file of DB02824 N-Pyridoxyl-Glycine-5-Monophosphate 20 20 0 0 0 0 999 V2000 0.4644 -3.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -2.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -1.7944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 0.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 1.5056 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 1.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 1.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 2.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 0.2681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 1.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 1.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 -2.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 12 19 4 0 0 0 0 2 19 4 0 0 0 0 19 20 1 0 0 0 0 M END > DB02824 > N-Pyridoxyl-Glycine-5-Monophosphate > C10H15N2O7P > 306.2091 > 306.0617 > 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]acetic acid > InChI=1/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)/f/h13,16-17H > CC1=NC=C(C(=C1O)CNCC(=O)O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CNCC(=O)O)COP(=O)(O)O $$$$ SDF file of DB02825 Methylphosphonic Acid Ester Group 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M CHG 1 3 -1 M END > DB02825 > Methylphosphonic Acid Ester Group > CH4O2P+ > 79.015 > 78.9949 > hydroxy-methyl-oxophosphanium > InChI=1/CH3O2P/c1-4(2)3/h1H3/p+1/fCH4O2P/h2H/q+1 > C[P+](=O)O > C[P+](=O)O $$$$ SDF file of DB02826 Decane 10 9 0 0 0 0 999 V2000 3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB02826 > Decane > C10H22 > 142.2817 > 142.1722 > decane > InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 > CCCCCCCCCC > CCCCCCCCCC $$$$ SDF file of DB02827 7-(1,1-Dioxo-1h-Benzo[D]Isothiazol-3-Yloxymethyl)-2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid 31 34 0 0 0 0 999 V2000 3.2851 -1.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 -0.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 -0.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 -1.5090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -1.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -0.8415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 -1.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -0.6840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1739 0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 0.5535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 1.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 1.8635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 2.6481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2191 3.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 3.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 2.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 3.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 3.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4859 2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 1.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 -1.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 -1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -2.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 -1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -2.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5801 -2.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -3.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 -3.5741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 13 23 1 0 0 0 0 18 23 4 0 0 0 0 10 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 9 27 4 0 0 0 0 27 28 4 0 0 0 0 7 28 4 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END > DB02827 > 7-(1,1-Dioxo-1h-Benzo[D]Isothiazol-3-Yloxymethyl)-2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid > C18H14N2O9S2 > 466.4418 > 466.0141 > (7S)-7-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxymethyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[5,4-c]pyran-3-carboxylic acid > InChI=1/C18H14N2O9S2/c21-14(18(24)25)19-16-12(17(22)23)9-5-6-28-10(13(9)30-16)7-29-15-8-3-1-2-4-11(8)31(26,27)20-15/h1-4,10H,5-7H2,(H,19,21)(H,22,23)(H,24,25)/t10-/m0/s1/f/h19,22,24H > C1COC(C2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O)COC3=NS(=O)(=O)C4=CC=CC=C43 > C1CO[C@H](C2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O)COC3=NS(=O)(=O)C4=CC=CC=C43 $$$$ SDF file of DB02828 5-Fluorolevulinic Acid 9 8 0 0 0 0 999 V2000 -1.3496 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 0.1833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > DB02828 > 5-Fluorolevulinic Acid > C5H7FO3 > 134.1057 > 134.0379 > 5-fluoro-4-oxopentanoic acid > InChI=1/C5H7FO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)/f/h8H > C(CC(=O)O)C(=O)CF > C(CC(=O)O)C(=O)CF $$$$ SDF file of DB02829 4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid 18 18 0 0 0 0 999 V2000 1.9449 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -2.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -1.3979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -0.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 0.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 -0.1604 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5160 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 2.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 2.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 1 15 1 M END > DB02829 > 4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid > C11H13N3O4 > 251.2386 > 251.0906 > 4-acetamido-3-[(2-aminoacetyl)amino]benzoic acid > InChI=1/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/f/h13-14,17H > CC(=O)NC1=C(C=C(C=C1)C(=O)O)NC(=O)CN > CC(=O)NC1=C(C=C(C=C1)C(=O)O)NC(=O)CN $$$$ SDF file of DB02830 FR236913 33 36 0 0 0 0 999 V2000 5.9427 -1.3349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2752 -0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3614 -0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5215 -1.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8071 -0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -1.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 -2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -1.9925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -1.1535 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8350 -1.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 -2.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 -0.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 -0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 0.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 1.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 1.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 1.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 1.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 0.4297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 1.6672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 0.4297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7158 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1447 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1447 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 -0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7158 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 20 32 4 0 0 0 0 32 33 4 0 0 0 0 14 33 4 0 0 0 0 17 33 4 0 0 0 0 M END > DB02830 > FR236913 > C24H28N6O3+2 > 448.5175 > 448.2223 > 1-[(2R)-1-hydroxy-4-[6-(phenylmethylcarbamoylamino)-5H-indol-1-ium-1-yl]butan-2-yl]-2H-imidazol-1-ium-4-carboxamide > InChI=1/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-6,8,10,12,14,20,31H,7,9,11,13,15-16H2,(H2-,25,26,32,33)/p+2/t20-/m1/s1/fC24H28N6O3/h26,28H,25H2/q+2 > C1C=C2C=C[N+](=C2C=C1NC(=O)NCC3=CC=CC=C3)CCC(CO)[N+]4=CC(=NC4)C(=O)N > C1C=C2C=C[N+](=C2C=C1NC(=O)NCC3=CC=CC=C3)CC[C@H](CO)[N+]4=CC(=NC4)C(=O)N $$$$ SDF file of DB02831 Dihydrogenphosphate Ion 5 4 0 0 0 0 999 V2000 0.5834 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.5834 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5834 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 M CHG 1 4 -1 M END > DB02831 > Dihydrogenphosphate Ion > H2O4P- > 96.9872 > 96.9691 > dihydrogen phosphate > InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1/fH2O4P/h1-2H/q-1 > OP(=O)(O)[O-] > OP(=O)(O)[O-] $$$$ SDF file of DB02832 Siroheme 63 70 0 0 0 0 999 V2000 2.5290 1.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 0.9624 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6384 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7247 1.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 0.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 1.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 1.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 0.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1053 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 -1.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8679 -0.9247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 -1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -1.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 -1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 -0.5696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 -0.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 -0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 0.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 1.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 2.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 2.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -1.2713 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1250 -1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 -2.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 -1.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 -3.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 0.5976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -0.0992 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 -0.8932 -2.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 -3.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 -3.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 -3.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 -4.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 -1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 -2.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 -3.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1832 -3.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 -3.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 -4.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 1.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 2.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 2.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 2.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8209 3.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 1.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4636 0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2746 0.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6177 1.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7131 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 2.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 3.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 3.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 3.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 4.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 21 27 1 0 0 0 0 18 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 20 33 1 0 0 0 0 33 34 2 0 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 8 35 1 0 0 0 0 35 36 1 0 0 0 0 11 36 1 0 0 0 0 15 36 1 0 0 0 0 19 36 1 0 0 0 0 16 37 4 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 37 42 4 0 0 0 0 14 42 4 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 12 48 1 0 0 0 0 48 49 2 0 0 0 0 10 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 48 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 7 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 M END > DB02832 > Siroheme > C42H44FeN4O16 > 916.661 > 916.2102 > 3-[9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3,6,8,11,13,15,17,19,21(24)-nonaen-4-yl]propanoic acid > InChI=1/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1/fC42H44N4O16.Fe/h47,49,51,53,55,57,59,61H;/q-2;m/b25-13-,29-14-,31-15-,32-16-; > CC1(C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(C(C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Fe+2] > C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Fe+2] $$$$ SDF file of DB02833 [4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine 23 25 0 0 0 0 999 V2000 2.2609 -0.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 0.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 1.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 1.7603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 1.5303 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 1.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 1.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 0.8628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 -0.5661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 -0.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 -0.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 -1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 -1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 -1.9950 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5066 -2.7095 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.7441 -1.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 0.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 12 23 4 0 0 0 0 8 23 4 0 0 0 0 M CHG 2 20 1 21 -1 M END > DB02833 > [4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine > C14H12N6O2S > 328.3491 > 328.0742 > 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine > InChI=1/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)/f/h18H,15H2 > CC1=C(SC(=N1)N)C2=NC(=NC=C2)NC3=CC(=CC=C3)[N+](=O)[O-] > CC1=C(SC(=N1)N)C2=NC(=NC=C2)NC3=CC(=CC=C3)[N+](=O)[O-] $$$$ SDF file of DB02834 IDD552 28 30 0 0 0 0 999 V2000 3.4341 -1.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 0.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 2.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 2.9384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 2.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 0.0805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 0.0335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 1.0160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8019 -0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8019 -1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5164 -1.4590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 -1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 -2.2840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 -1.3014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 19 27 4 0 0 0 0 27 28 4 0 0 0 0 17 28 4 0 0 0 0 M END > DB02834 > IDD552 > 2-(5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxy)acetic acid $$$$ SDF file of DB02835 Alpha-D-Glucose 1,6-Bisphosphate 20 20 0 0 0 0 999 V2000 -0.4287 -2.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -1.3200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2858 -0.9075 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0003 -1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.0825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0003 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 0.3300 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 1.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -0.3845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 0.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.0825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8576 0.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 1.1550 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.6826 1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 1.1550 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8576 1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.9075 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8576 -1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 13 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 M CHG 1 17 -1 M END > DB02835 > Alpha-D-Glucose 1,6-Bisphosphate > C6H14O12P2 > 340.1157 > 339.996 > [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate > InChI=1/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1/f/h10-11,13-14H > C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB02836 Guanosine 5'-Diphosphate 2':3'-Cyclic Monophosphate 31 34 0 0 0 0 999 V2000 2.5075 -1.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 -1.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3641 -1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 -1.5483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -2.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 -2.8832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3641 -2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 -3.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 -3.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -2.6282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 -0.7637 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1906 -0.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 0.5712 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4206 1.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 1.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 2.3120 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.1433 2.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 2.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 3.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 3.2681 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 4.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 2.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5102 3.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 0.3163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2447 0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 -0.0962 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.5178 -0.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5178 0.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 -0.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 -0.5087 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 12 31 1 0 0 0 0 25 31 1 0 0 0 0 M END > DB02836 > Guanosine 5'-Diphosphate 2':3'-Cyclic Monophosphate > C10H14N5O13P3 > 505.1651 > 504.9801 > [(1R,2R,4R,5R)-2-(2-amino-6-oxo-3H-purin-9-yl)-7-hydroxy-7-oxo-3,6,8-trioxa-7$l^{5}-phosphabicyclo[3.3.0]octan-4-yl]methyl phosphono hydrogen phosphate > InChI=1/C10H14N5O13P3/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(26-31(22,23)27-6)3(25-9)1-24-30(20,21)28-29(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t3-,5-,6-,9-/m1/s1/f/h13,17-18,20,22H,11H2 > C1=NC2=C(N1C3C4C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O4)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O4)O)NC(=NC2=O)N $$$$ SDF file of DB02837 O4-Sulfonylgalactose 16 16 0 0 0 0 999 V2000 1.3396 -1.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -0.6703 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3396 -0.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 0.5672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0541 0.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.9797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6252 1.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 0.5672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8038 0.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.2578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8038 -0.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -0.2578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 0.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 0.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 M END > DB02837 > O4-Sulfonylgalactose > C6H11O9S- > 259.2111 > 259.0124 > (3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-olate > InChI=1/C6H11O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-9H,1H2,(H,11,12,13)/q-1/t2-,3-,4-,5+,6?/m1/s1/f/h11H > C(C1C(C(C(C(O1)[O-])O)O)OS(=O)(=O)O)O > C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)[O-])O)O)OS(=O)(=O)O)O $$$$ SDF file of DB02838 3,4-Dihydro-2h-Pyrrolium-5-Carboxylate 8 8 0 0 0 0 999 V2000 -1.4327 0.2336 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7986 -0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9387 -1.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 -0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 -0.4677 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3094 0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 M CHG 2 1 -1 5 1 M END > DB02838 > 3,4-Dihydro-2h-Pyrrolium-5-Carboxylate > C5H7NO2 > 113.1146 > 113.0477 > 4,5-dihydro-3H-pyrrole-2-carboxylic acid > InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/f/h7H > C1CC(=NC1)C(=O)O > C1CC(=NC1)C(=O)O $$$$ SDF file of DB02839 2,4-Dihydroxybenzoic Acid 11 11 0 0 0 0 999 V2000 -0.5846 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 10 11 1 0 0 0 0 M END > DB02839 > 2,4-Dihydroxybenzoic Acid > C7H6O4 > 154.1201 > 154.0266 > 2,4-dihydroxybenzoic acid > InChI=1/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)/f/h10H > C1=CC(=C(C=C1O)O)C(=O)O > C1=CC(=C(C=C1O)O)C(=O)O $$$$ SDF file of DB02840 4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid 27 30 0 0 0 0 999 V2000 0.8527 -3.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 -3.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 -2.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 -1.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 -0.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 0.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0596 -1.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 -2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 -2.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 -0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7582 -0.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 0.1785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 0.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7902 1.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 2.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 1.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 1.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 2.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 1.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 1.9485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 0.6136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 3 9 4 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 14 18 4 0 0 0 0 11 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 4 0 0 0 0 26 27 4 0 0 0 0 19 27 4 0 0 0 0 M END > DB02840 > 4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid > C19H16N2O6 > 368.3401 > 368.1008 > (5Z)-4-(1,3-benzodioxol-5-yl)-5-(3-ethyl-4-hydroxy-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxylic acid > InChI=1/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,20-22H,2,8H2,1H3,(H,24,25)/b17-11-/f/h24H > CCC1=CC(=C2C(=C(NN2)C(=O)O)C3=CC4=C(C=C3)OCO4)C(=O)C=C1O > CCC1=C/C(=C/2\C(=C(NN2)C(=O)O)C3=CC4=C(C=C3)OCO4)/C(=O)C=C1O $$$$ SDF file of DB02841 [(2-Ethoxy-1-Naphthoyl)Amino]Methylboronic Acid 20 21 0 0 0 0 999 V2000 3.1794 0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 0.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 -1.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 -1.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 -1.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -2.2481 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 -1.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -3.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > DB02841 > [(2-Ethoxy-1-Naphthoyl)Amino]Methylboronic Acid > C14H16BNO4 > 273.0921 > 273.1172 > [(2-ethoxynaphthalene-1-carbonyl)amino]methylboronic acid > InChI=1/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)/f/h16H > B(CNC(=O)C1=C(C=CC2=CC=CC=C21)OCC)(O)O > B(CNC(=O)C1=C(C=CC2=CC=CC=C21)OCC)(O)O $$$$ SDF file of DB02842 Aminacrine 24 26 0 0 0 0 999 V2000 3.3044 -2.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -3.3516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -4.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -2.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -2.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -0.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -0.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 2.8359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 0.3609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 10 24 4 0 0 0 0 14 24 4 0 0 0 0 M END > DB02842 > Aminacrine > C13H10N2 > 194.2319 > 194.0844 > acridin-9-amine > InChI=1/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/f/h14H2 > C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N > C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N $$$$ SDF file of DB02843 Alpha-D-Glucose-1-Phosphate 16 16 0 0 0 0 999 V2000 0.1786 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1786 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8931 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 0.4125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5359 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9648 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9648 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > DB02843 > Alpha-D-Glucose-1-Phosphate > C6H13O9P > 260.1358 > 260.0297 > [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate > InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1/f/h11-12H > C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O $$$$ SDF file of DB02844 S-Adenosyl-1,8-Diamino-3-Thiooctane 29 31 0 0 0 0 999 V2000 5.9161 -1.6630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4950 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8276 -1.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 -1.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6528 -1.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 -0.7300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 -1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -0.5807 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4358 0.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 0.4993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7053 -0.1682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5303 -0.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 -0.8356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4753 -1.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 1.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 2.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 2.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 2.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 3.6013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6889 2.3638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6889 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 1.1263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5665 -2.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 -3.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 17 26 4 0 0 0 0 20 26 4 0 0 0 0 7 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > DB02844 > S-Adenosyl-1,8-Diamino-3-Thiooctane > C18H31N7O3S > 425.5488 > 425.2209 > (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1,8-diaminooctan-3-ylsulfanylmethyl)oxolane-3,4-diol > InChI=1/C18H31N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h9-12,14-15,18,26-27H,1-8,19-20H2,(H2,21,22,23)/t11?,12-,14-,15-,18-/m1/s1/f/h21H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSC(CCCCCN)CCN)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CSC(CCCCCN)CCN)O)O $$$$ SDF file of DB02845 Methylphosphinic Acid 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > DB02845 > Methylphosphinic Acid > CH4O2P+ > 79.015 > 78.9949 > hydroxy-methyl-oxophosphanium > InChI=1/CH3O2P/c1-4(2)3/h1H3/p+1/fCH4O2P/h2H/q+1 > C[P+](=O)O > C[P+](=O)O $$$$ SDF file of DB02846 Thioproline 8 8 0 0 0 0 999 V2000 -0.9387 1.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 -0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 0.0090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1998 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 -0.8169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 0.4677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 M END > DB02846 > Thioproline > C4H7NO2S > 133.1689 > 133.0197 > 1,3-thiazolidine-4-carboxylic acid > InChI=1/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/f/h6H > C1C(NCS1)C(=O)O > C1C(NCS1)C(=O)O $$$$ SDF file of DB02847 (2s,3r)-1-Amino-2-Methylbutane-2,3-Diol 8 7 0 0 0 0 999 V2000 -0.6252 -1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 -0.2578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3396 0.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 0.1547 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3232 0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 -0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 0.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > DB02847 > (2s,3r)-1-Amino-2-Methylbutane-2,3-Diol > C5H13NO2 > 119.1622 > 119.0946 > (2S,3R)-1-amino-2-methylbutane-2,3-diol > InChI=1/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5+/m1/s1 > CC(C(C)(CN)O)O > C[C@H]([C@](C)(CN)O)O $$$$ SDF file of DB02848 {4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol 30 33 0 0 0 0 999 V2000 3.2856 3.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 3.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 2.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 2.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 2.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 1.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 0.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 0.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4302 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4302 -1.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 -1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -1.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 -2.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 -2.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 -3.6108 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 -3.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 -4.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 -5.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 -2.8262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 0.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 0.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2856 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 16 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 4 0 0 0 0 18 24 4 0 0 0 0 10 25 4 0 0 0 0 6 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 4 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > DB02848 > {4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol > C22H22N4O3S > 422.5001 > 422.1413 > [4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol > InChI=1/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)/f/h25H > CCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C4=CSC(=N4)CO)OCC > CCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C4=CSC(=N4)CO)OCC $$$$ SDF file of DB02849 N-Pyridoxyl-1-Amino-Cyclopropanecarboxylic Acid-5-Monophosphate 22 23 0 0 0 0 999 V2000 -2.3661 1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7609 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 -0.2959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -0.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0547 -1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 -1.9779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -2.5386 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 -1.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 -3.1438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 -3.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 1.2399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 1.4837 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1062 1.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 1.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 1.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 2.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9728 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 1.5568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 12 21 4 0 0 0 0 2 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > DB02849 > N-Pyridoxyl-1-Amino-Cyclopropanecarboxylic Acid-5-Monophosphate > C12H17N2O7P > 332.2463 > 332.0773 > 1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopropane-1-carboxylic acid > InChI=1/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)/f/h16,18-19H > CC1=NC=C(C(=C1O)CNC2(CC2)C(=O)O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CNC2(CC2)C(=O)O)COP(=O)(O)O $$$$ SDF file of DB02850 (1-Tert-Butyl-5-Hydroxy-1h-Pyrazol-4-Yl)-(6-Methanesulfonyl-4'-Methoxy-2-Methyl-Biphenyl-3-Yl)-Methanone 31 33 0 0 0 0 999 V2000 3.7956 0.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -0.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -0.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 -0.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 -0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -1.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 -1.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0463 -0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 -1.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 -1.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6098 -2.4293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -1.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -2.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 -3.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 -0.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3434 0.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 1.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 1.8877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3434 2.1426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8283 1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6533 1.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 2.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 2.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 3.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 9 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 22 26 4 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END > DB02850 > (1-Tert-Butyl-5-Hydroxy-1h-Pyrazol-4-Yl)-(6-Methanesulfonyl-4'-Methoxy-2-Methyl-Biphenyl-3-Yl)-Methanone > C23H28N2O5S > 444.5438 > 444.1719 > 1-tert-butyl-4-({4-[hydroxy(methyl)hydroxysulfanyl]-3-(4-methoxyphenyl)-2-methylphenyl}carbonyl)-1H-pyrazol-5-ol > InChI=1/C23H28N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,24,28-29H,1-6H3 > CC1=C(C=CC(=C1C2=CC=C(C=C2)OC)S(C)(O)O)C(=O)C3=CNN(C3=O)C(C)(C)C > CC1=C(C=CC(=C1C2=CC=C(C=C2)OC)S(C)(O)O)C(=O)C3=CNN(C3=O)C(C)(C)C $$$$ SDF file of DB02851 Thiocamphor 11 12 0 0 0 0 999 V2000 0.3240 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 -0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 -1.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 -0.4733 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0398 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 0.0336 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2375 0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 1.5905 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 0.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 11 1 0 0 0 0 M END > DB02851 > Thiocamphor > C10H16S > 168.299 > 168.0973 > 1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione > InChI=1/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3 > CC1(C2CCC1(C(=S)C2)C)C > CC1(C2CCC1(C(=S)C2)C)C $$$$ SDF file of DB02852 Domoic Acid 22 22 0 0 0 0 999 V2000 -3.1478 0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -0.3019 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2730 -0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -0.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 -0.2289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7549 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -1.0914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 -0.3278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2603 0.2052 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3214 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0645 1.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 0.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 2.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 -0.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 0.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 -0.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6889 -0.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 -1.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4525 -0.4946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > DB02852 > Domoic Acid > C15H21NO6 > 311.3303 > 311.1369 > (2S,3S,4S)-3-(carboxymethyl)-4-[(2Z,4E,6R)-7-hydroxy-6-methyl-7-oxohepta-2,4-dien-2-yl]pyrrolidine-2-carboxylic acid > InChI=1/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1/f/h17,19,21H > CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O > C[C@H](\C=C\C=C(\C)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O $$$$ SDF file of DB02853 D-Proline 8 8 0 0 0 0 999 V2000 -0.9387 1.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 -0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 0.0090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1998 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 0.4677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 M END > DB02853 > D-Proline > C5H9NO2 > 115.1305 > 115.0633 > (2R)-pyrrolidine-2-carboxylic acid > InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/f/h7H > C1CC(NC1)C(=O)O > C1C[C@@H](NC1)C(=O)O $$$$ SDF file of DB02854 Aetiocholanolone 21 24 0 0 0 0 999 V2000 -0.8964 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -0.3244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6108 0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -1.1494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0398 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -1.1494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1819 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 -0.3244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1819 0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1819 0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.9131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1883 1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0317 -0.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 1.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB02854 > Aetiocholanolone > C19H30O2 > 290.4403 > 290.2246 > (3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one > InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 > CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O > C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O $$$$ SDF file of DB02855 N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline 56 57 0 1 0 0 0 0 0999 V2000 5.5981 -1.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 0.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3333 4.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7981 2.7142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.4136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.9136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 4.0014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9641 1.9136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3301 4.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0211 4.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.4136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0981 -0.5864 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8301 2.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0981 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5902 3.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7361 3.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2653 5.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9366 5.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 3.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 4.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 5.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3949 5.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 2.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 -0.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 -2.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 0.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 1.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8335 1.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 4.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 3.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 3.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 2.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 1.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9230 4.1699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.4155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 22 1 0 0 0 0 4 51 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 11 8 1 1 0 0 0 8 19 1 0 0 0 0 8 39 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 9 48 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 1 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 6 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 18 23 1 6 0 0 0 18 38 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > DB02855 > N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline > C18H29N3O6 > 383.4394 > 383.2056 > (2S)-1-[(2S,3S)-3-methyl-2-[[(3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid > InChI=1/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14u/m0/s1/f/h19-20,25H > CCCNC(=O)C1C(O1)C(=O)NC(C(C)CC)C(=O)N2CCCC2C(=O)O > CCCNC(=O)[C@@H]1C(O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O $$$$ SDF file of DB02856 Methyl-Carbamic Acid Ethyl Ester 7 6 0 0 0 0 999 V2000 1.8656 0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 0.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 -0.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 0.4683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > DB02856 > Methyl-Carbamic Acid Ethyl Ester > C4H9NO2 > 103.1198 > 103.0633 > ethyl N-methylcarbamate > InChI=1/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)/f/h5H > CCOC(=O)NC > CCOC(=O)NC $$$$ SDF file of DB02857 Guanosine 20 22 0 0 0 0 999 V2000 2.5295 -0.2413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 -0.2413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -0.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -1.7337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 -1.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 -1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 -2.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -1.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 0.3858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1686 1.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 1.7206 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3985 2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 2.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4381 1.4657 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1055 1.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4381 0.6407 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1055 0.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > DB02857 > Guanosine > C10H13N5O5 > 283.2407 > 283.0917 > 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one > InChI=1/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1/f/h13H,11H2 > C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=O)N $$$$ SDF file of DB02858 3-(4-Benzenesulfonyl-Thiophene-2-Sulfonylamino)-Phenylboronic Acid 27 29 0 0 0 0 999 V2000 -1.9166 -0.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 -1.2411 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -1.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -2.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 -3.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 -3.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 -2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 -2.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 -1.3397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 -1.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -1.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 -0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 -0.3001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 1.5645 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 1.3095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 1.8194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 2.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 2.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 3.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 3.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 3.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 2.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -1.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 13 17 4 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 8 27 4 0 0 0 0 4 27 4 0 0 0 0 M END > DB02858 > 3-(4-Benzenesulfonyl-Thiophene-2-Sulfonylamino)-Phenylboronic Acid > C16H14BNO6S3 > 423.2915 > 423.0076 > [3-[(4-phenylsulfonylthiophen-2-yl)sulfonylamino]phenyl]boronic acid > InChI=1/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H > B(C1=CC(=CC=C1)NS(=O)(=O)C2=CC(=CS2)S(=O)(=O)C3=CC=CC=C3)(O)O > B(C1=CC(=CC=C1)NS(=O)(=O)C2=CC(=CS2)S(=O)(=O)C3=CC=CC=C3)(O)O $$$$ SDF file of DB02859 Soraphen A 37 39 0 0 0 0 999 V2000 -2.2263 2.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 2.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 2.0442 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5498 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 0.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -0.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -1.4858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1643 -1.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -2.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -1.4593 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9774 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -0.6348 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9230 -0.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 -0.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 0.6830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0542 1.4390 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7642 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 2.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 2.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2258 2.3674 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3303 3.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 3.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 1.0564 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8141 1.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 0.6346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1631 1.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -0.1850 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1316 -0.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5663 -0.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 -2.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 -2.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -2.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 -3.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4865 -3.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0281 -2.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 14 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 8 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 32 37 4 0 0 0 0 M END > DB02859 > Soraphen A > C29H44O8 > 520.6549 > 520.3036 > (1S,2S,3E,5R,6S,11S,14S,16R,17S,18S)-15,17-dihydroxy-5,6,16-trimethoxy-2,14,18-trimethyl-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-13-one > InChI=1/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29?/m0/s1 > CC1C=CC(C(CCCCC(OC(=O)C(C2(C(C(C(C1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC > C[C@H]1\C=C\[C@H]([C@H](CCCC[C@H](OC(=O)[C@H](C2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC $$$$ SDF file of DB02860 Calyculin A 70 72 0 0 0 0 999 V2000 0.8540 -5.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -6.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -5.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 -5.5585 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8640 -4.9455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6710 -5.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -4.1608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8021 -3.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 -3.7193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 -2.7631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 -0.7523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5623 -0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 0.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 2.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 3.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 4.1626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0992 3.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 4.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8021 5.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 5.5603 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8640 6.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 4.9472 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9681 5.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 3.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 3.9368 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1609 3.3237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9060 2.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.9259 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2650 2.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 1.1413 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3961 0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7551 0.5282 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5621 0.6998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -0.2564 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6932 -0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 -0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9903 -1.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 -2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 -2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 -3.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 -3.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -4.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 -5.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 -4.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 -5.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -6.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 -7.0734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 3.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 4.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 4.7437 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5341 5.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 4.5944 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 5.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 4.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 4.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 5.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 5.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 5.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 0.6998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 -6.3432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3739 -6.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 -6.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 3 0 0 0 0 33 56 1 0 0 0 0 56 57 1 0 0 0 0 32 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 2 0 0 0 0 58 64 1 0 0 0 0 25 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 19 67 4 0 0 0 0 16 67 4 0 0 0 0 4 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 M END > DB02860 > Calyculin A > C50H81N4O15P > 1009.1697 > 1008.5436 > [(2R,3R,5S,7R,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-7-[(E)-3-[2-[(2S)-4-[[(2S,3S,4S)-4-dimethylamino-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate > InChI=1/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34+,35+,37-,38-,39-,40+,41-,42+,43-,44-,45+,46-,50-/m0/s1/f/h52,61-62H > CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O > C[C@@H]1[C@H](C[C@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@@H](C)[C@@H]([C@H](C)\C=C(/C)\C(=C\C=C\C(=C/C#N)\C)\C)O)O)OC)OP(=O)(O)O)(C)C)O[C@@H]1C\C=C\C3=COC(=N3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O $$$$ SDF file of DB02861 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide 23 24 0 0 0 0 999 V2000 -0.1690 -3.2283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -3.2283 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -3.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -4.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -2.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 -1.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 -1.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 0.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 0.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 0.4842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 1.3092 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 2.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 2.9592 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 2.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 3.7842 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 2.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 15 23 4 0 0 0 0 M END > DB02861 > 4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide > C14H11F3N2O3S > 344.309 > 344.0442 > 4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide > InChI=1/C14H11F3N2O3S/c15-11-5-8(6-12(16)13(11)17)7-19-14(20)9-1-3-10(4-2-9)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)/f/h19H,18H2 > C1=CC(=CC=C1C(=O)NCC2=CC(=C(C(=C2)F)F)F)S(=O)(=O)N > C1=CC(=CC=C1C(=O)NCC2=CC(=C(C(=C2)F)F)F)S(=O)(=O)N $$$$ SDF file of DB02862 Gluco-Phenylimidazole 20 22 0 0 0 0 999 V2000 0.5177 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9466 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6611 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6611 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2321 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 0.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -0.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 3 14 1 0 0 0 0 10 14 4 0 0 0 0 12 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 M END > DB02862 > Gluco-Phenylimidazole > C14H16N2O4 > 276.2878 > 276.111 > (5R,6R,7S,8S)-5-(hydroxymethyl)-2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-f]pyridine-6,7,8-triol > InChI=1/C14H16N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,17-20H,7H2/t10-,11-,12+,13-/m1/s1 > C1=CC=C(C=C1)C2=CN3C(C(C(C(C3=N2)O)O)O)CO > C1=CC=C(C=C1)C2=CN3[C@@H]([C@H]([C@@H]([C@H](C3=N2)O)O)O)CO $$$$ SDF file of DB02863 Alpha Chlorophyll A 65 73 0 0 0 0 999 V2000 4.2566 3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 4.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 4.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 5.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 5.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 4.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 5.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 4.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 4.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 3.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 3.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 2.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 1.8089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4136 1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1837 1.3554 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5691 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 0.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 0.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 -0.5853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 -1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 -1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -2.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 -3.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 -3.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 -4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 -4.9782 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6471 -4.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7635 -5.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -6.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 -7.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9441 -7.6298 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7098 -7.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 -8.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 -8.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 -9.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0075 -10.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7733 -9.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 -11.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 1.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 2.6397 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9160 3.4041 0.0000 Mg 0 0 3 0 0 0 0 0 0 0 0 0 1.5737 2.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 2.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 2.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 3.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 4.0285 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4536 3.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 0.7332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 0.9634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4797 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 -0.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -0.7486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9752 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 1.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 4.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 4.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 5.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 6.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 6.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 15 41 1 0 0 0 0 41 42 2 0 0 0 0 12 42 1 0 0 0 0 42 43 1 0 0 0 0 9 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 3 47 1 0 0 0 0 47 48 2 0 0 0 0 6 48 1 0 0 0 0 43 48 1 0 0 0 0 45 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 53 58 1 0 0 0 0 41 58 1 0 0 0 0 58 59 2 0 0 0 0 44 59 1 0 0 0 0 50 59 1 0 0 0 0 49 60 1 0 0 0 0 10 61 4 0 0 0 0 61 62 1 0 0 0 0 61 63 4 0 0 0 0 8 63 4 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 M CHG 2 42 1 48 1 M END > DB02863 > Alpha Chlorophyll A > C55H74MgN4O5+2 > 895.5049 > 894.551 > 17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-(3-oxo-3-{[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25$l^{5},26$l^{5},27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium) > InChI=1/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p+1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1/fC55H74N4O5.Mg/h57-58H;/q;m/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-; > CCC1=C(C2=[NH+]C1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=[NH+]5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C.[Mg+2] > CCC1=C(C2=[NH+]C1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=[NH+]5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Mg+2] $$$$ SDF file of DB02864 Biliverdin Ix Gamma Chromophore 43 46 0 0 0 0 999 V2000 -0.1400 -3.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 -2.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 -2.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 -3.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -3.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 -3.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 -4.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 -1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 -0.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 -1.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 -1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -1.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 -0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -0.0421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 1.4227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 1.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 0.1358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 -0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 -1.2421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 -0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 1.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 2.4004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 2.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 2.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 3.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 3.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 3.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6427 0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 1.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 -0.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 20 34 1 0 0 0 0 34 35 2 0 0 0 0 18 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 16 39 4 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 39 42 4 0 0 0 0 14 42 4 0 0 0 0 42 43 1 0 0 0 0 M END > DB02864 > Biliverdin Ix Gamma Chromophore > C33H34N4O6 > 582.6463 > 582.2478 > 3-[5-[(Z)-[(5Z)-5-[[5-[(Z)-[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-ylidene]methyl]-4-ethenyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethenyl-3-methylpyrrol-2-ylidene]methyl]-4-methyl-2-oxopyrrol-3-yl]propanoic acid > InChI=1/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,43)(H,38,39)(H,40,41)/b24-13-,27-15-,28-14-/f/h37-38,40H > CC1=C(C(=O)NC1=CC2=C(C(=C(N2)C=C3C(=C(C(=CC4=NC(=O)C(=C4C)CCC(=O)O)N3)C)C=C)C)C=C)CCC(=O)O > CC\1=C(C(=O)N/C1=C\C2=C(C(=C(N2)\C=C/3\C(=C(/C(=C/C4=NC(=O)C(=C4C)CCC(=O)O)/N3)C)C=C)C)C=C)CCC(=O)O $$$$ SDF file of DB02865 Glucosamine 4-Phosphate 16 16 0 0 0 0 999 V2000 0.4019 -2.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -1.3664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1164 -0.9539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8308 -1.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -0.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 0.2836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4019 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 1.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -0.1289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0271 0.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 1.1086 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8521 1.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 1.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 1.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -0.9539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0271 -1.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 9 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > DB02865 > Glucosamine 4-Phosphate > C6H14NO8P > 259.151 > 259.0457 > [(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] dihydrogen phosphate > InChI=1/C6H14NO8P/c7-3-4(9)5(15-16(11,12)13)2(1-8)14-6(3)10/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1/f/h11-12H > C(C1C(C(C(C(O1)O)N)O)OP(=O)(O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)OP(=O)(O)O)O $$$$ SDF file of DB02866 Dansylamide 17 18 0 0 0 0 999 V2000 0.0420 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 -1.7471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 1.5529 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 1.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 2.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 M END > DB02866 > Dansylamide > C12H14N2O2S > 250.3168 > 250.0776 > 5-dimethylaminonaphthalene-1-sulfonamide > InChI=1/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)/f/h13H2 > CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N > CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N $$$$ SDF file of DB02867 D-Mannose 1-Phosphate 16 16 0 0 0 0 999 V2000 0.1786 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1786 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8931 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 0.4125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5359 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9648 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9648 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > DB02867 > D-Mannose 1-Phosphate > C6H13O9P > 260.1358 > 260.0297 > [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate > InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1/f/h11-12H > C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O)O $$$$ SDF file of DB02868 3"-(Beta-Chloroethyl)-2",4"-Dioxo-3, 5"-Spiro-Oxazolidino-4-Deacetoxy-Vinblastine 59 68 0 0 0 0 999 V2000 1.3728 -5.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 -4.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 -4.2013 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2590 -4.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 -3.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 -2.4976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2023 -3.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 -3.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -3.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -2.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 -1.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 -1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 -0.6353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4973 -0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8059 -2.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 -1.1426 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1777 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 -0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -0.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 0.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6944 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 -0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 0.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 1.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 1.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 2.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 2.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 1.7845 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9031 2.3011 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6146 1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 0.9579 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3436 1.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 -0.2948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 0.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 0.9002 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9889 0.5663 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5860 2.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 3.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 4.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 3.6717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 4.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 5.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 5.6103 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 2.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 3.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 -4.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 11 19 4 0 0 0 0 14 19 4 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 6 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 28 48 1 0 0 0 0 36 48 1 0 0 0 0 48 49 1 0 0 0 0 39 49 1 0 0 0 0 45 49 1 0 0 0 0 37 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 53 57 1 0 0 0 0 37 57 1 0 0 0 0 57 58 2 0 0 0 0 8 59 1 0 0 0 0 3 59 1 0 0 0 0 M END > DB02868 > 3"-(Beta-Chloroethyl)-2",4"-Dioxo-3, 5"-Spiro-Oxazolidino-4-Deacetoxy-Vinblastine > C46H56ClN5O7 > 826.4191 > 825.3868 > methyl 13-[4-(2-chloroethyl)-12'-ethyl-5'-methoxy-8'-methyl-8',16'-diazaspiro[1,4-oxazolidine-2,10'-pentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadecane]-2',4',6',13'-tetraene-3,5-dione]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraene-13-carboxylate > InChI=1/C46H56ClN5O7/c1-6-42-14-10-17-51-19-15-44(37(42)51)31-21-32(35(57-4)22-34(31)49(3)38(44)46(26-42)39(53)52(20-16-47)41(55)59-46)45(40(54)58-5)24-28-23-43(56,7-2)27-50(25-28)18-13-30-29-11-8-9-12-33(29)48-36(30)45/h8-12,14,21-22,28,37-38,48,56H,6-7,13,15-20,23-27H2,1-5H3/t28-,37-,38+,42-,43-,44+,45-,46+/m0/s1 > CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(CC1(C8N6C)C(=O)N(C(=O)O1)CCCl)(C=CC9)CC)OC)C(=O)OC)O > CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@](C[C@@]1([C@@H]8N6C)C(=O)N(C(=O)O1)CCCl)(C=CC9)CC)OC)C(=O)OC)O $$$$ SDF file of DB02869 3-Amino-5-Phenylpentane 12 12 0 0 0 0 999 V2000 1.0717 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 -1.8562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 M END > DB02869 > 3-Amino-5-Phenylpentane > C11H17N > 163.2594 > 163.1361 > (3R)-1-phenylpentan-3-amine > InChI=1/C11H17N/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,12H2,1H3/t11-/m1/s1 > CCC(CCC1=CC=CC=C1)N > CC[C@H](CCC1=CC=CC=C1)N $$$$ SDF file of DB02870 N-Allyl-Aniline 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 M END > DB02870 > N-Allyl-Aniline > C9H11N > 133.1903 > 133.0891 > N-prop-2-enylaniline > InChI=1/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2 > C=CCNC1=CC=CC=C1 > C=CCNC1=CC=CC=C1 $$$$ SDF file of DB02871 3-Butylthiolane 1-Oxide 10 10 0 0 0 0 999 V2000 -2.6577 -0.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 0.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1857 0.1314 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3541 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 -0.0131 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 0.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 10 1 0 0 0 0 M END > DB02871 > 3-Butylthiolane 1-Oxide > C8H16OS > 160.278 > 160.092 > (1S,3S)-3-butylthiolane 1-oxide > InChI=1/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10-/m0/s1 > CCCCC1CCS(=O)C1 > CCCC[C@H]1CC[S@](=O)C1 $$$$ SDF file of DB02872 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone 41 45 0 0 0 0 999 V2000 -2.3865 -1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 -1.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 -1.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 -2.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7304 -2.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 -3.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 -4.3543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 -4.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -3.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 -2.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5865 -1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 -0.9609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 -0.1359 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5865 0.1191 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1016 -0.5484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -0.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 -1.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 0.1661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 0.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3734 2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 3.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3734 3.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3734 0.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 1.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 3.2575 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7304 1.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7922 0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 1.8038 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 1.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 1.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 4 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 19 27 1 0 0 0 0 15 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 1 0 0 0 0 31 33 4 0 0 0 0 33 34 4 0 0 0 0 28 34 4 0 0 0 0 14 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 1 0 0 0 0 38 40 4 0 0 0 0 40 41 4 0 0 0 0 35 41 4 0 0 0 0 M END > DB02872 > Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone > C31H34Br2N4O4 > 686.4341 > 684.0947 > [(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone > InChI=1/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29+/m0/s1 > CCOC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCN(CC3)CCO)C4=CC=C(C=C4)Br)C5=CC=C(C=C5)Br > CCOC1=C(C=CC(=C1)OC)C2=N[C@H]([C@H](N2C(=O)N3CCN(CC3)CCO)C4=CC=C(C=C4)Br)C5=CC=C(C=C5)Br $$$$ SDF file of DB02873 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One 33 37 0 0 0 0 999 V2000 0.3031 -4.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 -1.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 1.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 1.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 5 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 19 4 0 0 0 0 13 19 4 0 0 0 0 14 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 20 26 4 0 0 0 0 26 27 1 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 M END > DB02873 > 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One > C24H20Cl2F2N4O > 489.3446 > 488.0982 > 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one > InChI=1/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)/f/h30H > C1CN(CCN1)C2=CC3=C(CNC(=O)N3C4=C(C=CC=C4Cl)Cl)C(=C2)C5=C(C=C(C=C5)F)F > C1CN(CCN1)C2=CC3=C(CNC(=O)N3C4=C(C=CC=C4Cl)Cl)C(=C2)C5=C(C=C(C=C5)F)F $$$$ SDF file of DB02875 CRA_1802 20 22 0 0 0 0 999 V2000 2.8816 -1.5056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8816 -0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 -0.2681 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1671 -0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 0.8118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -0.5231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 -0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 -0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0064 1.5733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0064 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 -1.2846 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 19 20 1 0 0 0 0 M CHG 2 3 1 20 -1 M END > DB02875 > CRA_1802 > C14H12FN4O+ > 271.2697 > 271.0995 > 2-[5-(amino-azaniumylidenemethyl)-2H-benzimidazol-1-ium-2-yl]-4-fluorophenolate > InChI=1/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,14,20H,(H3,16,17)/p+1/fC14H12FN4O/h20h,18H,16-17H2/q+1 > C1=CC2=[NH+]C(N=C2C=C1C(=[NH2+])N)C3=C(C=CC(=C3)F)[O-] > C1=CC2=[NH+]C(N=C2C=C1C(=[NH2+])N)C3=C(C=CC(=C3)F)[O-] $$$$ SDF file of DB02876 3-(4-Carbamoyl-1-Carboxy-2-Methylsulfonyl-Buta-1,3-Dienylamino)-Indolizine-2-Carboxylic Acid 26 27 0 0 0 0 999 V2000 -1.3228 2.7933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 3.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 2.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 1.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 0.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 1.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 1.9101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 2.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 2.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 -0.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 -1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 -1.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 -1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 -1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 -2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 -2.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 -2.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 0.6109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 -0.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 13 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > DB02876 > 3-(4-Carbamoyl-1-Carboxy-2-Methylsulfonyl-Buta-1,3-Dienylamino)-Indolizine-2-Carboxylic Acid > C16H14N3O6S- > 376.3639 > 376.0603 > (E,2Z)-5-amino-2-[1-[(2-formylindolizin-3-yl)amino]-2-hydroxy-2-oxoethylidene]-5-oxopent-3-ene-1-sulfinate > InChI=1/C16H15N3O6S/c17-13(21)5-4-10(9-26(24)25)14(16(22)23)18-15-11(8-20)7-12-3-1-2-6-19(12)15/h1-8,18H,9H2,(H2,17,21)(H,22,23)(H,24,25)/p-1/b5-4+,14-10-/fC16H14N3O6S/h22H,17H2/q-1 > C1=CC2=CC(=C(N2C=C1)NC(=C(CS(=O)[O-])C=CC(=O)N)C(=O)O)C=O > C1=CC2=CC(=C(N2C=C1)N/C(=C(\CS(=O)[O-])/C=C/C(=O)N)/C(=O)O)C=O $$$$ SDF file of DB02877 TTNPB 26 28 0 0 0 0 999 V2000 0.3023 -0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 -1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 -1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5891 -0.9995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 -2.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1267 1.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1267 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5556 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3118 -0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 -0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5556 1.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 2.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3118 2.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > DB02877 > TTNPB > C24H28O2 > 348.4779 > 348.2089 > 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid > InChI=1/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+/f/h25H > CC(=CC1=CC=C(C=C1)C(=O)O)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C > C/C(=C\C1=CC=C(C=C1)C(=O)O)/C2=CC3=C(C=C2)C(CCC3(C)C)(C)C $$$$ SDF file of DB02878 3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid 16 15 0 0 0 0 999 V2000 -1.2503 -2.0109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.0516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2503 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 0.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1786 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 1.7016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 0.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB02878 > 3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid > C10H20N2O4 > 232.2768 > 232.1423 > (3R,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid > InChI=1/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1/f/h13,15H > C(CC(=O)O)C(CN)C(CCN)CC(=O)O > C(CC(=O)O)[C@H](CN)[C@H](CCN)CC(=O)O $$$$ SDF file of DB02879 2,3-Di-O-Sulfo-Alpha-D-Glucopyranose 20 20 0 0 0 0 999 V2000 0.8574 -2.8050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -2.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -1.5675 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8574 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -0.3300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5718 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 0.0825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1429 0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 1.3200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 2.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2699 0.6055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.3300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2860 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 0.9075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -1.1550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2860 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 13 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > DB02879 > 2,3-Di-O-Sulfo-Alpha-D-Glucopyranose > C6H12O12S2 > 340.2823 > 339.977 > [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate > InChI=1/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3-,4+,5-,6+/m1/s1/f/h10,13H > C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O)(=O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OS(=O)(=O)O)OS(=O)(=O)O)O)O $$$$ SDF file of DB02880 N-[1-(4-Bromophenyl)Ethyl]-5-Fluoro Salicylamide 20 21 0 0 0 0 999 V2000 -0.8574 -1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.9487 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1429 -0.1237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -0.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 2.7638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 1.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 1.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -2.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -2.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -2.5988 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -1.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 14 20 4 0 0 0 0 M END > DB02880 > N-[1-(4-Bromophenyl)Ethyl]-5-Fluoro Salicylamide > C15H13BrFNO2 > 338.1716 > 337.0114 > N-[(1R)-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide > InChI=1/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m1/s1/f/h18H > CC(C1=CC=C(C=C1)Br)NC(=O)C2=C(C=CC(=C2)F)O > C[C@H](C1=CC=C(C=C1)Br)NC(=O)C2=C(C=CC(=C2)F)O $$$$ SDF file of DB02881 4-(4-Hydroxy-3-Isopropylphenylthio)-2-Isopropylphenol 21 22 0 0 0 0 999 V2000 -2.3816 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.0018 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 -0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 -0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 8 14 4 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 6 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 4 20 4 0 0 0 0 20 21 1 0 0 0 0 M END > DB02881 > 4-(4-Hydroxy-3-Isopropylphenylthio)-2-Isopropylphenol > C18H22O2S > 302.4311 > 302.1341 > 4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-2-propan-2-ylphenol > InChI=1/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3 > CC(C)C1=C(C=CC(=C1)SC2=CC(=C(C=C2)O)C(C)C)O > CC(C)C1=C(C=CC(=C1)SC2=CC(=C(C=C2)O)C(C)C)O $$$$ SDF file of DB02882 Cyanocinnoline 28 31 0 0 0 0 999 V2000 3.2917 1.5763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 1.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 2.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 2.8138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 2.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 2.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 2.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 1.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 1.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 0.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 -1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 -0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 -0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 -1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 -2.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 -2.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 -3.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 -3.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -3.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -2.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 16 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 M END > DB02882 > Cyanocinnoline > C24H20N4 > 364.4424 > 364.1688 > [4-[3,3-di(phenyl)prop-2-enylideneamino]cinnolin-3-yl]methanamine > InChI=1/C24H20N4/c25-17-23-24(21-13-7-8-14-22(21)27-28-23)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16H,17,25H2/b26-16+ > C1=CC=C(C=C1)C(=CC=NC2=C(N=NC3=CC=CC=C32)CN)C4=CC=CC=C4 > C1=CC=C(C=C1)C(=CC=NC2=C(N=NC3=CC=CC=C32)CN)C4=CC=CC=C4 $$$$ SDF file of DB02883 2',3'-Dideoxycytidine-5'-Monophosphate 19 20 0 0 0 0 999 V2000 -0.9179 -3.6260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 -2.6698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 -1.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1531 -1.2721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -2.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 -0.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8865 -0.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 0.8474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1531 1.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 2.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 3.0297 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 2.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 3.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 3.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 0.1799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 12 19 1 0 0 0 0 9 19 1 0 0 0 0 M END > DB02883 > 2',3'-Dideoxycytidine-5'-Monophosphate > C9H14N3O6P > 291.1977 > 291.062 > [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1/f/h14-15H,10H2 > C1CC(OC1COP(=O)(O)O)N2C=CC(=NC2=O)N > C1C[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=NC2=O)N $$$$ SDF file of DB02884 Beta-Cyclohexyl-Alanine 12 12 0 0 0 0 999 V2000 1.0717 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB02884 > Beta-Cyclohexyl-Alanine > C9H17NO2 > 171.2368 > 171.1259 > (2S)-2-amino-3-cyclohexylpropanoic acid > InChI=1/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1/f/h11H > C1CCC(CC1)CC(C(=O)O)N > C1CCC(CC1)C[C@@H](C(=O)O)N $$$$ SDF file of DB02885 4-Imino-5-Methidyl-2-Trifluoromethylpyrimidine 12 12 0 0 0 0 999 V2000 0.7059 -1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 -1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 M END > DB02885 > 4-Imino-5-Methidyl-2-Trifluoromethylpyrimidine > C6H4F3N3 > 175.1113 > 175.0357 > 5-methylidene-2-(trifluoromethyl)pyrimidin-4-imine > InChI=1/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2/b10-4- > C=C1C=NC(=NC1=N)C(F)(F)F > C=C1C=NC(=NC1=N)C(F)(F)F $$$$ SDF file of DB02886 Dmp450(Inhibitor of Dupont Merck) 40 44 0 0 0 0 999 V2000 0.7156 -3.8038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 -2.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -2.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 -1.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -1.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -0.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -0.1459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6749 -0.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 0.6584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -0.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 -1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 -0.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 1.3035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0571 2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 2.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 2.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 2.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 1.3035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4838 2.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 0.6584 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4446 0.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4567 -0.1459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1017 -0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 -0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4056 0.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5147 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 13 19 4 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 8 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 34 39 4 0 0 0 0 6 40 4 0 0 0 0 2 40 4 0 0 0 0 M END > DB02886 > Dmp450(Inhibitor of Dupont Merck) > C33H38N4O3 > 538.6798 > 538.2944 > (4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-bis(phenylmethyl)-1,3-diazepane-2,5,6-triol > InChI=1/C33H38N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-33,38-40H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1 > C1=CC=C(C=C1)CC2C(C(C(N(C(N2CC3=CC(=CC=C3)N)O)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O > C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(N2CC3=CC(=CC=C3)N)O)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O $$$$ SDF file of DB02887 2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Triphosphate 28 29 0 0 0 0 999 V2000 -1.2043 -3.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 -1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -1.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -0.2468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0139 0.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 0.8332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3464 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 0.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 1.4675 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.5898 2.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 1.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 1.6168 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.8314 2.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 0.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 1.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 0.4608 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 0.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 0.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -0.3597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 1.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 -1.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -0.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 -1.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 -2.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 -3.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 7 22 1 0 0 0 0 22 23 2 0 0 0 0 5 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > DB02887 > 2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Triphosphate > C10H17N2O13P3+2 > 466.1689 > 465.9943 > dihydroxy-oxophosphanium; hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-oxophosphanium; phosphoric acid > InChI=1/C10H10N2O6P.H3O4P.HO3P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(18-8)5-17-19(15)16;1-5(2,3)4;1-4(2)3/h2-4,7-8H,5H2,1H3;(H3,1,2,3,4);(H-,1,2,3)/q-1;;/p+3/t7-,8+;;/m0../s1/fC10H12N2O6P.H3O4P.H2O3P/h11,15H;1-3H;1-2H/q+1;;+1 > CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO[P+](=O)O.O[P+](=O)O.OP(=O)(O)O > CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO[P+](=O)O.O[P+](=O)O.OP(=O)(O)O $$$$ SDF file of DB02888 FKB-001 87 90 0 1 0 0 0 0 0999 V2000 3.5981 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -6.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -7.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 17 3 1 1 0 0 0 4 16 2 0 0 0 0 5 18 2 0 0 0 0 6 31 1 0 0 0 0 6 43 1 0 0 0 0 7 32 1 0 0 0 0 7 44 1 0 0 0 0 8 37 1 0 0 0 0 8 45 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 36 1 0 0 0 0 10 42 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 6 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 55 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 23 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 24 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 27 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 28 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 28 36 2 0 0 0 0 29 32 1 0 0 0 0 29 68 1 0 0 0 0 30 31 2 0 0 0 0 30 69 1 0 0 0 0 31 37 1 0 0 0 0 32 37 2 0 0 0 0 33 38 1 0 0 0 0 33 70 1 0 0 0 0 34 39 2 0 0 0 0 34 71 1 0 0 0 0 35 40 2 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 38 41 2 0 0 0 0 38 74 1 0 0 0 0 39 41 1 0 0 0 0 39 75 1 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 M END > DB02888 > FKB-001 > C35H42F2N2O6 > 624.7146 > 624.3011 > [(4S)-1-phenyl-7-pyridin-3-ylheptan-4-yl] (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate > InChI=1/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1 > COC1=CC(=CC(=C1OC)OC)C(C(=O)N2CCCCC2C(=O)OC(CCCC3=CC=CC=C3)CCCC4=CN=CC=C4)(F)F > COC1=CC(=CC(=C1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCC3=CC=CC=C3)CCCC4=CN=CC=C4)(F)F $$$$ SDF file of DB02889 4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose 33 35 0 0 0 0 999 V2000 0.0866 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -0.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8011 -0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 0.3125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5155 0.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 0.3125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2300 -0.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5155 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 -0.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9445 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -0.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3734 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 0.7250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9445 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 0.7250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0866 1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 0.3125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3423 0.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 -0.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3423 -0.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -0.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0568 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 0.3125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2002 0.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 -0.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2002 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 -0.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7713 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > DB02889 > 4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose > C19H33NO13 > 483.4642 > 483.1952 > (2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol > InChI=1/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5-,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-/m1/s1 > CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)NC3C=C(C(C(C3O)O)O)CO > C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)N[C@H]3C=C([C@H]([C@@H]([C@H]3O)O)O)CO $$$$ SDF file of DB02890 6-Hydroxyuridine-5'-Phosphate 22 23 0 0 0 0 999 V2000 -0.5872 -2.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -1.2885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4524 -1.0336 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1198 -1.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 -0.2086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3323 0.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8172 -0.6211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6422 -0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 0.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 0.0934 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 -0.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 0.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 0.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 0.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 -0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 -0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 0.4257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4547 1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 1.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 1.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > DB02890 > 6-Hydroxyuridine-5'-Phosphate > C9H13N2O10P > 340.1807 > 340.0308 > [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1/f/h10,17-18H > C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)O > C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O $$$$ SDF file of DB02891 Tricyclazole 13 15 0 0 0 0 999 V2000 0.0036 -1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 -0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -1.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 1.1246 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6317 0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 1.1246 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9012 0.4572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 -0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6317 0.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 -0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 8 12 4 0 0 0 0 12 13 4 0 0 0 0 2 13 4 0 0 0 0 6 13 4 0 0 0 0 M CHG 1 9 1 M END > DB02891 > Tricyclazole > C9H8N3S+ > 190.2449 > 190.0439 > 8-methyl-3H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-9-ium > InChI=1/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3/p+1/fC9H8N3S/h11H/q+1 > CC1=C2C(=CC=C1)SC3=[N+]2C=NN3 > CC1=C2C(=CC=C1)SC3=[N+]2C=NN3 $$$$ SDF file of DB02892 L-2-Amino-6-Methylene-Pimelic Acid 13 12 0 0 0 0 999 V2000 1.4289 1.0154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB02892 > L-2-Amino-6-Methylene-Pimelic Acid > C8H13NO4 > 187.1931 > 187.0845 > (2S)-2-amino-6-methylideneheptanedioic acid > InChI=1/C8H13NO4/c1-5(7(10)11)3-2-4-6(9)8(12)13/h6H,1-4,9H2,(H,10,11)(H,12,13)/t6-/m0/s1/f/h10,12H > C=C(CCCC(C(=O)O)N)C(=O)O > C=C(CCC[C@@H](C(=O)O)N)C(=O)O $$$$ SDF file of DB02893 D-Methionine 9 8 0 0 0 0 999 V2000 2.3816 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.2292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4763 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB02893 > D-Methionine > C5H11NO2S > 149.2113 > 149.051 > (2R)-2-amino-4-methylsulfanylbutanoic acid > InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1/f/h7H > CSCCC(C(=O)O)N > CSCC[C@H](C(=O)O)N $$$$ SDF file of DB02894 Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester 22 24 0 0 0 0 999 V2000 2.5361 0.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 0.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 -0.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 0.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 0.6040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2361 1.0165 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4076 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 1.9097 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 2.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 2.7142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5636 1.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 0.6040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9505 -0.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 -0.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -0.2210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4196 -1.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 -1.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 -2.2274 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 -2.2861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 -2.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 -3.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 2 0 0 0 0 15 22 1 0 0 0 0 2 22 1 0 0 0 0 M END > DB02894 > Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester > C9H15NO10S2 > 361.3461 > 361.0137 > (11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4$l^{6}-thiatricyclo[7.3.0.0^{2,6}]dodecan-9-yl)methyl sulfamate > InChI=1/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1/f/h10H2 > CC1(OC2C3C(COC2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C > CC1(O[C@H]2[C@H]3[C@@H](CO[C@]2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C $$$$ SDF file of DB02895 3-(Prop-2-Ene-1-Sulfinyl)-Propene-1-Thiol 9 8 0 0 0 0 999 V2000 2.5393 -0.1175 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 -0.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 0.1175 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 0.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > DB02895 > 3-(Prop-2-Ene-1-Sulfinyl)-Propene-1-Thiol > C6H10OS2 > 162.275 > 162.017 > (E)-3-[(R)-prop-2-enylsulfinyl]prop-1-ene-1-thiol > InChI=1/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1 > C=CCS(=O)CC=CS > C=CC[S@@](=O)C\C=C\S $$$$ SDF file of DB02896 Methylthioinosine 20 22 0 0 0 0 999 V2000 1.8508 -2.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -2.5719 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -1.3344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -0.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 -0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -0.2545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 -0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -1.5894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 -1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 0.5301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1328 1.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 1.8650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3628 2.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 2.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4024 1.6101 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0698 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4024 0.7851 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0698 0.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 3 11 4 0 0 0 0 7 11 4 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > DB02896 > Methylthioinosine > C11H14N4O4S > 298.3183 > 298.0736 > (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol > InChI=1/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1 > CSC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O > CSC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O $$$$ SDF file of DB02897 Acetylphosphate 8 7 0 0 0 0 999 V2000 0.5577 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 -0.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -0.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 -0.2229 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 -1.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 0.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -0.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 M END > DB02897 > Acetylphosphate > C2H5O5P > 140.0319 > 139.9875 > phosphono acetate > InChI=1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/f/h4-5H > CC(=O)OP(=O)(O)O > CC(=O)OP(=O)(O)O $$$$ SDF file of DB02898 5-{[(2-Amino-9h-Purin-6-Yl)Oxy]Methyl}-2-Pyrrolidinone 18 20 0 0 0 0 999 V2000 1.8543 2.2505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 2.2505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 2.0929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 1.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 0.7580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 -0.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 -0.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 -1.4620 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9565 -1.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 -2.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 -2.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -3.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 -1.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 1.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 12 17 1 0 0 0 0 9 18 4 0 0 0 0 2 18 4 0 0 0 0 M END > DB02898 > 5-{[(2-Amino-9h-Purin-6-Yl)Oxy]Methyl}-2-Pyrrolidinone > C10H12N6O2 > 248.2413 > 248.1022 > (5R)-5-[(2-amino-7H-purin-6-yl)oxymethyl]pyrrolidin-2-one > InChI=1/C10H12N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H3,11,12,13,15,16)/t5-/m1/s1/f/h12,14H,11H2 > C1CC(=O)NC1COC2=NC(=NC3=C2NC=N3)N > C1CC(=O)N[C@H]1COC2=NC(=NC3=C2NC=N3)N $$$$ SDF file of DB02899 N-Carboxymethionine 12 11 0 0 0 0 999 V2000 2.7126 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -0.7831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 -0.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5425 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 -0.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8816 -0.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 -0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 0.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 -0.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 1.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 0.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB02899 > N-Carboxymethionine > 2-(carboxyamino)-4-(methylsulfanyl)butanoic acid $$$$ SDF file of DB02900 Alpha-D-Mannose-6-Phosphate 16 16 0 0 0 0 999 V2000 -0.8038 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -1.1344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0893 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 0.1031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6252 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 0.5156 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 -0.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8038 1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 0.1031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2327 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2327 -1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > DB02900 > Alpha-D-Mannose-6-Phosphate > C6H13O9P > 260.1358 > 260.0297 > [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate > InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m1/s1/f/h11-12H > C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB02901 Dihydrotestosterone 21 24 0 0 0 0 999 V2000 1.1883 1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.9131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5326 1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5326 -0.3244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5326 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -1.1494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6108 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -0.3244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8964 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0317 -0.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 1.1680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2866 1.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB02901 > Dihydrotestosterone > C19H30O2 > 290.4403 > 290.2246 > (5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one > InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 > CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C > C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C $$$$ SDF file of DB02902 3'-Phosphate-Adenosine-5'-Phosphate Sulfate 31 33 0 0 0 0 999 V2000 1.0975 -4.1556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 -3.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 -2.9181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 -2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 -1.6806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 -1.8382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8866 -2.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -2.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 -1.0535 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1717 -0.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 0.2813 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4016 1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 2.0221 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.1243 2.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4449 1.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 2.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 2.9783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 3.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 2.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 3.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 0.0264 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1086 0.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 1.3318 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8429 1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 2.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -0.7986 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1086 -1.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 24 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB02902 > 3'-Phosphate-Adenosine-5'-Phosphate Sulfate > C10H15N5O13P2S > 507.2643 > 506.9862 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate > InChI=1/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1/f/h17-18,20,22H,11H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O $$$$ SDF file of DB02903 BV3 104111 0 0 0 0 999 V2000 -2.6553 0.2411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4418 -0.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -0.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 -0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 -1.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 0.1839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 -0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 0.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 0.3402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 0.3402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 0.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 -0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6647 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2481 -0.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0346 -1.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6179 -1.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4148 -1.5662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9982 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7847 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3680 -3.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1545 -4.3267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7379 -4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5348 -4.6965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5243 -5.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7275 -5.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5139 -6.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7170 -6.9309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1337 -6.3475 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3472 -5.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7638 -4.9673 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9774 -4.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7743 -3.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -5.1808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3836 -4.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 -5.9777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9565 -6.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 -6.5611 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1233 -7.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0973 -7.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8942 -7.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1077 -6.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4775 -7.6706 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2744 -7.4570 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.2640 -8.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6284 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0450 -0.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 1.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 2.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 2.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 -1.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 -0.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 -1.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1919 -2.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 -1.2955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7856 -1.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5825 -1.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1659 -2.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9628 -2.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3753 -1.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1618 -0.5238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7451 0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5316 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1150 1.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9014 2.2367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1045 2.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8910 3.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4744 3.8305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2608 4.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4640 4.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2504 5.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4535 5.8513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2400 6.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8234 7.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4431 6.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8598 6.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0629 6.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 5.9086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 5.1117 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4899 4.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7035 4.1012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.5003 3.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0837 4.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 3.5179 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3336 2.7210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 3.7314 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7398 3.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 4.5283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3128 4.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8494 7.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4327 7.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2296 7.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 8.6691 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.8026 9.2524 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4223 8.8826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2713 3.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4848 2.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0897 -1.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8866 -1.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6772 -2.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8908 -3.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 31 40 1 0 0 0 0 40 41 1 0 0 0 0 29 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 27 44 4 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 20 48 1 0 0 0 0 48 49 1 0 0 0 0 17 49 1 0 0 0 0 12 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 11 52 1 0 0 0 0 52 53 2 0 0 0 0 2 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 4 0 0 0 0 79 80 4 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 84 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 82 91 1 0 0 0 0 91 92 1 0 0 0 0 80 93 4 0 0 0 0 93 94 4 0 0 0 0 94 95 4 0 0 0 0 78 95 4 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 96 98 2 0 0 0 0 71 99 1 0 0 0 0 99100 1 0 0 0 0 68100 1 0 0 0 0 63101 1 0 0 0 0 101102 2 0 0 0 0 101103 1 0 0 0 0 62103 1 0 0 0 0 103104 2 0 0 0 0 M CHG 4 45 1 46 -1 96 1 97 -1 M END > DB02903 > BV3 > C13H16N2O9 > 344.2741 > 344.0856 > 3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide > InChI=1/C13H16N2O9/c14-12(20)5-1-6(15(21)22)3-7(2-5)23-13-11(19)10(18)9(17)8(4-16)24-13/h1-3,8-11,13,16-19H,4H2,(H2,14,20)/t8-,9+,10+,11-,13+/m1/s1/f/h14H2 > C1=C(C=C(C=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)N > C1=C(C=C(C=C1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)N $$$$ SDF file of DB02904 Beta-3-Serine 8 7 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB02904 > Beta-3-Serine > 3-amino-2-(hydroxymethyl)propanoic acid $$$$ SDF file of DB02905 Phosphoric Acid Mono-[3,4-Dihydroxy-5-(5-Hydroxy-Benzoimidazol-1-Yl)Tetrahydro-Furan-2-Ylmethyl] Ester 23 25 0 0 0 0 999 V2000 2.1841 -1.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -0.7832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5167 0.0418 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1841 0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 0.2967 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2472 -0.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -1.0382 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4771 -1.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -1.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 -2.7789 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -3.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 -2.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -3.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 1.0813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 2.4162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 2.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 2.5738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 2.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 2.5738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 1.3363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 14 23 4 0 0 0 0 17 23 4 0 0 0 0 M END > DB02905 > Phosphoric Acid Mono-[3,4-Dihydroxy-5-(5-Hydroxy-Benzoimidazol-1-Yl)Tetrahydro-Furan-2-Ylmethyl] Ester > C10H13N4O8P > 348.206 > 348.0471 > [(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-3H-purin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1/f/h13,18-19H > C1=NC(=O)NC2=C1N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O > C1=NC(=O)NC2=C1N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB02906 (2s,4s)-Alpha-Campholinic Acid 13 13 0 0 0 0 999 V2000 1.8832 -0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -0.1396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9092 0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 1.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 0.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 -0.0579 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0154 -0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 0.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 1.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 0.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 -1.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > DB02906 > (2s,4s)-Alpha-Campholinic Acid > C10H18O3 > 186.2481 > 186.1256 > (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one > InChI=1/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1 > CC1C(=O)CC(C1(C)C)CC(O)O > C[C@@H]1C(=O)C[C@H](C1(C)C)CC(O)O $$$$ SDF file of DB02907 2-Amino-Vinyl-Phosphate 8 7 0 0 0 0 999 V2000 2.0346 0.2868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3722 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -0.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -0.0410 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 -0.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 0.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 0.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 M END > DB02907 > 2-Amino-Vinyl-Phosphate > C2H7NO4P+ > 140.055 > 140.0113 > [(E)-2-aminoethenoxy]-trihydroxyphosphanium > InChI=1/C2H7NO4P/c3-1-2-7-8(4,5)6/h1-2,4-6H,3H2/q+1/b2-1+ > C(=CO[P+](O)(O)O)N > C(=C\O[P+](O)(O)O)/N $$$$ SDF file of DB02908 RU78783 15 15 0 0 0 0 999 V2000 -0.3020 -1.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7975 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7975 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 M END > DB02908 > RU78783 > C7H10O6P2 > 252.0982 > 251.9953 > (phenyl-phosphonomethyl)phosphonic acid > InChI=1/C7H10O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)/f/h8-9,11-12H > C1=CC=C(C=C1)C(P(=O)(O)O)P(=O)(O)O > C1=CC=C(C=C1)C(P(=O)(O)O)P(=O)(O)O $$$$ SDF file of DB02909 5-(2-Chlorophenyl)Furan-2-Carboxylic Acid 15 16 0 0 0 0 999 V2000 -1.9548 -1.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 -1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -2.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -0.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 0.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 0.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 -0.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 0.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 1.7063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 M END > DB02909 > 5-(2-Chlorophenyl)Furan-2-Carboxylic Acid > C11H7ClO3 > 222.6245 > 222.0084 > 5-(2-chlorophenyl)furan-2-carboxylic acid > InChI=1/C11H7ClO3/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)/f/h13H > C1=CC=C(C(=C1)C2=CC=C(O2)C(=O)O)Cl > C1=CC=C(C(=C1)C2=CC=C(O2)C(=O)O)Cl $$$$ SDF file of DB02910 Octanoyl-Coenzyme A 57 59 0 0 0 0 999 V2000 -5.0439 -10.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2902 -10.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 -9.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 -9.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3641 -8.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 -8.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -7.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -6.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 -7.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 -6.1365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 -5.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 -4.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 -4.6449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -3.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 -3.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 -3.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -2.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -2.3328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 -1.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -1.0274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 -1.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0965 -1.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 -0.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 0.7998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 1.6202 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.2620 1.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 1.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 2.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 2.9256 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.3452 3.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 2.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 3.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 3.5599 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7717 4.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 4.6399 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4978 3.9724 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3228 3.9724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 3.3050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2678 2.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 2.3488 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 1.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2463 3.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 2.1773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 5.4245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 6.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 6.7594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 6.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 6.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 7.7419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 6.5044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 5.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 5.2669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 5.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 37 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 2 0 0 0 0 39 48 1 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 1 0 0 0 0 52 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 48 57 4 0 0 0 0 51 57 4 0 0 0 0 M END > DB02910 > Octanoyl-Coenzyme A > C29H50N7O17P3S > 893.7303 > 893.2197 > S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] octanethioate > InChI=1/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,42-43,45,47H,30H2 > CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O > CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O $$$$ SDF file of DB02911 2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine 18 20 0 0 0 0 999 V2000 2.9373 -1.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 -0.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 1.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 0.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -0.0458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6351 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -1.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -1.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 8 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 M END > DB02911 > 2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine > C12H14N6 > 242.2798 > 242.128 > (6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine > InChI=1/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1/f/h15H,13-14H2 > C1C(NC2=C(N1)N=C(N=C2N)N)C3=CC=CC=C3 > C1[C@H](NC2=C(N1)N=C(N=C2N)N)C3=CC=CC=C3 $$$$ SDF file of DB02912 Propionyl Coenzyme A 52 54 0 0 0 0 999 V2000 7.9996 5.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4476 4.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6406 5.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 5.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 4.4166 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 4.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 3.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 4.1466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 3.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 2.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 3.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 3.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 3.2634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 2.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 1.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 2.8219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4094 3.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 2.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 2.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2585 1.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 1.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 1.1541 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.2306 1.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 0.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1695 0.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 -0.2436 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.6992 -0.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 0.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 -1.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -1.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 -1.9844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0827 -2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 -3.3192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8131 -3.0643 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1457 -3.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -2.2393 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1457 -1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -2.0899 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 -1.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 -2.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -2.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -4.1039 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6373 -4.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 -3.9463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0663 -4.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0663 -5.1838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 -5.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 -6.4213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 -5.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -5.4387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 -4.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 2 0 0 0 0 34 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 1 0 0 0 0 48 50 4 0 0 0 0 44 50 4 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 43 52 1 0 0 0 0 M CHG 1 43 1 M END > DB02912 > Propionyl Coenzyme A > C24H40N7O17P3S > 823.5974 > 823.1414 > S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate > InChI=1/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19?,23-/m1/s1/f/h26-27,37-38,40,42H,25H2 > CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O > CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O $$$$ SDF file of DB02914 (6e)-6-[(2e,4e,6e)-3,7-Dimethylnona-2,4,6,8-Tetraenylidene]-1,5,5-Trimethylcyclohexene 20 20 0 0 0 0 999 V2000 0.7113 -3.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 -2.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 -3.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 -4.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 -2.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 -1.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 -0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 -0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 -0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 2.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 3.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 2.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > DB02914 > (6e)-6-[(2e,4e,6e)-3,7-Dimethylnona-2,4,6,8-Tetraenylidene]-1,5,5-Trimethylcyclohexene > C20H28 > 268.4363 > 268.2191 > (6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraenylidene]-1,5,5-trimethylcyclohexene > InChI=1/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14- > CC1=CCCC(C1=CC=C(C)C=CC=C(C)C=C)(C)C > CC\1=CCCC(/C1=C\C=C(/C)\C=C\C=C(/C)\C=C)(C)C $$$$ SDF file of DB02915 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(4-Trifluoromethyl-Phenyl)-Amine 24 26 0 0 0 0 999 V2000 -2.5076 -3.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -2.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -2.7297 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -1.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 -2.3172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8006 -1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -0.4499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 -0.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 0.7061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7829 1.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 2.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 2.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3641 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 3.3132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 1.9783 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 3.1307 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -0.5993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 2 7 4 0 0 0 0 4 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 12 24 4 0 0 0 0 8 24 4 0 0 0 0 M END > DB02915 > 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(4-Trifluoromethyl-Phenyl)-Amine > C16H13F3N4S > 350.3614 > 350.0813 > 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine > InChI=1/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)/f/h22H > CC1=C(SC(=N1)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)C(F)(F)F > CC1=C(SC(=N1)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)C(F)(F)F $$$$ SDF file of DB02916 [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate 23 25 0 0 0 0 999 V2000 1.0841 -3.3629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 -2.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7986 -2.1254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7986 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 -0.8879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -1.0455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 -1.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -2.3803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -2.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -0.2608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1850 0.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 1.0740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4150 1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 2.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 2.8148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 3.0698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 2.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 3.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 0.8191 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1220 1.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -0.0059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1220 -0.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 2 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB02916 > [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate > C10H14N6O6S > 346.3198 > 346.0696 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate > InChI=1/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7-,10-/m1/s1/f/h11-12H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COS(=O)(=O)N)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N)O)O $$$$ SDF file of DB02917 N-Hydroxy-4-(Methyl{[5-(2-Pyridinyl)-2-Thienyl]Sulfonyl}Amino)Benzamide 26 28 0 0 0 0 999 V2000 0.7072 -1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1552 -1.1579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -0.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 -2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 -2.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 -1.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 -2.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6248 -1.2309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4317 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -0.3733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -0.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 -0.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 0.6663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 1.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 1.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 2.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 2.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 3.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 2.7967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 16 20 4 0 0 0 0 18 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 M END > DB02917 > N-Hydroxy-4-(Methyl{[5-(2-Pyridinyl)-2-Thienyl]Sulfonyl}Amino)Benzamide > C17H15N3O4S2 > 389.4487 > 389.0504 > N-hydroxy-4-[methyl-(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]benzamide > InChI=1/C17H15N3O4S2/c1-20(13-7-5-12(6-8-13)17(21)19-22)26(23,24)16-10-9-15(25-16)14-4-2-3-11-18-14/h2-11,22H,1H3,(H,19,21)/f/h19H > CN(C1=CC=C(C=C1)C(=O)NO)S(=O)(=O)C2=CC=C(S2)C3=CC=CC=N3 > CN(C1=CC=C(C=C1)C(=O)NO)S(=O)(=O)C2=CC=C(S2)C3=CC=CC=N3 $$$$ SDF file of DB02918 6-(4-Difluoromethoxy-3-Methoxy-Phenyl)-2h-Pyridazin-3-One 19 20 0 0 0 0 999 V2000 0.2632 -2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 -1.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 -1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 -0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 0.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 -0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 -1.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 -0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 0.1954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3091 -1.0421 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 0.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 0.1954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 0.6079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 1.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 1.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 M END > DB02918 > 6-(4-Difluoromethoxy-3-Methoxy-Phenyl)-2h-Pyridazin-3-One > 6-[4-(difluoromethoxy)-3-methoxyphenyl]-2,3-dihydropyridazin-3-one $$$$ SDF file of DB02919 2,4-Diamino-6-[N-(3',4',5'-Trimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine 27 29 0 0 0 0 999 V2000 3.0696 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 2.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 2.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 2.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 -1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 12 19 4 0 0 0 0 19 20 4 0 0 0 0 9 20 4 0 0 0 0 5 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 4 0 0 0 0 3 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > DB02919 > 2,4-Diamino-6-[N-(3',4',5'-Trimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine > C18H22N6O3 > 370.4057 > 370.1753 > N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[5,6-e]pyrimidine-2,4,6-triamine > InChI=1/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)/f/h19-20H2 > CN(CC1=CC(=C(C(=C1)OC)OC)OC)C2=CN=C3C(=C2)C(=NC(=N3)N)N > CN(CC1=CC(=C(C(=C1)OC)OC)OC)C2=CN=C3C(=C2)C(=NC(=N3)N)N $$$$ SDF file of DB02920 Zn(Ii)-(20-Oxo-Protoporphyrin Ix) 44 51 0 0 0 0 999 V2000 2.7084 0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 0.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 1.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 2.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 2.7923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6325 3.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0793 1.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7585 1.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 0.1575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0508 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4749 1.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 2.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 3.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 3.8357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9495 3.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 -0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 -1.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8908 -2.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 -2.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 -3.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 -3.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 -2.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 -1.3075 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -0.1028 -0.5429 0.0000 Zn 0 2 3 0 0 0 0 0 0 0 0 0 0.6220 -1.2016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 -2.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 -1.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 -1.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 0.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 0.1645 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1.8490 -2.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 -2.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 -0.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 12 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 28 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 35 38 1 0 0 0 0 31 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 2 40 1 0 0 0 0 40 41 2 0 0 0 0 9 41 1 0 0 0 0 30 41 1 0 0 0 0 34 42 1 0 0 0 0 24 43 1 0 0 0 0 22 44 1 0 0 0 0 M CHG 3 29 -1 30 2 41 -1 M END > DB02920 > Zn(Ii)-(20-Oxo-Protoporphyrin Ix) > 10,14-bis(2-carboxyethyl)-4,19-diethenyl-7-hydroxy-5,9,15,20-tetramethyl-2,22,23,25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1-bis(ylium)-2,23-diuide $$$$ SDF file of DB02921 (South)-Methanocarba-Thymidine 18 20 0 0 0 0 999 V2000 -0.9727 1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 0.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 0.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 1.4944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 1.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 2.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 -0.5389 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4255 -0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 -0.9514 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7354 -0.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 -1.6188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6804 -2.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 -2.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 -1.3639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0736 -0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 M END > DB02921 > (South)-Methanocarba-Thymidine > C12H16N2O4 > 252.2664 > 252.111 > 1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-5-methylpyrimidine-2,4-dione > InChI=1/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1/f/h13H > CC1=CN(C(=O)NC1=O)C23CC2C(C(C3)O)CO > CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)CO $$$$ SDF file of DB02922 Hexafluoroacetone Hydrate 11 10 0 0 0 0 999 V2000 0.7374 -0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 -1.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 0.9198 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 0.1315 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 0.9994 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -0.6786 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 0.7378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 0.1315 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > DB02922 > Hexafluoroacetone Hydrate > C3H2F6O2 > 184.0372 > 183.9959 > 1,1,1,3,3,3-hexafluoropropane-2,2-diol > InChI=1/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H > C(C(F)(F)F)(C(F)(F)F)(O)O > C(C(F)(F)F)(C(F)(F)F)(O)O $$$$ SDF file of DB02923 Biphenyl-2,3-Diol 14 15 0 0 0 0 999 V2000 1.0207 -2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -1.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 6 13 4 0 0 0 0 2 13 4 0 0 0 0 13 14 1 0 0 0 0 M END > DB02923 > Biphenyl-2,3-Diol > C12H10O2 > 186.2066 > 186.0681 > 3-phenylbenzene-1,2-diol > InChI=1/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H > C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O > C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O $$$$ SDF file of DB02924 D-Limonene 1,2-Epoxide 11 12 0 0 0 0 999 V2000 1.1691 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4547 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.5625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9743 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 -0.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2598 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 M END > DB02924 > D-Limonene 1,2-Epoxide > C10H16O > 152.2334 > 152.1201 > (1S,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane > InChI=1/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 > CC(=C)C1CCC2(C(C1)O2)C > CC(=C)[C@@H]1CC[C@]2([C@@H](C1)O2)C $$$$ SDF file of DB02925 Piretanide 43 45 0 0 0 0 0 0 0999 V2000 5.7321 1.3560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8661 1.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 2.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -1.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.6440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 1.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0865 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 -2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 -1.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -2.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -1.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 -0.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 -0.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 -3.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5155 -2.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0025 -1.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 -2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 -3.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 -3.4361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -2.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 0.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0421 0.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0421 1.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.6851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -2.9540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 3.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 5 19 1 0 0 0 0 5 42 1 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 35 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 43 1 0 0 0 0 M END > DB02925 > Piretanide > C17H18N2O5S > 362.4002 > 362.0936 > 4-(phenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid > InChI=1/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)/f/h20H,18H2 > C1CCN(C1)C2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)OC3=CC=CC=C3 > C1CCN(C1)C2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)OC3=CC=CC=C3 $$$$ SDF file of DB02926 2-Oxo-Glutaric Acid 10 9 0 0 0 0 999 V2000 1.5004 0.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -1.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02926 > 2-Oxo-Glutaric Acid > C5H6O5 > 146.0981 > 146.0215 > 2-oxopentanedioic acid > InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/f/h7,9H > C(CC(=O)O)C(=O)C(=O)O > C(CC(=O)O)C(=O)C(=O)O $$$$ SDF file of DB02927 Mixed Carbamic Phosphoric Acid Anhydride of 7,8-Diaminononanic Acid 20 19 0 0 0 0 999 V2000 -1.1359 0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 0.6467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2864 1.1257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -0.1745 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4445 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -0.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -0.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 1.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 -0.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 -0.6535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 0.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -0.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1509 -0.4482 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 -1.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 0.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9016 -0.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 M END > DB02927 > Mixed Carbamic Phosphoric Acid Anhydride of 7,8-Diaminononanic Acid > 8-amino-7-{[(phosphonooxy)carbonyl]amino}nonanoic acid $$$$ SDF file of DB02928 3-Amino-6-Hydroxy-Tyrosine 15 15 0 0 0 0 999 V2000 1.1432 -0.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.1825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2858 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 1.7050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 0.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 4 11 4 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB02928 > 3-Amino-6-Hydroxy-Tyrosine > 2-amino-3-(5-amino-2,4-dihydroxyphenyl)propanoic acid $$$$ SDF file of DB02929 K201 30 33 0 0 0 0 999 V2000 5.7071 0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9926 -0.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 1.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 1.5488 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 1.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 0.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 -0.1214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -0.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 -0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 -0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 -1.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 -1.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 -1.1655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5619 -0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3777 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 -0.9195 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5906 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 -1.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 -0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0092 -0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6120 1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1264 0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 0.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 4 0 0 0 0 12 13 4 0 0 0 0 3 13 4 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 M END > DB02929 > K201 > C25H32N2O2S > 424.5988 > 424.2184 > 1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-[4-(phenylmethyl)piperidin-1-yl]propan-1-one > InChI=1/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3 > COC1=CC2=C(C=C1)SCCN(C2)C(=O)CCN3CCC(CC3)CC4=CC=CC=C4 > COC1=CC2=C(C=C1)SCCN(C2)C(=O)CCN3CCC(CC3)CC4=CC=CC=C4 $$$$ SDF file of DB02930 Phosphothiophosphoric Acid-Adenylate Ester 31 33 0 0 0 0 999 V2000 0.4239 -4.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -3.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -3.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -1.7898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -1.9474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -2.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -3.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -1.1628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8452 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 0.1721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0752 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 1.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 1.9129 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7979 2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 1.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 2.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 2.8690 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8771 3.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 3.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 2.4275 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.0207 2.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 1.8754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 1.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.0828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7822 0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.9078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7822 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB02930 > Phosphothiophosphoric Acid-Adenylate Ester > C10H16N5O12P3S > 523.2466 > 522.9729 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (dihydroxyphosphinothioyloxy-hydroxyphosphoryl) hydrogen phosphate > InChI=1/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1/f/h18,20,22-23H,11H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O $$$$ SDF file of DB02931 Coa-S-Acetyl Tryptamine 63 67 0 0 0 0 999 V2000 3.8353 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 1.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 2.6378 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.7615 2.5516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 2.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0272 3.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3598 3.9432 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.8447 4.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 3.2758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 4.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 4.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 4.5775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2713 5.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 5.6574 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0017 4.9900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8233 4.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 4.3226 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2317 3.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 3.3664 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 2.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7468 4.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 3.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 6.4421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 7.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 7.7769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 7.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 7.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 8.7595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 7.5220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 6.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 6.2845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 6.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9286 -0.1592 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5961 -0.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 -0.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 -1.3152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 -1.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 -2.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -2.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -3.6273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 -3.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -5.1189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 -5.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 -6.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -5.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1108 -7.0954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 -7.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 -8.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7044 -8.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4189 -8.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 -8.7265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6964 -9.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 -10.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 -10.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7266 -10.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 -10.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 -9.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 4 0 0 0 0 62 63 4 0 0 0 0 55 63 4 0 0 0 0 58 63 4 0 0 0 0 M END > DB02931 > Coa-S-Acetyl Tryptamine > C33H48N9O17P3S > 967.7706 > 967.2102 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-4-[[3-[2-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl] hydrogen phosphate > InChI=1/C33H48N9O17P3S/c1-33(2,28(46)31(47)37-10-8-23(43)36-11-12-63-15-24(44)35-9-7-19-13-38-21-6-4-3-5-20(19)21)16-56-62(53,54)59-61(51,52)55-14-22-27(58-60(48,49)50)26(45)32(57-22)42-18-41-25-29(34)39-17-40-30(25)42/h3-6,13,17-18,22,26-28,32,38,45-46H,7-12,14-16H2,1-2H3,(H,35,44)(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,34,39,40)(H2,48,49,50)/t22-,26-,27-,28+,32-/m1/s1/f/h35-37,48-49,51,53H,34H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCCC4=CNC5=CC=CC=C54)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCC4=CNC5=CC=CC=C54)O $$$$ SDF file of DB02932 (2r)-N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-3-[(4-Fluorophenyl)Sulfonyl]-2-Hydroxy-2-Methylpropanamide 43 44 0 1 0 0 0 0 0999 V2000 8.9282 -2.0485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.0485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.4515 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.4515 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4515 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -2.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 -2.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -3.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -3.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 -0.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 -0.8725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -1.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0062 -3.4515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 25 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 12 6 1 1 0 0 0 6 36 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 29 3 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 43 1 0 0 0 0 M END > DB02932 > (2r)-N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-3-[(4-Fluorophenyl)Sulfonyl]-2-Hydroxy-2-Methylpropanamide > C18H14F4N2O4S > 430.3734 > 430.061 > (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide > InChI=1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1/f/h24H > CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O > C[C@](CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O $$$$ SDF file of DB02933 5'-Deoxy-5'-(Methylthio)-Tubercidin 20 22 0 0 0 0 999 V2000 3.1986 -1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 -1.5062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -1.3568 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1100 -0.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -0.2769 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1595 -0.9443 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9845 -0.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -1.6118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0704 -2.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 0.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 1.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 1.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 2.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 1.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 0.3502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 11 20 4 0 0 0 0 14 20 4 0 0 0 0 M END > DB02933 > 5'-Deoxy-5'-(Methylthio)-Tubercidin > C12H16N4O3S > 296.3454 > 296.0943 > (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol > InChI=1/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1/f/h13H2 > CSCC1C(C(C(O1)N2C=CC3=C2N=CN=C3N)O)O > CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC3=C2N=CN=C3N)O)O $$$$ SDF file of DB02934 9-(6-Deoxy-Alpha-L-Talofuranosyl)-6-Methylpurine 20 22 0 0 0 0 999 V2000 1.7666 -2.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -1.8082 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6065 -1.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 -1.3233 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1854 -0.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 -0.2433 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0842 -0.9108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9092 -0.9108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 -1.5782 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1458 -2.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 0.5413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 1.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 1.8762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 1.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 2.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 2.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 1.6212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 0.3837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 11 20 4 0 0 0 0 14 20 4 0 0 0 0 M END > DB02934 > 9-(6-Deoxy-Alpha-L-Talofuranosyl)-6-Methylpurine > C12H16N4O4 > 280.2798 > 280.1172 > (2R,3S,4R,5R)-2-(1-hydroxyethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol > InChI=1/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8-,9+,10+,12+/m0/s1 > CC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)C(C)O)O)O > CC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)[C@H](C)O)O)O $$$$ SDF file of DB02935 1-Methoxy-2-(2-Methoxyethoxy)Ethane 9 8 0 0 0 0 999 V2000 2.8579 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > DB02935 > 1-Methoxy-2-(2-Methoxyethoxy)Ethane > C6H14O3 > 134.1736 > 134.0943 > 1-methoxy-2-(2-methoxyethoxy)ethane > InChI=1/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3 > COCCOCCOC > COCCOCCOC $$$$ SDF file of DB02936 4-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Butyric Acid 28 30 0 0 0 0 999 V2000 2.9992 -0.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -0.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 0.5282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 1.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 2.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 3.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 1.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 0.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2388 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 -1.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 -0.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -0.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 -1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 -2.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 -2.0329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 -2.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 3 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 14 22 4 0 0 0 0 22 23 4 0 0 0 0 11 23 4 0 0 0 0 23 24 4 0 0 0 0 2 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END > DB02936 > 4-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Butyric Acid > C22H24N2O4 > 380.437 > 380.1736 > 4-[3-(2-amino-2-oxoethyl)-2-methyl-1-(phenylmethyl)indol-5-yl]oxybutanoic acid > InChI=1/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)/f/h26H,23H2 > CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCC(=O)O)CC(=O)N > CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCC(=O)O)CC(=O)N $$$$ SDF file of DB02937 Gamma-Arsono-Beta, Gamma-Methyleneadenosine-5'-Diphosphate 31 33 0 0 0 0 999 V2000 0.4239 -4.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -3.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -3.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -1.7898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -1.9474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -2.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -3.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -1.1628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8452 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 0.1721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0752 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 1.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 1.9129 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7979 2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 1.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 2.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 2.8690 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8771 3.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 3.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 2.4275 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 2.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 1.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 1.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.0828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7822 0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.9078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7822 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB02937 > Gamma-Arsono-Beta, Gamma-Methyleneadenosine-5'-Diphosphate > C10H14N5O7P > 347.2212 > 347.0631 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB02938 Heptanoic Acid 9 8 0 0 0 0 999 V2000 2.6975 -0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 -0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 1.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 -0.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB02938 > Heptanoic Acid > C7H14O2 > 130.1849 > 130.0994 > heptanoic acid > InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/f/h8H > CCCCCCC(=O)O > CCCCCCC(=O)O $$$$ SDF file of DB02939 [(1e)-4-Phenylbut-1-Enyl]Benzene 16 17 0 0 0 0 999 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 M END > DB02939 > [(1e)-4-Phenylbut-1-Enyl]Benzene > C16H16 > 208.2982 > 208.1252 > [(E)-4-phenylbut-3-enyl]benzene > InChI=1/C16H16/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-7,9-13H,8,14H2/b13-7+ > C1=CC=C(C=C1)CCC=CC2=CC=CC=C2 > C1=CC=C(C=C1)CC\C=C\C2=CC=CC=C2 $$$$ SDF file of DB02940 (4s)-2-[(1e)-1-Aminoprop-1-Enyl]-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid 12 12 0 0 0 0 999 V2000 -2.4677 0.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 0.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 0.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 1.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 -0.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 -0.3066 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0404 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 0.9353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 -0.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB02940 > (4s)-2-[(1e)-1-Aminoprop-1-Enyl]-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid > C7H10N2O2S > 186.2315 > 186.0463 > (4S)-2-[(Z)-1-aminoprop-1-enyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid > InChI=1/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/b4-2-/t5-/m1/s1/f/h10H > CC=C(C1=NC(CS1)C(=O)O)N > C\C=C(\C1=N[C@H](CS1)C(=O)O)/N $$$$ SDF file of DB02941 3-(1-Aminoethyl)Nonanedioic Acid 16 15 0 0 0 0 999 V2000 -0.4465 -1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 -0.6703 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8755 -1.0828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 0.1547 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4465 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -0.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8403 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -0.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3044 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB02941 > 3-(1-Aminoethyl)Nonanedioic Acid > C11H21NO4 > 231.2887 > 231.1471 > (3S)-3-[(1S)-1-aminoethyl]nonanedioic acid > InChI=1/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1/f/h13,15H > CC(C(CCCCCC(=O)O)CC(=O)O)N > C[C@@H]([C@@H](CCCCCC(=O)O)CC(=O)O)N $$$$ SDF file of DB02942 Inositol 1,3-Bisphosphate 20 20 0 0 0 0 999 V2000 -0.1786 -2.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -1.2581 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5359 -0.8456 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2503 -1.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -0.0206 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2503 0.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -0.0206 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 0.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 -0.7351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.3919 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1786 1.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.0206 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6076 0.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 1.2169 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 1.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 1.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 2.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.8456 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6076 -1.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 13 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > DB02942 > Inositol 1,3-Bisphosphate > C6H14O12P2 > 340.1157 > 339.996 > [(1R,2S,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] dihydrogen phosphate > InChI=1/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1?,2-,3+,4?,5+,6-/f/h11-12,14-15H > C1(C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O > C1([C@@H]([C@H](C([C@H]([C@@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O $$$$ SDF file of DB02943 N-(4-Aminobutanoyl)-S-(4-Methoxybenzyl)-L-Cysteinylglycine 26 26 0 0 0 0 999 V2000 -1.0442 -4.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 -4.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -2.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 -1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 -0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -0.4442 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.7933 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3847 0.3808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 1.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 0.7933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 2.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 2.0308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 3.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 2.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 4.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 -2.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 6 25 4 0 0 0 0 25 26 4 0 0 0 0 3 26 4 0 0 0 0 M END > DB02943 > N-(4-Aminobutanoyl)-S-(4-Methoxybenzyl)-L-Cysteinylglycine > C17H25N3O5S > 383.4625 > 383.1515 > 2-[[(2R)-2-(4-aminobutanoylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoyl]amino]acetic acid > InChI=1/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1/f/h19-20,22H > COC1=CC=C(C=C1)CSCC(C(=O)NCC(=O)O)NC(=O)CCCN > COC1=CC=C(C=C1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CCCN $$$$ SDF file of DB02944 Alpha-D-Mannose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB02944 > Alpha-D-Mannose > C6H12O6 > 180.1559 > 180.0634 > (2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol > InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 > C(C1C(C(C(C(O1)O)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O $$$$ SDF file of DB02945 L-Iduronic Acid 13 13 0 0 0 0 999 V2000 -0.1649 -1.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -1.0471 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5496 -0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1649 0.6029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1649 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.6346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB02945 > L-Iduronic Acid > C6H10O7 > 194.1394 > 194.0427 > (2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid > InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6?/m0/s1/f/h10H > C1(C(C(OC(C1O)O)C(=O)O)O)O > [C@@H]1([C@@H]([C@@H](OC([C@@H]1O)O)C(=O)O)O)O $$$$ SDF file of DB02946 Carpropamide 20 21 0 0 0 0 999 V2000 0.0041 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1871 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9752 -1.2343 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6897 -1.6468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1022 -2.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 -0.0173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 -0.2611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1871 -0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 -1.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -0.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 0.0578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3892 -0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 0.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 1.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 2.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 2.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 3.2756 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 1.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 14 20 4 0 0 0 0 M END > DB02946 > Carpropamide > C15H18Cl3NO > 334.6685 > 333.0454 > (1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide > InChI=1/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1/f/h19H > CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl > CC[C@]1([C@H](C1(Cl)Cl)C)C(=O)N[C@H](C)C2=CC=C(C=C2)Cl $$$$ SDF file of DB02947 2-Fluoro-2'-Deoxyadenosine 19 21 0 0 0 0 999 V2000 1.1175 -2.7131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -1.4756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 -0.2381 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -0.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 -0.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -1.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 -1.7305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 0.3890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1516 1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 1.7239 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3816 2.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 1.4689 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0886 1.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 2.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 0.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 7 11 4 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 12 19 1 0 0 0 0 M END > DB02947 > 2-Fluoro-2'-Deoxyadenosine > C10H12FN5O3 > 269.2324 > 269.0924 > (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol > InChI=1/C10H12FN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1/f/h12H2 > C1C(C(OC1N2C=NC3=C2N=C(N=C3N)F)CO)O > C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N=C3N)F)CO)O $$$$ SDF file of DB02948 Fosmidomycin 11 10 0 0 0 0 999 V2000 1.2268 0.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 0.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 -0.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 -0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 -0.1281 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -0.8741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 0.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 0.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 -0.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 0.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > DB02948 > Fosmidomycin > C4H10NO5P > 183.0997 > 183.0297 > 3-(formyl-hydroxyamino)propylphosphonic acid > InChI=1/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)/f/h8-9H > C(CN(C=O)O)CP(=O)(O)O > C(CN(C=O)O)CP(=O)(O)O $$$$ SDF file of DB02949 2-Acetyl-Protoporphyrin Ix 44 51 0 0 0 0 999 V2000 1.6643 2.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 2.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 1.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 2.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 1.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 2.3708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8647 3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 3.5273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 3.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 1.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 1.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 -0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 -0.3198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 -1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4282 -0.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 -0.1181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3434 -0.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 1.5356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4469 1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 1.0851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 0.4397 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 -1.0877 1.1376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 -1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 -1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -2.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 -2.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 -2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 -1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0653 -1.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 -1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 -2.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -2.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 -3.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 -3.9128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 -3.6871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 21 25 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 14 26 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 5 27 1 0 0 0 0 11 27 1 0 0 0 0 19 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 17 30 4 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 15 36 1 0 0 0 0 36 37 2 0 0 0 0 13 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 10 44 1 0 0 0 0 M END > DB02949 > 2-Acetyl-Protoporphyrin Ix > C34H38N4O5 > 582.6893 > 582.2842 > 3-[20-(2-carboxyethyl)-15-ethenyl-10-(1-hydroxyethenyl)-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid > InChI=1/C34H38N4O5/c1-7-21-16(2)26-14-31-34(20(6)39)19(5)27(38-31)12-24-17(3)22(8-10-32(40)41)29(36-24)15-30-23(9-11-33(42)43)18(4)25(37-30)13-28(21)35-26/h7,12-15,21,34-39H,1,6,8-11H2,2-5H3,(H,40,41)(H,42,43)/b24-12-,28-13-,29-15-,31-14-/f/h40,42H > CC1=C2C=C3C(C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C(C1C=C)N2)C)CCC(=O)O)N4)CCC(=O)O)C)C)C(=C)O > CC1=C2\C=C/3\C(C(=C(N3)\C=C/4\C(=C(/C(=C/C5=C(C(=C(N5)\C=C(\C1C=C)/N2)C)CCC(=O)O)/N4)CCC(=O)O)C)C)C(=C)O $$$$ SDF file of DB02950 Hymenialdisine 19 21 0 0 0 0 999 V2000 -1.0567 -2.5755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 -2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -2.2163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 -1.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 -0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -1.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 -0.0824 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2371 0.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 0.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 1.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 1.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 2.5756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 1.5119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 0.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 0.4319 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3067 0.8444 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > DB02950 > Hymenialdisine > C11H10BrN5O2 > 324.1334 > 323.0018 > 4-(2-amino-5-oxoimidazol-4-yl)-2-bromo-4,5,6,7-tetrahydro-3aH-pyrrolo[2,3-c]azepin-8-one > InChI=1/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/f/h14H,13H2 > C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br > C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br $$$$ SDF file of DB02951 3-Hydroxypyruvic Acid 7 6 0 0 0 0 999 V2000 1.5310 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB02951 > 3-Hydroxypyruvic Acid > C3H4O4 > 104.0615 > 104.011 > 3-hydroxy-2-oxopropanoic acid > InChI=1/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/f/h6H > C(C(=O)C(=O)O)O > C(C(=O)C(=O)O)O $$$$ SDF file of DB02952 Alpha-Aminoisobutyric Acid 7 6 0 0 0 0 999 V2000 1.1136 0.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 0.8953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 -0.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 0.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB02952 > Alpha-Aminoisobutyric Acid > C4H11NO2 > 105.1356 > 105.079 > 2-amino-2-methylpropane-1,1-diol > InChI=1/C4H11NO2/c1-4(2,5)3(6)7/h3,6-7H,5H2,1-2H3 > CC(C)(C(O)O)N > CC(C)(C(O)O)N $$$$ SDF file of DB02953 2-Thiomethyl-3-Phenylpropanoic Acid 13 13 0 0 0 0 999 V2000 -0.4946 -1.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -1.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.7615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9343 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -0.7615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 2.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 M END > DB02953 > 2-Thiomethyl-3-Phenylpropanoic Acid > C10H12O2S > 196.2661 > 196.0558 > (2S)-2-(phenylmethyl)-3-sulfanylpropanoic acid > InChI=1/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1/f/h11H > C1=CC=C(C=C1)CC(CS)C(=O)O > C1=CC=C(C=C1)C[C@H](CS)C(=O)O $$$$ SDF file of DB02954 (Carboxyhydroxyamino)Ethanoic Acid 9 8 0 0 0 0 999 V2000 -0.4206 -0.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.0546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB02954 > (Carboxyhydroxyamino)Ethanoic Acid > C3H4NO5- > 134.0676 > 134.0089 > N-(carboxymethyl)-N-hydroxycarbamate > InChI=1/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8)/p-1/fC3H4NO5/h5H/q-1 > C(C(=O)O)N(C(=O)[O-])O > C(C(=O)O)N(C(=O)[O-])O $$$$ SDF file of DB02955 Ricinoleic Acid 21 20 0 0 0 0 999 V2000 6.6004 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8859 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 0.1964 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3135 1.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5991 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6878 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1167 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8312 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 -1.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2601 0.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > DB02955 > Ricinoleic Acid > C18H34O3 > 298.4608 > 298.2508 > (Z,12R)-12-hydroxyoctadec-9-enoic acid > InChI=1/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1/f/h20H > CCCCCCC(CC=CCCCCCCCC(=O)O)O > CCCCCC[C@H](C\C=C/CCCCCCCC(=O)O)O $$$$ SDF file of DB02956 Pentasulfide-Sulfur 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M CHG 2 1 -1 5 -1 M END > DB02956 > Pentasulfide-Sulfur > S5-2 > 160.325 > 159.8604 > pentasulfane-1,5-diide > InChI=1/H2S5/c1-3-5-4-2/h1-2H/p-2/fS5/h1-2h/q-2 > [S-]SSS[S-] > [S-]SSS[S-] $$$$ SDF file of DB02957 Orotidine-5'-Monophosphate 24 25 0 0 0 0 999 V2000 -0.5791 -2.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 -1.4219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4604 -1.1669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1279 -1.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 -0.3419 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3242 -0.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 -0.7544 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6341 -0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0466 -0.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8716 -0.0400 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8716 -0.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8716 0.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 -0.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 0.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 -0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -1.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 0.2924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 1.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 1.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 0.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 2.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB02957 > Orotidine-5'-Monophosphate > C10H13N2O11P > 368.1908 > 368.0257 > 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid > InChI=1/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1/f/h11,16,19-20H > C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O > C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O $$$$ SDF file of DB02958 Selenomethionine Selenoxide 10 9 0 0 0 0 999 V2000 1.5004 0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.1237 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.2888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6430 -1.1137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02958 > Selenomethionine Selenoxide > 2-amino-4-methaneseleninylbutanoic acid $$$$ SDF file of DB02959 5-Hydroxy-L-Tryptophan 16 17 0 0 0 0 999 V2000 1.8828 -0.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -0.8161 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5238 -0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 1.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 1.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 -0.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -0.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 -1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 -2.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 -1.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 7 13 4 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB02959 > 5-Hydroxy-L-Tryptophan > C11H12N2O3 > 220.2246 > 220.0848 > (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid > InChI=1/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1/f/h15H > C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N > C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N $$$$ SDF file of DB02960 1-Carboxyethylaminomethyl-4-Aminomethylbenzene 32 32 0 0 0 0 0 0 0999 V2000 2.0000 -3.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0415 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.1241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.4339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 32 1 0 0 0 0 2 15 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 11 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 13 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M CHG 1 4 1 M END > DB02960 > 1-Carboxyethylaminomethyl-4-Aminomethylbenzene > C11H17N2O2+ > 209.2649 > 209.129 > [4-[(2-carboxyethylamino)methyl]phenyl]methylazanium > InChI=1/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+1/fC11H17N2O2/h12,14H/q+1 > C1=CC(=CC=C1C[NH3+])CNCCC(=O)O > C1=CC(=CC=C1C[NH3+])CNCCC(=O)O $$$$ SDF file of DB02961 L-Rhamnose 11 10 0 0 0 0 999 V2000 -1.2990 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0135 0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5846 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > DB02961 > L-Rhamnose > C6H12O5 > 164.1565 > 164.0685 > (3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol > InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 > CC1C(C(C(C(O1)O)O)O)O > C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O $$$$ SDF file of DB02962 Benzimidazole 9 10 0 0 0 0 999 V2000 0.9455 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 1 9 4 0 0 0 0 4 9 4 0 0 0 0 M END > DB02962 > Benzimidazole > C7H6N2 > 118.1359 > 118.0531 > 1H-benzimidazole > InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)/f/h8H > C1=CC=C2C(=C1)NC=N2 > C1=CC=C2C(=C1)NC=N2 $$$$ SDF file of DB02963 (5-Chloropyrazolo[1,5-a]Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine 21 23 0 0 0 0 999 V2000 2.4529 -1.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 -1.9054 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 -2.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 -2.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 -0.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 -0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 -0.2554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 2.2196 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 2.2196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3165 2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8015 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3165 0.7272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 0.9821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 -1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 -1.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 10 19 4 0 0 0 0 15 19 4 0 0 0 0 8 20 4 0 0 0 0 20 21 4 0 0 0 0 5 21 4 0 0 0 0 M END > DB02963 > (5-Chloropyrazolo[1,5-a]Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine > C13H11ClN4O2S > 322.77 > 322.0291 > 5-chloro-N-(4-methylsulfonylphenyl)pyrazolo[5,1-b]pyrimidin-7-amine > InChI=1/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3 > CS(=O)(=O)C1=CC=C(C=C1)NC2=CC(=NC3=CC=NN32)Cl > CS(=O)(=O)C1=CC=C(C=C1)NC2=CC(=NC3=CC=NN32)Cl $$$$ SDF file of DB02964 8,9,10-Trihydroxy-7-Hydroxymethyl-2-Thioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Decan-4-One 17 18 0 0 0 0 999 V2000 1.7614 -1.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 -1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 -1.0431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6574 -0.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 0.3546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8900 0.6095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 1.9195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 1.6895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 1.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 1.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 0.1831 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2537 0.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -0.6015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7635 -0.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 -1.2146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6595 -1.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > DB02964 > 8,9,10-Trihydroxy-7-Hydroxymethyl-2-Thioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Decan-4-One > C8H12N2O6S > 264.2557 > 264.0416 > (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-sulfanylidene-6-oxa-1,3-diazaspiro[4.5]decan-4-one > InChI=1/C8H12N2O6S/c11-1-2-3(12)4(13)5(14)8(16-2)6(15)9-7(17)10-8/h2-5,11-14H,1H2,(H2,9,10,15,17)/t2-,3-,4+,5-,8+/m1/s1/f/h9-10H > C(C1C(C(C(C2(O1)C(=O)NC(=S)N2)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=S)N2)O)O)O)O $$$$ SDF file of DB02965 Ndelta-(N'-Sulphodiaminophosphinyl)-L-Ornithine 17 16 0 0 0 0 999 V2000 2.3536 1.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 0.2912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6391 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 0.2912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -0.1213 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.8063 -0.8358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 0.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -0.5338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -0.1213 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 -0.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 0.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 0.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -0.9463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7825 0.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB02965 > Ndelta-(N'-Sulphodiaminophosphinyl)-L-Ornithine > C5H15N4O6PS > 290.236 > 290.045 > (2S)-2-amino-5-[[amino-(sulfoamino)phosphoryl]amino]pentanoic acid > InChI=1/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/t4-,16+/m0/s1/f/h8-10,13H,7H2 > C(CC(C(=O)O)N)CNP(=O)(N)NS(=O)(=O)O > C(C[C@@H](C(=O)O)N)CN[P@](=O)(N)NS(=O)(=O)O $$$$ SDF file of DB02966 Fluoro-Willardiine 15 15 0 0 0 0 999 V2000 1.1432 -0.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.1825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2858 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 1.7050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 0.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB02966 > Fluoro-Willardiine > C7H8FN3O4 > 217.1545 > 217.0499 > (2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid > InChI=1/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1/f/h10,13H > C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)F > C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)F $$$$ SDF file of DB02967 N-Ethylmaleimide 9 9 0 0 0 0 999 V2000 -1.5795 0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9455 -0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 -0.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 -1.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 0.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 1.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > DB02967 > N-Ethylmaleimide > C6H7NO2 > 125.1253 > 125.0477 > 1-ethylpyrrole-2,5-dione > InChI=1/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 > CCN1C(=O)C=CC1=O > CCN1C(=O)C=CC1=O $$$$ SDF file of DB02968 Penicillin G Acyl-Serine 30 31 0 0 0 0 999 V2000 -0.7543 -2.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 -1.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -1.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -1.0593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -0.2343 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7426 0.0207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 -0.6468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0525 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -1.3612 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4650 0.0677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 0.2507 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6232 1.0711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 0.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 2.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 3.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 3.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 3.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -0.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -1.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 -2.0614 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7219 -2.5463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 -1.9121 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2292 -3.2175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M CHG 2 9 -1 29 -1 M END > DB02968 > Penicillin G Acyl-Serine > 2-[2-(2-amino-2-carboxylatoethoxy)-2-oxo-1-(1-phenylacetamido)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate $$$$ SDF file of DB02969 4-Methyl-5-Hydroxyethylthiazole 9 9 0 0 0 0 999 V2000 0.6269 -1.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 -0.0685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 0.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 0.7808 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 -0.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 0.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > DB02969 > 4-Methyl-5-Hydroxyethylthiazole > C6H9NOS > 143.2068 > 143.0405 > 2-(4-methyl-1,3-thiazol-5-yl)ethanol > InChI=1/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 > CC1=C(SC=N1)CCO > CC1=C(SC=N1)CCO $$$$ SDF file of DB02970 2-Propyl-Aniline 10 10 0 0 0 0 999 V2000 0.7145 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 M END > DB02970 > 2-Propyl-Aniline > C9H13N > 135.2062 > 135.1048 > 2-propylaniline > InChI=1/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3 > CCCC1=CC=CC=C1N > CCCC1=CC=CC=C1N $$$$ SDF file of DB02971 2-Amino-4-(2-Amino-Ethoxy)-Butyric Acid 11 10 0 0 0 0 999 V2000 3.1826 0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1042 1.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB02971 > 2-Amino-4-(2-Amino-Ethoxy)-Butyric Acid > C6H14N2O3 > 162.187 > 162.1004 > (2S)-2-amino-4-(2-aminoethoxy)butanoic acid > InChI=1/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1/f/h9H > C(COCCN)C(C(=O)O)N > C(COCCN)[C@@H](C(=O)O)N $$$$ SDF file of DB02972 1-Benzyl-(R)-Propylamine 11 11 0 0 0 0 999 V2000 1.0392 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0392 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 M END > DB02972 > 1-Benzyl-(R)-Propylamine > 1-phenylbutan-2-amine $$$$ SDF file of DB02973 4-(5-Bromo-2-Oxo-2h-Indol-3-Ylazo)-Benzenesulfonamide 23 25 0 0 0 0 999 V2000 0.1879 3.3826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 3.1277 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 2.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 3.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 2.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0894 2.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 0.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -0.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -0.6239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 -1.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 -1.2510 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 -2.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 -2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 -2.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 -2.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 -2.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 -2.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > DB02973 > 4-(5-Bromo-2-Oxo-2h-Indol-3-Ylazo)-Benzenesulfonamide > C14H9BrN4O3S > 393.2153 > 391.9579 > 4-(5-bromo-2-oxoindol-3-yl)diazenylbenzenesulfonamide > InChI=1/C14H9BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7H,(H2,16,21,22)/b19-18+/f/h16H2 > C1=CC(=CC=C1N=NC2=C3C=C(C=CC3=NC2=O)Br)S(=O)(=O)N > C1=CC(=CC=C1N=NC2=C3C=C(C=CC3=NC2=O)Br)S(=O)(=O)N $$$$ SDF file of DB02974 4-(4-Chlorophenyl)Imidazole 12 13 0 0 0 0 999 V2000 -0.7702 -2.3704 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 -1.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 -0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8124 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 -0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 1.0230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 2.1029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 1.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 8 12 4 0 0 0 0 M END > DB02974 > 4-(4-Chlorophenyl)Imidazole > C9H7ClN2 > 178.6183 > 178.0298 > 4-(4-chlorophenyl)-3H-imidazole > InChI=1/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)/f/h12H > C1=CC(=CC=C1C2=CN=CN2)Cl > C1=CC(=CC=C1C2=CN=CN2)Cl $$$$ SDF file of DB02975 Ge2270a 87 97 0 0 0 0 999 V2000 0.1136 6.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 6.3552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 5.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 5.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 5.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 4.5045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5268 4.2718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 3.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 3.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 3.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 3.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 2.7571 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 2.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 2.5231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5632 1.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 -0.0531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 -1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 -2.0594 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 -1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -1.1412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 -2.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -3.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -3.6150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 -3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 -2.5454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -3.1156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9594 -2.9144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8063 -2.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 -3.3914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 -2.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1315 -1.3148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5441 -0.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1739 -1.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 0.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9957 0.3189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5637 1.0621 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9982 2.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1963 3.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1899 4.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 2.1558 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0515 2.9704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 3.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9697 4.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 4.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 4.6162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 4.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 5.0005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 3.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 3.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 2.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 2.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 1.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -4.0114 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7428 -4.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 -4.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 -4.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1597 -4.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 -5.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 -6.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 -5.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4596 0.1893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 -0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7192 -1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 -1.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0203 -1.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8343 -1.9482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9719 -2.7610 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.2395 -3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6496 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7139 -3.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6815 -3.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3952 -2.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4306 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2256 -1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6810 -2.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1674 -2.9394 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -8.3937 -3.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8671 -4.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1905 -3.9468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 10 14 4 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 21 25 4 0 0 0 0 24 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 26 30 4 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 39 43 4 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 41 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 6 53 1 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 51 55 4 0 0 0 0 55 56 1 0 0 0 0 47 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 31 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 4 0 0 0 0 63 64 4 0 0 0 0 64 65 4 0 0 0 0 65 66 4 0 0 0 0 66 67 4 0 0 0 0 62 67 4 0 0 0 0 18 68 1 0 0 0 0 68 69 4 0 0 0 0 69 70 4 0 0 0 0 70 71 4 0 0 0 0 71 72 4 0 0 0 0 68 72 4 0 0 0 0 71 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 73 77 1 0 0 0 0 75 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 80 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 M END > DB02975 > Ge2270a > C56H55N15O10S6 > 1290.5204 > 1289.2581 > 1-{[2-(2-{35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl}-1,3-thiazol-4-yl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}pyrrolidine-2-carboxamide > InChI=1/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)/t29-,30-,35+,39-,43-,44-/m0/s1/f/h58-59,61,67-68H,57H2 > CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C8=NC(CO8)C(=O)N9CCCC9C(=O)N)C3=NC(=CS3)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C > CC1=C2C(=O)N[C@H](C3=NC(=C(S3)COC)C(=O)NCC(=O)N[C@H](C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C8=N[C@@H](CO8)C(=O)N9CCC[C@@H]9C(=O)N)C3=NC(=CS3)C(=O)N[C@H](C(=N2)S1)CC(=O)NC)[C@H](C1=CC=CC=C1)O)C(C)C $$$$ SDF file of DB02976 Uridine-5'-Monophosphate 2-Deoxy-2-Fluoro-Galactopyranosyl-Monophosphate Ester 36 38 0 0 0 0 999 V2000 -4.1516 -2.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 -1.6578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5377 -2.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -2.0993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1787 -2.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -2.5409 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.2002 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -1.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -2.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -1.5848 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.4748 -1.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 -1.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 -0.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 0.5976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4326 0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 1.6775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6480 1.9325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3931 2.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 1.2650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6619 1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 2.1624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 1.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 3.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 3.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 3.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 -1.3147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6688 -1.1432 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -0.7016 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7729 0.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -0.8732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3868 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > DB02976 > Uridine-5'-Monophosphate 2-Deoxy-2-Fluoro-Galactopyranosyl-Monophosphate Ester > C15H23FN2O16P2 > 568.2928 > 568.0507 > [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate > InChI=1/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1/f/h17,26,28H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)F)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)F)O)O $$$$ SDF file of DB02977 PNU177836 43 44 0 0 0 0 999 V2000 3.2637 4.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 3.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 2.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 1.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 0.4771 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8347 0.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 0.0646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3087 0.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 2.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 3.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 4.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 5.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 5.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 5.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 2.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4521 2.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 3.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 -0.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 -1.1729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0231 -0.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 -1.9979 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4058 -2.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 -3.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 -3.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 -4.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 -4.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 -4.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 -3.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 -2.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 -3.2354 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6106 -3.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -3.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -4.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 -4.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 -4.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -5.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 14 20 4 0 0 0 0 20 21 4 0 0 0 0 11 21 4 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 9 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 M END > DB02977 > PNU177836 > C31H47N3O9 > 605.7196 > 605.3312 > 2-(carboxymethyloxy)-5-[(2S,3R)-3-hydroxy-2-[[(1S,2S)-1-hydroxy-2-[[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-phenylpropyl]amino]-3-(pentylamino)propyl]benzoic acid > InChI=1/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27+,28-,30-/m0/s1/f/h35,39H > CCCCCNC(C(CC1=CC(=C(C=C1)OCC(=O)O)C(=O)O)NC(C(CC2=CC=CC=C2)NC(O)OC(C)(C)C)O)O > CCCCCN[C@@H]([C@H](CC1=CC(=C(C=C1)OCC(=O)O)C(=O)O)N[C@H]([C@H](CC2=CC=CC=C2)N[C@@H](O)OC(C)(C)C)O)O $$$$ SDF file of DB02978 Beta-Hydroxyleucine 10 9 0 0 0 0 999 V2000 0.9463 1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4732 -0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4732 0.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02978 > Beta-Hydroxyleucine > 2-amino-3-hydroxy-4-methylpentanoic acid $$$$ SDF file of DB02979 N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane 24 23 0 0 0 0 999 V2000 7.5048 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -0.3927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0764 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0991 0.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 -0.3534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 -0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 -0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2196 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3508 0.3534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0764 -0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0991 -0.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7792 0.3927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5048 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > DB02979 > N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane > C6H14N2S > 146.2538 > 146.0878 > N'-butyl-1-methylsulfanylmethanimidamide > InChI=1/C6H14N2S/c1-3-4-5-8-6(7)9-2/h3-5H2,1-2H3,(H2,7,8)/f/h7H2/b8-6- > CCCCN=C(N)SC > CCCCN=C(N)SC $$$$ SDF file of DB02980 Thymidine-5'-(Dithio)Phosphate 21 22 0 0 0 0 999 V2000 0.7183 -3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -2.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -1.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 -0.4245 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9087 -0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 0.6554 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5762 1.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 0.9103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1308 1.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 2.3081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 3.0927 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 2.8377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 3.3476 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 3.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 0.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 -1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 -0.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -2.1653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -2.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 -3.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 9 16 1 0 0 0 0 5 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB02980 > Thymidine-5'-(Dithio)Phosphate > C10H16N2O6PS2+ > 355.3476 > 355.0187 > hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-bis-sulfanylphosphanium > InChI=1/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13,16,20-21H,2,4H2,1H3/p+1/t6-,7+,8+/m0/s1/fC10H16N2O6PS2/h11H/q+1 > CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[P+](O)(S)S)O > CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P+](O)(S)S)O $$$$ SDF file of DB02981 Vitamin B6 Complexed with 2-Amino-Hexanoic Acid 24 24 0 0 0 0 999 V2000 -1.2801 -3.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 -2.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 -2.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 -1.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 -1.2547 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1488 -0.4297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 0.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 2.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 2.4578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 1.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 0.8078 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 1.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 0.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -1.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 -1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -2.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 8 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB02981 > Vitamin B6 Complexed with 2-Amino-Hexanoic Acid > C14H23N2O7P > 362.3154 > 362.1243 > (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid > InChI=1/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m0/s1/f/h18,20-21H > CCCCC(C(=O)O)NCC1=C(C(=NC=C1COP(=O)(O)O)C)O > CCCC[C@@H](C(=O)O)NCC1=C(C(=NC=C1COP(=O)(O)O)C)O $$$$ SDF file of DB02982 Bombykol 17 16 0 0 0 0 999 V2000 5.7158 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > DB02982 > Bombykol > C16H30O > 238.4088 > 238.2297 > (10E,12Z)-hexadeca-10,12-dien-1-ol > InChI=1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+ > CCCC=CC=CCCCCCCCCCO > CCC\C=C/C=C/CCCCCCCCCO $$$$ SDF file of DB02983 Para-Mercury-Benzenesulfonic Acid 11 11 0 0 0 0 999 V2000 0.8250 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1750 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 M END > DB02983 > Para-Mercury-Benzenesulfonic Acid > C6H5HgO3S > 357.7571 > 358.9666 > (4-sulfophenyl)mercury > InChI=1/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9);/f/h7H;/rC6H5HgO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)/f/h8H > C1=CC(=CC=C1S(=O)(=O)O)[Hg] > C1=CC(=CC=C1S(=O)(=O)O)[Hg] $$$$ SDF file of DB02984 4-[3-Methylsulfanylanilino]-6,7-Dimethoxyquinazoline 23 25 0 0 0 0 999 V2000 2.5783 2.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 1.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 1.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 0.6815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 -0.5560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 -0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 -0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 -1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 -2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 -3.0310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 -3.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 0.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 0.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 0.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 -0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 4 0 0 0 0 11 18 4 0 0 0 0 9 19 4 0 0 0 0 5 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 3 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB02984 > 4-[3-Methylsulfanylanilino]-6,7-Dimethoxyquinazoline > C17H17N3O2S > 327.4008 > 327.1041 > 6,7-dimethoxy-N-(3-methylsulfanylphenyl)quinazolin-4-amine > InChI=1/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)/f/h20H > COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)SC)OC > COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)SC)OC $$$$ SDF file of DB02985 8-Iodo-Guanine 12 13 0 0 0 0 999 V2000 1.9591 0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 0.7362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 0.0688 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 -0.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -1.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 -0.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 12 1 0 0 0 0 M END > DB02985 > 8-Iodo-Guanine > C5H4IN5O > 277.0226 > 276.9461 > 2-amino-8-iodo-3,7-dihydropurin-6-one > InChI=1/C5H4IN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)/f/h8,10H,7H2 > C12=C(NC(=NC1=O)N)N=C(N2)I > C12=C(NC(=NC1=O)N)N=C(N2)I $$$$ SDF file of DB02986 N-(2-Thienylmethyl)-2,5-Thiophenedisulfonamide 19 20 0 0 0 0 999 V2000 -1.0335 -2.1412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 -1.8862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -1.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 -2.6709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 -1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 -0.8467 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 -0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 0.4632 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 0.9482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 1.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 0.8426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 15 19 4 0 0 0 0 M END > DB02986 > N-(2-Thienylmethyl)-2,5-Thiophenedisulfonamide > 2-N-(thiophen-2-ylmethyl)thiophene-2,5-disulfonamide $$$$ SDF file of DB02987 Cysteine-S-Acetamide 11 10 0 0 0 0 999 V2000 -1.0480 -0.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 -0.0320 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2343 0.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 -0.1495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -0.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -1.0892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6139 0.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 0.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB02987 > Cysteine-S-Acetamide > 2-amino-3-[(carbamoylmethyl)sulfanyl]propanoic acid $$$$ SDF file of DB02988 Imino-Tryptophan 15 16 0 0 0 0 999 V2000 0.8564 -2.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -1.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -0.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 -0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 1.4738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 -0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 7 15 4 0 0 0 0 10 15 4 0 0 0 0 M END > DB02988 > Imino-Tryptophan > C11H10N2O2 > 202.2093 > 202.0742 > 2-imino-3-(1H-indol-3-yl)propanoic acid > InChI=1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/b12-9-/f/h14H > C1=CC=C2C(=C1)C(=CN2)CC(=N)C(=O)O > C1=CC=C2C(=C1)C(=CN2)CC(=N)C(=O)O $$$$ SDF file of DB02989 CRA_10972 25 27 0 0 0 0 999 V2000 3.2676 -2.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 -1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 -0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 -0.8892 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0324 0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 1.2072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7309 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 1.3648 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7309 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 -0.1277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 -1.1102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 0.1273 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 21 22 4 0 0 0 0 13 22 4 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M CHG 2 12 -1 25 1 M END > DB02989 > CRA_10972 > C18H20ClN4O2+ > 359.83 > 359.1275 > 2-[5-(amino-azaniumylidenemethyl)-6-chloro-2H-benzimidazol-3-ium-2-yl]-6-(2-methylpropoxy)phenolate > InChI=1/C18H19ClN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,18,24H,8H2,1-2H3,(H3,20,21)/p+1/fC18H20ClN4O2/h24h,22H,20-21H2/q+1 > CC(C)COC1=CC=CC(=C1[O-])C2[NH+]=C3C=C(C(=CC3=N2)Cl)C(=[NH2+])N > CC(C)COC1=CC=CC(=C1[O-])C2[NH+]=C3C=C(C(=CC3=N2)Cl)C(=[NH2+])N $$$$ SDF file of DB02990 C16-Fatty-Acyl-Substrate-Mimic 24 23 0 0 0 0 999 V2000 7.9214 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1959 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4930 0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 -0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 0.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 0.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 -0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2078 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 -0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 -0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -0.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 -0.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5058 0.3027 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2314 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6598 -0.0507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3626 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3400 1.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0882 -0.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB02990 > C16-Fatty-Acyl-Substrate-Mimic > C20H39NO2S > 357.5942 > 357.2702 > S-(2-acetamidoethyl) hexadecanethioate > InChI=1/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)/f/h21H > CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C > CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C $$$$ SDF file of DB02991 S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea 16 16 0 0 0 0 999 V2000 1.0717 -3.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.3719 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 2.1656 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 2.1656 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.9906 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > DB02991 > S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea > C10H11F3N2S > 248.268 > 248.0595 > 1-ethylsulfanyl-N'-[4-(trifluoromethyl)phenyl]methanimidamide > InChI=1/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)/f/h14H2/b15-9- > CCSC(=NC1=CC=C(C=C1)C(F)(F)F)N > CCSC(=NC1=CC=C(C=C1)C(F)(F)F)N $$$$ SDF file of DB02992 1-Deoxy-6-O-Phosphono-1-[(Phosphonomethyl)Amino]-L-Threo-Hexitol 21 20 0 0 0 0 999 V2000 0.7825 0.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 0.0982 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4970 -0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 0.0982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 -0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 0.0982 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 0.8127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 -0.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3549 0.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -0.3143 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0680 -1.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 0.0982 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6464 0.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 -0.3143 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3609 -1.1393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 -0.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5043 0.0982 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.9168 -0.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0918 0.8127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2188 0.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 M END > DB02992 > 1-Deoxy-6-O-Phosphono-1-[(Phosphonomethyl)Amino]-L-Threo-Hexitol > C7H19NO11P2 > 355.1734 > 355.0433 > [[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexyl]amino]methylphosphonic acid > InChI=1/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-/m1/s1/f/h13-14,16-17H > C(C(C(C(C(COP(=O)(O)O)O)O)O)O)NCP(=O)(O)O > C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)NCP(=O)(O)O $$$$ SDF file of DB02993 8-Methyl-9-Oxoguanine 12 13 0 0 0 0 999 V2000 2.2788 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9689 0.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 -0.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 -1.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9689 -0.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 M END > DB02993 > 8-Methyl-9-Oxoguanine > C6H6N4O2 > 166.1374 > 166.0491 > 5-amino-2-methyl-6H-[1,3]oxazolo[4,5-e]pyrimidin-7-one > InChI=1/C6H6N4O2/c1-2-8-3-4(11)9-6(7)10-5(3)12-2/h1H3,(H3,7,9,10,11)/f/h9H,7H2 > CC1=NC2=C(O1)N=C(NC2=O)N > CC1=NC2=C(O1)N=C(NC2=O)N $$$$ SDF file of DB02994 Hydroxydimethylarsine Oxide 5 4 0 0 0 0 999 V2000 0.5834 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 M END > DB02994 > Hydroxydimethylarsine Oxide > C2H6As > 104.9906 > 104.9685 > dimethylarsenic > InChI=1/C2H6As/c1-3-2/h1-2H3 > C[As]C > C[As]C $$$$ SDF file of DB02995 Cyclohexylammonium Ion 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 M CHG 1 1 1 M END > DB02995 > Cyclohexylammonium Ion > C6H14N+ > 100.1821 > 100.1126 > cyclohexylazanium > InChI=1/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1/fC6H14N/h7H/q+1 > C1CCC(CC1)[NH3+] > C1CCC(CC1)[NH3+] $$$$ SDF file of DB02996 2-(Thiomethylene)-4-Methylpentanoic Acid 10 9 0 0 0 0 999 V2000 1.1167 0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 0.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5489 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 -0.0656 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3028 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 1.0818 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 -0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 -1.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 -0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB02996 > 2-(Thiomethylene)-4-Methylpentanoic Acid > 4-methyl-2-(sulfanylmethyl)pentanoic acid $$$$ SDF file of DB02998 Methyltrienolone 21 24 0 0 0 0 999 V2000 2.3566 -1.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 -1.1022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8929 -1.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 -0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 -0.0223 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3821 0.3902 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3821 1.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 1.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 1.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 1.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 1.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 1.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 -0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 -1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 -0.8473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0378 -1.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB02998 > Methyltrienolone > C19H24O2 > 284.3927 > 284.1776 > (8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one > InChI=1/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1 > CC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C)O > C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O $$$$ SDF file of DB02999 Quisqualate 13 13 0 0 0 0 999 V2000 -0.9245 -0.8362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0076 -0.0154 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3383 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 0.1285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5826 -0.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -1.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 -0.0161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 0.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 1.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 0.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 1.1438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 -0.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB02999 > Quisqualate > C5H7N3O5 > 189.1262 > 189.0386 > (2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid > InChI=1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1/f/h7,9H > C(C(C(=O)O)N)N1C(=O)NC(=O)O1 > C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1 $$$$ SDF file of DB03000 9-Hydroxypropyladenine, S-Isomer 14 15 0 0 0 0 999 V2000 2.0254 -0.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 -1.2776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7284 -2.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 -1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -0.3214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 1.0135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 1.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 0.7585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 -0.4790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 5 14 4 0 0 0 0 8 14 4 0 0 0 0 M END > DB03000 > 9-Hydroxypropyladenine, S-Isomer > C8H11N5O > 193.2058 > 193.0964 > (2S)-1-(6-aminopurin-9-yl)propan-2-ol > InChI=1/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m0/s1/f/h9H2 > CC(CN1C=NC2=C1N=CN=C2N)O > C[C@@H](CN1C=NC2=C1N=CN=C2N)O $$$$ SDF file of DB03001 Peridinin 46 49 0 0 0 0 999 V2000 1.0042 8.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 8.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 8.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 7.4176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 6.7501 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8549 6.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 6.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 6.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 6.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 5.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 4.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2644 4.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 3.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 2.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 1.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2275 0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 -0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 -1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 -1.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 -2.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 -3.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8362 -3.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 -3.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 -4.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -4.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -3.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -5.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -5.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -6.3572 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4237 -6.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -7.1822 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7092 -8.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 -7.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -7.1822 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4342 -7.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -6.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 -5.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 -5.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 -5.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 5.3290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0693 4.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 4.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 5.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 10 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 5 46 1 0 0 0 0 M END > DB03001 > Peridinin > C39H50O7 > 630.8101 > 630.3557 > [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate > InChI=1/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1 > CC(=CC=CC=CC=C(C)C=C1C=C(C(=O)O1)C=CC23C(CC(CC2(O3)C)O)(C)C)C=C=C4C(CC(CC4(C)O)OC(=O)C)(C)C > C/C(=C\C=C\C=C\C=C(/C)\C=C/1\C=C(C(=O)O1)\C=C\[C@]23C(C[C@@H](C[C@]2(O3)C)O)(C)C)/C=C=C4C(C[C@@H](C[C@@]4(C)O)OC(=O)C)(C)C $$$$ SDF file of DB03002 4-Iodophenol 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 2 8 4 0 0 0 0 M END > DB03002 > 4-Iodophenol > C6H5IO > 220.0078 > 219.9385 > 4-iodophenol > InChI=1/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H > C1=CC(=CC=C1O)I > C1=CC(=CC=C1O)I $$$$ SDF file of DB03003 Glutathione Sulfonic Acid 23 22 0 0 0 0 999 V2000 3.0753 1.3810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 0.5560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3609 0.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 0.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 -0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 0.5560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 0.1435 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4970 -0.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 -1.0940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 -1.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -0.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 -1.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 1.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 0.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 0.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 -0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 0.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 0.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 -0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 0.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END > DB03003 > Glutathione Sulfonic Acid > C10H17N3O9S > 355.3217 > 355.0686 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6-/m0/s1/f/h12-13,15,18,20H > C(CC(=O)NC(CS(=O)(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N > C(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N $$$$ SDF file of DB03004 1-[(1s)-Carboxy-2-(Methylsulfinyl)Ethyl]-(3r)-[(5s)-5-Amino-5-Carboxypentanamido]-(4r)-Sulfanylazetidin-2-One 25 25 0 0 0 0 999 V2000 3.7686 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 0.3504 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4244 -0.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 0.4173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5696 0.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 0.2893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4050 1.0223 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -0.4967 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2000 -0.8753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -0.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 0.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3217 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 -0.2959 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7105 0.5282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5208 -1.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1765 -0.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -0.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 -1.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 1.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 1.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 9 21 1 0 0 0 0 6 21 1 0 0 0 0 21 22 2 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END > DB03004 > 1-[(1s)-Carboxy-2-(Methylsulfinyl)Ethyl]-(3r)-[(5s)-5-Amino-5-Carboxypentanamido]-(4r)-Sulfanylazetidin-2-One > C13H21N3O7S2 > 395.454 > 395.082 > (2S)-2-amino-6-[[(3R,4R)-1-[(2S)-1-hydroxy-3-[(S)-methylsulfinyl]-1-oxopropan-2-yl]-2-oxo-4-sulfanylazetidin-3-yl]amino]-6-oxohexanoic acid > InChI=1/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7+,9+,11+,25-/m0/s1/f/h15,19,21H > CS(=O)CC(C(=O)O)N1C(C(C1=O)NC(=O)CCCC(C(=O)O)N)S > C[S@](=O)C[C@H](C(=O)O)N1[C@@H]([C@@H](C1=O)NC(=O)CCC[C@@H](C(=O)O)N)S $$$$ SDF file of DB03005 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-5-Yl]Hexyl]-Phenanthridinium 50 57 0 0 0 0 999 V2000 4.4499 2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 3.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 4.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 4.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 4.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 4.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 5.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 5.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 5.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 5.8820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 4.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 4.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 3.4070 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1630 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 2.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 0.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2659 0.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2659 -0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 -0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 -0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2861 -0.9955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8736 -1.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -1.5385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -2.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6251 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -3.4495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 -4.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 -4.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 -3.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 -4.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 -5.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9243 -5.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 -5.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 -5.8704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 -5.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 -6.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 -5.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 -5.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2142 -4.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -4.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 2.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 0.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 0.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 0.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 3.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 20 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 28 41 4 0 0 0 0 36 41 4 0 0 0 0 13 42 4 0 0 0 0 42 43 1 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 43 48 4 0 0 0 0 42 49 4 0 0 0 0 5 49 4 0 0 0 0 49 50 4 0 0 0 0 2 50 4 0 0 0 0 M CHG 1 13 1 M END > DB03005 > 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-5-Yl]Hexyl]-Phenanthridinium > C42H45N8+ > 661.8603 > 661.3767 > 6-phenyl-5-[6-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine > InChI=1/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1/fC42H45N8/h44-45H/q+1 > C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCN4C(=CN=N4)CCCCCC[N+]5=C6C=C(C=CC6=C7C=CC(=CC7=C5C8=CC=CC=C8)N)N > C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCN4C(=CN=N4)CCCCCC[N+]5=C6C=C(C=CC6=C7C=CC(=CC7=C5C8=CC=CC=C8)N)N $$$$ SDF file of DB03006 4-Aminophenylarsonic Acid 11 11 0 0 0 0 999 V2000 -0.0000 -2.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1250 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 M END > DB03006 > 4-Aminophenylarsonic Acid > C6H8AsNO3 > 217.0542 > 216.972 > (4-aminophenyl)arsonic acid > InChI=1/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)/f/h9-10H > C1=CC(=CC=C1N)[As](=O)(O)O > C1=CC(=CC=C1N)[As](=O)(O)O $$$$ SDF file of DB03007 9r,13r-Opda 21 21 0 0 0 0 999 V2000 3.5927 3.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 0.0692 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1239 -0.3457 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3691 -0.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7173 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -0.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 -0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 -1.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3133 -0.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 -1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 -0.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB03007 > 9r,13r-Opda > C15H24O3 > 252.3493 > 252.1725 > 8-[(1R,5R)-5-ethyl-4-oxo-1-cyclopent-2-enyl]octanoic acid > InChI=1/C15H24O3/c1-2-13-12(10-11-14(13)16)8-6-4-3-5-7-9-15(17)18/h10-13H,2-9H2,1H3,(H,17,18)/t12-,13-/m1/s1/f/h17H > CCC1C(C=CC1=O)CCCCCCCC(=O)O > CC[C@@H]1[C@@H](C=CC1=O)CCCCCCCC(=O)O $$$$ SDF file of DB03008 5-Fluoro-Beta-L-Gulosyl Fluoride 13 13 0 0 0 0 999 V2000 1.0775 -1.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 -1.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -0.6290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2145 -1.4172 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 -0.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 0.6085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4582 1.0210 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 1.0210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0293 1.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 0.6085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3997 1.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 -0.2165 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3997 -0.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB03008 > 5-Fluoro-Beta-L-Gulosyl Fluoride > C6H11FO5 > 182.1469 > 182.0591 > (2R,3S,4R,5R)-2-fluoro-2-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C6H11FO5/c7-6(2-8)5(11)4(10)3(9)1-12-6/h3-5,8-11H,1-2H2/t3-,4-,5+,6+/m1/s1 > C1C(C(C(C(O1)(CO)F)O)O)O > C1[C@H]([C@H]([C@@H]([C@@](O1)(CO)F)O)O)O $$$$ SDF file of DB03009 2-[(2-Oxo-2-Piperidin-1-Ylethyl)Thio]-6-(Trifluoromethyl)Pyrimidin-4(1h)-One 21 22 0 0 0 0 999 V2000 0.6804 -3.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -2.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -1.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -1.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -0.6286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -1.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -0.6286 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 0.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 1.4339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 1.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 2.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 3.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 2.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 1.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -1.8661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 -0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 0.0859 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 -1.3430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 -0.2161 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 6 17 4 0 0 0 0 2 17 4 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > DB03009 > 2-[(2-Oxo-2-Piperidin-1-Ylethyl)Thio]-6-(Trifluoromethyl)Pyrimidin-4(1h)-One > C12H14F3N3O2S > 321.3187 > 321.0759 > 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-(trifluoromethyl)-1H-pyrimidin-4-one > InChI=1/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)/f/h16H > C1CCN(CC1)C(=O)CSC2=NC(=O)C=C(N2)C(F)(F)F > C1CCN(CC1)C(=O)CSC2=NC(=O)C=C(N2)C(F)(F)F $$$$ SDF file of DB03010 Epothilone B 35 37 0 0 0 0 999 V2000 0.8888 3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 2.8992 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0204 2.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 2.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 2.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6626 1.2652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1639 1.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 0.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6626 0.4349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3489 -0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 -0.9273 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0123 -1.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 -1.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 -2.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 -0.3891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6425 -1.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 0.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 -0.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 1.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1759 1.9962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8524 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 2.5786 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0397 3.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -2.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -1.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4883 -2.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 -2.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 -3.1075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -3.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 -4.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 -3.0544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 11 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 33 35 4 0 0 0 0 30 35 4 0 0 0 0 M END > DB03010 > Epothilone B > C27H41NO6S > 507.6825 > 507.2655 > (1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione > InChI=1/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17-,20-,21+,22-,24-,27+/m0/s1 > CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C > C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C $$$$ SDF file of DB03011 Adenosine-5'-(Dithio)Phosphate 23 25 0 0 0 0 999 V2000 1.0841 -3.3629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 -2.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7986 -2.1254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7986 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 -0.8879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -1.0455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 -1.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -2.3803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -2.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -0.2608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1850 0.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 1.0740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4150 1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 2.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 2.8148 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 3.0698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 2.5599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 3.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 0.8191 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1220 1.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -0.0059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1220 -0.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB03011 > Adenosine-5'-(Dithio)Phosphate > C10H13N5O3 > 251.2419 > 251.1018 > (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol > InChI=1/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1/f/h11H2 > C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O > C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)CO)O $$$$ SDF file of DB03012 Phenylalanine-N-Sulfonamide 16 16 0 0 0 0 999 V2000 1.0377 -1.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -1.7531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 -2.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -2.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8038 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB03012 > Phenylalanine-N-Sulfonamide > C9H12N2O4S > 244.2676 > 244.0518 > (2S)-3-phenyl-2-(sulfamoylamino)propanoic acid > InChI=1/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1/f/h12H,10H2 > C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)N > C1=CC=C(C=C1)C[C@@H](C(=O)O)NS(=O)(=O)N $$$$ SDF file of DB03013 Di(N-Acetyl-D-Glucosamine) 29 30 0 0 0 0 999 V2000 -0.3942 -2.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 -3.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 -3.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -2.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -1.9060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7492 -1.4935 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4637 -1.9060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 -0.6685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -0.2560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0348 0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 0.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 -0.6685 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3942 -0.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 0.5690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3203 0.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 1.8065 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0348 2.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 1.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 2.2190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3942 3.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 1.8065 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8231 2.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 0.9815 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8231 0.5690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 0.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 -1.4935 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3942 -1.9060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 12 28 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > DB03013 > Di(N-Acetyl-D-Glucosamine) > C16H28N2O11 > 424.4003 > 424.1693 > N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > InChI=1/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15+,16+/m1/s1/f/h17-18H > CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O > CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O $$$$ SDF file of DB03014 Heme 43 50 0 0 0 0 999 V2000 2.8165 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 0.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 1.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 2.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 2.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 3.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 1.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5751 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 0.1205 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5349 0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 -1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -1.3304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 -2.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 -2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 -2.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -1.3191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7983 -2.1432 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 0.7751 0.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 -0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 -1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -2.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 -2.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9634 -2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 -2.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -3.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 2.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 2.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 3.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 3.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 3.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 12 25 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 9 26 1 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 20 29 1 0 0 0 0 29 30 2 0 0 0 0 17 31 4 0 0 0 0 31 32 1 0 0 0 0 31 33 4 0 0 0 0 15 33 4 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 13 36 1 0 0 0 0 36 37 2 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 36 43 1 0 0 0 0 M CHG 2 12 1 24 1 M END > DB03014 > Heme > C34H36N4O4 > 564.674 > 564.2737 > 15,19-bis(2-carboxyethyl)-5,10-diethenyl-4,9,14,20-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) > InChI=1/C34H36N4O4/c1-7-21-22(8-2)30-15-28-20(6)24(10-12-34(41)42)32(37-28)16-31-23(9-11-33(39)40)19(5)27(36-31)13-25-17(3)18(4)26(35-25)14-29(21)38-30/h8,13-16,37-38H,2,7,9-12H2,1,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-14-,27-13-,28-15-,29-14-,30-15-,31-16-,32-16-/f/h39,41H > CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)C)C)CCC(=O)O)CCC(=O)O)C)C=C > CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)C)C)CCC(=O)O)CCC(=O)O)C)C=C $$$$ SDF file of DB03015 6-Hydroxy-1,6-Dihydro Purine Nucleoside 19 21 0 0 0 0 999 V2000 2.6995 -1.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -1.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -1.4616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2784 -0.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -0.3817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0088 -1.0491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8162 -1.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -1.7166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2388 -2.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 0.4029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 1.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 1.7378 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5458 1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 1.8954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2603 2.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 1.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 0.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 10 19 4 0 0 0 0 13 19 4 0 0 0 0 M CHG 1 12 1 M END > DB03015 > 6-Hydroxy-1,6-Dihydro Purine Nucleoside > C10H15N4O5+ > 271.2499 > 271.1042 > (2R,3R,4S,5R)-2-[(6S)-6-hydroxy-6,7-dihydro-3H-purin-9-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol > InChI=1/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/p+1/t4-,6-,7-,9+,10-/m1/s1/fC10H15N4O5/h11,13H/q+1 > C1=NC(C2=C(N1)[N+](=CN2)C3C(C(C(O3)CO)O)O)O > C1=N[C@H](C2=C(N1)[N+](=CN2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O $$$$ SDF file of DB03016 CRA_1801 19 21 0 0 0 0 999 V2000 2.7234 -1.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -0.1853 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0089 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 0.8946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.4403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 0.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 -1.2018 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 1 0 0 0 0 M CHG 2 3 1 19 -1 M END > DB03016 > CRA_1801 > C13H12N5O+ > 254.2673 > 254.1042 > 2-[5-(amino-azaniumylidenemethyl)-2H-benzimidazol-1-ium-2-yl]pyridin-3-olate > InChI=1/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,13,19H,(H3,14,15)/p+1/fC13H12N5O/h19h,17H,14-15H2/q+1 > C1=CC(=C(N=C1)C2[NH+]=C3C=CC(=CC3=N2)C(=[NH2+])N)[O-] > C1=CC(=C(N=C1)C2[NH+]=C3C=CC(=CC3=N2)C(=[NH2+])N)[O-] $$$$ SDF file of DB03017 Lauric Acid 38 37 0 0 0 0 0 0 0999 V2000 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2392 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6192 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 38 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 M END > DB03017 > Lauric Acid > C12H24O2 > 200.3178 > 200.1776 > dodecanoic acid > InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/f/h13H > CCCCCCCCCCCC(=O)O > CCCCCCCCCCCC(=O)O $$$$ SDF file of DB03018 3,4-Dimethylaniline 9 9 0 0 0 0 999 V2000 0.1588 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 2 8 4 0 0 0 0 8 9 1 0 0 0 0 M END > DB03018 > 3,4-Dimethylaniline > C8H11N > 121.1796 > 121.0891 > 3,4-dimethylaniline > InChI=1/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3 > CC1=C(C=C(C=C1)N)C > CC1=C(C=C(C=C1)N)C $$$$ SDF file of DB03019 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine 14 15 0 0 0 0 999 V2000 -1.8412 -1.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 -1.9426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 -0.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 -0.5448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2826 0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 0.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 1.9762 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2826 1.7462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 1.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 1.0787 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 M END > DB03019 > 4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine > C8H5Cl2N3S > 246.1164 > 244.9581 > 4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine > InChI=1/C8H5Cl2N3S/c9-6-3-4(7(10)14-6)5-1-2-12-8(11)13-5/h1-3H,(H2,11,12,13)/f/h11H2 > C1=CN=C(N=C1C2=C(SC(=C2)Cl)Cl)N > C1=CN=C(N=C1C2=C(SC(=C2)Cl)Cl)N $$$$ SDF file of DB03020 5-Beta-D-Ribofuranosylnicotinamide Adenine Dinucleotide 44 48 0 0 0 0 999 V2000 6.4095 -0.2018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4095 1.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 1.2272 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5220 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 -0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.9163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7016 -1.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -1.8095 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7764 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 -1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.9957 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.6908 -2.7493 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0197 -1.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -2.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -1.8463 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.5508 -2.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -1.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 -0.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -0.0560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3145 0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 1.0240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5841 0.3565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4091 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -0.3109 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3541 -1.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 1.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 2.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 3.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 2.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 3.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 4.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 2.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 1.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 -2.2220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3307 -3.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -1.6699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6646 -1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 35 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 31 40 4 0 0 0 0 34 40 4 0 0 0 0 12 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 10 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 2 6 1 16 -1 M END > DB03020 > 5-Beta-D-Ribofuranosylnicotinamide Adenine Dinucleotide > C21H27N7O14P2 > 663.4251 > 663.1091 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(5-carbamoylpyridin-1-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate > InChI=1/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1/f/h24,36H,22-23H2 > C1=C(C=[NH+]C=C1C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N > C1=C(C=[NH+]C=C1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N $$$$ SDF file of DB03021 Ulapualide A 63 66 0 0 0 0 999 V2000 -0.8584 0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5986 0.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 1.2868 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3550 1.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 0.9091 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0024 0.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 -0.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 -1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 -2.2669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8226 -2.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -2.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 -3.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -4.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 -5.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 -4.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2384 -4.0997 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7882 -3.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 -3.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8848 -4.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 -3.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9100 -2.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -3.0703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2529 -1.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0660 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1249 -0.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1175 -1.0745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4222 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8698 1.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 1.9581 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2965 2.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 1.5168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3909 2.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3635 0.9478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9324 1.7042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7411 2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 1.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0169 1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1024 0.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6742 1.9123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5962 2.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4201 1.5642 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.5067 0.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0381 0.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3655 -0.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0600 2.0803 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.0158 2.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8445 1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5647 2.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2971 1.8590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3662 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9528 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7033 2.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 20 24 4 0 0 0 0 23 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 25 29 4 0 0 0 0 28 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 5 40 1 0 0 0 0 40 41 1 0 0 0 0 33 42 4 0 0 0 0 30 42 4 0 0 0 0 3 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 M END > DB03021 > Ulapualide A > C37H51N3O10 > 697.8149 > 697.3574 > (1E)-11-[(24Z)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate > InChI=1/C37H51N3O10/c1-7-25(41)15-14-22(2)32(46-6)18-33-24(4)31(45-5)12-9-13-34-38-29(20-47-34)36-40-30(21-49-36)37-39-28(19-48-37)23(3)16-26(42)10-8-11-27(43)17-35(44)50-33/h9,13,19-24,27,31-33,43H,7-8,10-12,14-18H2,1-6H3/b13-9+/t22-,23-,24+,27-,31-,32-,33-/m0/s1 > CCC(=O)CCC(C)C(CC1C(C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(CC(=O)CCCC(CC(=O)O1)O)C)OC)C)OC > CCC(=O)CC[C@H](C)[C@H](C[C@H]1[C@@H]([C@H](C\C=C\C2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)[C@H](CC(=O)CCC[C@@H](CC(=O)O1)O)C)OC)C)OC $$$$ SDF file of DB03022 3-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate 29 30 0 0 0 0 999 V2000 -0.8655 -4.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -4.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -3.3245 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3753 -3.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -2.7114 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7906 -2.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 -1.9268 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0782 -1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 -1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -0.5290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 0.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 0.8058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 1.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 2.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 2.7181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 3.5028 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 3.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 3.2478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 4.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -0.6866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 -0.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > DB03022 > 3-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate > C13H21N4O11P > 440.2998 > 440.0944 > 3-[2,6,8-trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate > InChI=1/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7-,9+/m1/s1/f/h14-15,25-26H > C(CN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O)COP(=O)(O)O > C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@H]([C@@H](CO)O)O)O)COP(=O)(O)O $$$$ SDF file of DB03023 1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine 21 23 0 0 0 0 999 V2000 1.2612 -1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -2.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 -2.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 -2.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 -1.2524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 -0.5849 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2217 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 1.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9865 2.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 3.2210 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 -0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 1.0651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 -0.1724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 -1.4099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 8 14 4 0 0 0 0 7 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 5 21 4 0 0 0 0 15 21 4 0 0 0 0 M CHG 1 6 1 M END > DB03023 > 1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine > C15H17ClN5+ > 302.782 > 302.1172 > 1-tert-butyl-3-(4-chlorophenyl)-2H-pyrazolo[4,5-e]pyrimidin-1-ium-4-amine > InChI=1/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19,20)/p+1/fC15H17ClN5/h20H,17H2/q+1 > CC(C)(C)[N+]1=C2C(=C(N1)C3=CC=C(C=C3)Cl)C(=NC=N2)N > CC(C)(C)[N+]1=C2C(=C(N1)C3=CC=C(C=C3)Cl)C(=NC=N2)N $$$$ SDF file of DB03024 2-Methyl-3-(2-Aminothiazolo)Propanal 11 11 0 0 0 0 999 V2000 -1.0481 -0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 0.0633 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4619 0.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 -0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 -0.6898 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 0.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 0.6170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 -0.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > DB03024 > 2-Methyl-3-(2-Aminothiazolo)Propanal > C7H10N2OS > 170.2321 > 170.0514 > (2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal > InChI=1/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/t5-/m0/s1/f/h8H2 > CC(CC1=CSC(=N1)N)C=O > C[C@@H](CC1=CSC(=N1)N)C=O $$$$ SDF file of DB03025 1-Octen-3-Ol 9 8 0 0 0 0 999 V2000 2.6372 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 -0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 -0.0131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0248 -0.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 0.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > DB03025 > 1-Octen-3-Ol > C8H16O > 128.212 > 128.1201 > (3S)-oct-1-en-3-ol > InChI=1/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1 > CCCCCC(C=C)O > CCCCC[C@@H](C=C)O $$$$ SDF file of DB03026 Phosphoglycolohydroxamic Acid 10 9 0 0 0 0 999 V2000 2.3542 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -0.5131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 0.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 0.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 0.0270 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 -0.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > DB03026 > Phosphoglycolohydroxamic Acid > C2H6NO6P > 171.0459 > 170.9933 > [2-(hydroxyamino)-2-oxoethyl] dihydrogen phosphate > InChI=1/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/f/h3,6-7H > C(C(=O)NO)OP(=O)(O)O > C(C(=O)NO)OP(=O)(O)O $$$$ SDF file of DB03027 7-Hydroxy-Pyrazolo[4,3-D]Pyrimidine 10 11 0 0 0 0 999 V2000 0.4982 -1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 0.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 0.1650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 M END > DB03027 > 7-Hydroxy-Pyrazolo[4,3-D]Pyrimidine > C5H4N4O > 136.1115 > 136.0385 > 1,4-dihydropyrazolo[3,4-e]pyrimidin-7-one > InChI=1/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)/f/h6,9H > C1=NNC2=C1NC=NC2=O > C1=NNC2=C1NC=NC2=O $$$$ SDF file of DB03028 1h-Benoximidazole-2-Carboxylic Acid 12 13 0 0 0 0 999 V2000 2.0353 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 M END > DB03028 > 1h-Benoximidazole-2-Carboxylic Acid > C8H6N2O2 > 162.1454 > 162.0429 > 1H-benzimidazole-2-carboxylic acid > InChI=1/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)/f/h9,11H > C1=CC=C2C(=C1)NC(=N2)C(=O)O > C1=CC=C2C(=C1)NC(=N2)C(=O)O $$$$ SDF file of DB03029 Ortho-Xylene 8 8 0 0 0 0 999 V2000 0.1786 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 M END > DB03029 > Ortho-Xylene > C8H10 > 106.165 > 106.0783 > 1,2-dimethylbenzene > InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 > CC1=CC=CC=C1C > CC1=CC=CC=C1C $$$$ SDF file of DB03030 4-(2-Thienyl)-1-(4-Methylbenzyl)-1h-Imidazole 18 20 0 0 0 0 999 V2000 1.6466 -3.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 -2.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -1.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 -1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 -0.0659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 1.0141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 2.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 2.7211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 3.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3461 3.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3461 2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2644 -2.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 -2.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 12 16 4 0 0 0 0 5 17 4 0 0 0 0 17 18 4 0 0 0 0 2 18 4 0 0 0 0 M END > DB03030 > 4-(2-Thienyl)-1-(4-Methylbenzyl)-1h-Imidazole > C15H14N2S > 254.3501 > 254.0878 > 1-[(4-methylphenyl)methyl]-4-thiophen-2-ylimidazole > InChI=1/C15H14N2S/c1-12-4-6-13(7-5-12)9-17-10-14(16-11-17)15-3-2-8-18-15/h2-8,10-11H,9H2,1H3 > CC1=CC=C(C=C1)CN2C=C(N=C2)C3=CC=CS3 > CC1=CC=C(C=C1)CN2C=C(N=C2)C3=CC=CS3 $$$$ SDF file of DB03031 Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Octyl-Amide 38 42 0 0 0 0 999 V2000 -1.4889 -6.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -5.9622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 -6.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -5.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 -4.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 -3.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7661 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 -3.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 -4.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 -5.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 -4.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 -3.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 -3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -2.6548 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 -2.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 -2.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 -1.8103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 -0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -0.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1094 1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 3.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 3.4843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 4.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 4.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 4.7074 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6359 4.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 4.8043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4471 5.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 6.0738 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1328 5.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 5.7990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2866 5.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 4.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 5.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 31 36 1 0 0 0 0 35 37 1 0 0 0 0 29 37 1 0 0 0 0 33 38 1 0 0 0 0 29 38 1 0 0 0 0 M END > DB03031 > Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Octyl-Amide > C31H45N3O3S > 539.7723 > 539.3182 > N-[8-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]octyl]adamantane-1-carboxamide > InChI=1/C31H45N3O3S/c1-34(2)28-13-9-12-27-26(28)11-10-14-29(27)38(36,37)33-16-8-6-4-3-5-7-15-32-30(35)31-20-23-17-24(21-31)19-25(18-23)22-31/h9-14,23-25,33H,3-8,15-22H2,1-2H3,(H,32,35)/f/h32H > CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C3)CC(C5)C4 > CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C3)CC(C5)C4 $$$$ SDF file of DB03032 S-Octylglutathione 28 27 0 0 0 0 999 V2000 6.5675 -0.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8395 -0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1394 -0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 -0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 -0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 -0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 -0.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 -0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 -0.3828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 -0.3343 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3011 -0.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0012 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9732 0.5387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 -0.6253 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.1853 -1.4498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8574 -0.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 0.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5855 -0.5768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 0.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 0.8782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 1.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 2.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 1.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 2.9153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END > DB03032 > S-Octylglutathione > C18H33N3O6S > 419.5361 > 419.209 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-octylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14-/m0/s1/f/h20-21,23,26H > CCCCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N > CCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N $$$$ SDF file of DB03033 1-Methyloxy-4-Sulfone-Benzene 11 11 0 0 0 0 999 V2000 0.6495 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.4625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 M END > DB03033 > 1-Methyloxy-4-Sulfone-Benzene > C7H7O3S- > 171.1937 > 171.0116 > 4-methoxybenzenesulfinate > InChI=1/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5H,1H3,(H,8,9)/p-1/fC7H7O3S/q-1 > COC1=CC=C(C=C1)S(=O)[O-] > COC1=CC=C(C=C1)S(=O)[O-] $$$$ SDF file of DB03034 Dextrofloxacine 26 29 0 0 0 0 999 V2000 2.3907 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 -0.4918 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6763 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 0.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 1.5707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 3.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 4.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 0.7457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 -1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -2.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 -2.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -0.9043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 -2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 6 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 4 0 0 0 0 17 23 4 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > DB03034 > Dextrofloxacine > C18H20FN3O4 > 361.3675 > 361.1438 > 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid > InChI=1/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/f/h24H > CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O > CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O $$$$ SDF file of DB03035 1,8-Di-Hydroxy-4-Nitro-Anthraquinone 21 23 0 0 0 0 999 V2000 1.6331 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 1.5321 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9393 1.9446 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5103 1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 9 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 2 18 4 0 0 0 0 6 18 4 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > DB03035 > 1,8-Di-Hydroxy-4-Nitro-Anthraquinone > 4,5-dihydroxy-1-nitro-9,10-dihydroanthracene-9,10-dione $$$$ SDF file of DB03037 Oxidized Acetyl Dithranol 22 24 0 0 0 0 999 V2000 2.9228 0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 -0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 -1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 11 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 8 20 4 0 0 0 0 20 21 4 0 0 0 0 5 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > DB03037 > Oxidized Acetyl Dithranol > C16H10O6 > 298.247 > 298.0477 > 2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid > InChI=1/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)/f/h18H > C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)CC(=O)O > C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)CC(=O)O $$$$ SDF file of DB03038 LY341770 33 36 0 0 0 0 999 V2000 4.4834 4.1879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7689 3.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 4.1879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 3.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 4.0304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 3.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 2.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 1.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 1.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 -0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 0.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 -1.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 -2.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -1.5707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 -2.3553 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3952 -2.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 -3.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 -3.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 -2.9309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7846 -3.3434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6131 -4.1504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 -4.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 -3.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 -2.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 2.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 2.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 1.7129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7689 2.9504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 22 26 4 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 7 30 4 0 0 0 0 4 30 4 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 2 33 1 0 0 0 0 M END > DB03038 > LY341770 > C20H21N9O4 > 451.4386 > 451.1717 > (2S)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid > InChI=1/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/t13-/m0/s1/f/h22-24,28,32H,21H2 > C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)NC(CCC4=NNN=N4)C(=O)O > C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)N[C@@H](CCC4=NNN=N4)C(=O)O $$$$ SDF file of DB03039 4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide 22 23 0 0 0 0 999 V2000 0.0131 -3.0563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -3.0562 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 -3.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -3.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -2.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 -1.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 -1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 0.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 0.6562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 1.4812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 2.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 3.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 2.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 3.1313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > DB03039 > 4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide > C14H12F2N2O3S > 326.3185 > 326.0537 > N-[(2,5-difluorophenyl)methyl]-4-sulfamoylbenzamide > InChI=1/C14H12F2N2O3S/c15-11-3-6-13(16)10(7-11)8-18-14(19)9-1-4-12(5-2-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)/f/h18H,17H2 > C1=CC(=CC=C1C(=O)NCC2=C(C=CC(=C2)F)F)S(=O)(=O)N > C1=CC(=CC=C1C(=O)NCC2=C(C=CC(=C2)F)F)S(=O)(=O)N $$$$ SDF file of DB03040 Nitrilotriacetic Acid 13 12 0 0 0 0 999 V2000 -0.9267 0.6266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2954 0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 1.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2089 -0.3957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 -0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 -0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6202 0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 -0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 0.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 -0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03040 > Nitrilotriacetic Acid > C6H9NO6 > 191.1388 > 191.043 > 2-(bis(carboxymethyl)amino)acetic acid > InChI=1/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H > C(C(=O)O)N(CC(=O)O)CC(=O)O > C(C(=O)O)N(CC(=O)O)CC(=O)O $$$$ SDF file of DB03041 Udp-Glucuronic Acid 37 39 0 0 0 0 999 V2000 -3.8626 -1.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0556 -1.7024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5036 -2.3155 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7585 -3.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 -2.1440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4417 -1.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 -0.7463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8007 -0.9178 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3527 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 0.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 0.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 0.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 -2.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 -2.5856 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.1661 -3.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 -1.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 -2.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 -1.6294 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.5089 -1.8844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 -1.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 -0.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 -0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 0.5529 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4668 0.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 1.6329 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6822 1.8878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4272 2.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 1.2204 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6278 1.2204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 2.1178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8879 1.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 2.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 3.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 3.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 3.4232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 2.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 3.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 30 36 1 0 0 0 0 36 37 2 0 0 0 0 M END > DB03041 > Udp-Glucuronic Acid > C15H22N2O18P2 > 580.2853 > 580.0343 > (2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid > InChI=1/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1/f/h16,24,27,29H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O $$$$ SDF file of DB03042 5-Phosphoarabinonic Acid 15 14 0 0 0 0 999 V2000 -0.1571 1.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 0.2722 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7268 -0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 0.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 0.1701 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 0.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 -0.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 -0.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 -0.2382 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5696 -1.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4536 0.0680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5714 0.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1018 -0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 -1.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8679 -0.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB03042 > 5-Phosphoarabinonic Acid > C5H11O9P > 246.1092 > 246.0141 > (2S,3R,4R)-2,3,4-trihydroxy-5-phosphonooxypentanoic acid > InChI=1/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3-,4+/m1/s1/f/h9,11-12H > C(C(C(C(C(=O)O)O)O)O)OP(=O)(O)O > C([C@H]([C@H]([C@@H](C(=O)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB03043 (S)-2-Amino-3-(6h-Selenolo[2,3-B]-Pyrrol-4-Yl)-Propionic Acid 14 15 0 0 0 0 999 V2000 1.5526 -0.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 -0.7596 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1936 -0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 1.5314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 1.5314 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -1.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -2.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -1.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 4 11 4 0 0 0 0 7 11 4 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB03043 > (S)-2-Amino-3-(6h-Selenolo[2,3-B]-Pyrrol-4-Yl)-Propionic Acid > 2-amino-3-{selenopheno[2,3-b]pyrrol-4-yl}propanoic acid $$$$ SDF file of DB03044 1-(5-Tert-Butyl-2-P-Tolyl-2h-Pyrazol-3-Yl)-3-[4-(2-Morpholin-4-Yl-Ethoxy)-Naphthalen-1-Yl]-Urea 39 43 0 0 0 0 999 V2000 -1.8609 -5.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 -4.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 -4.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 -4.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 -3.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8062 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 -3.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 -2.8593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -3.0309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 -2.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 -1.6264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 -0.3889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 -0.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 0.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 2.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 3.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 4.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 4.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 4.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 4.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 5.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 5.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 5.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 0.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -2.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 -3.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -2.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 8 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 20 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 17 35 4 0 0 0 0 30 35 4 0 0 0 0 10 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 M END > DB03044 > 1-(5-Tert-Butyl-2-P-Tolyl-2h-Pyrazol-3-Yl)-3-[4-(2-Morpholin-4-Yl-Ethoxy)-Naphthalen-1-Yl]-Urea > C31H37N5O3 > 527.6572 > 527.2896 > 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea > InChI=1/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)/f/h32-33H > CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5 > CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5 $$$$ SDF file of DB03045 Pantothenyl-Aminoethanol-Acetate Pivalic Acid 27 26 0 0 0 0 999 V2000 5.9106 1.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 0.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6666 0.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 0.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5104 0.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 0.4563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 -0.8048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 0.3593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 -0.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -0.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 0.3108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2300 1.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 -0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 -0.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3386 0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 -0.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0303 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0023 -1.4353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1463 -0.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4864 0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END > DB03045 > Pantothenyl-Aminoethanol-Acetate Pivalic Acid > C18H32N2O7 > 388.4559 > 388.221 > [(3R)-4-[[3-(2-acetyloxyethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropanoate > InChI=1/C18H32N2O7/c1-12(21)26-10-9-19-13(22)7-8-20-15(24)14(23)18(5,6)11-27-16(25)17(2,3)4/h14,23H,7-11H2,1-6H3,(H,19,22)(H,20,24)/t14-/m0/s1/f/h19-20H > CC(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)COC(=O)C(C)(C)C)O > CC(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COC(=O)C(C)(C)C)O $$$$ SDF file of DB03046 7-Methoxy-8-[1-(Methylsulfonyl)-1h-Pyrazol-4-Yl]Naphthalene-2-Carboximidamide 24 26 0 0 0 0 999 V2000 2.5095 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 0.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 -0.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -1.6321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 -1.6321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 -0.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 -2.2995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 -2.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 -2.9670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 -0.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 0.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 13 17 4 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 2 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB03046 > 7-Methoxy-8-[1-(Methylsulfonyl)-1h-Pyrazol-4-Yl]Naphthalene-2-Carboximidamide > C16H16N4O3S > 344.3882 > 344.0943 > 7-methoxy-8-(1-methylsulfonylpyrazol-4-yl)naphthalene-2-carboximidamide > InChI=1/C16H16N4O3S/c1-23-14-6-5-10-3-4-11(16(17)18)7-13(10)15(14)12-8-19-20(9-12)24(2,21)22/h3-9H,1-2H3,(H3,17,18)/f/h17H,18H2/b17-16- > COC1=C(C2=C(C=CC(=C2)C(=N)N)C=C1)C3=CN(N=C3)S(=O)(=O)C > COC1=C(C2=C(C=CC(=C2)C(=N)N)C=C1)C3=CN(N=C3)S(=O)(=O)C $$$$ SDF file of DB03047 L-Alpha-Phosphatidyl-Beta-Oleoyl-Gamma-Palmitoyl-Phosphatidylethanolamine 49 48 0 0 0 0 999 V2000 -12.9334 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2189 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5044 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7900 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0755 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3610 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6466 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9321 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2176 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5031 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7887 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0742 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 0.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 -0.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 -0.3031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0729 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0705 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2139 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9284 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3573 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7863 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5007 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2152 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9297 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6442 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3586 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0731 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7876 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5020 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 0.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 1.7594 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.3268 1.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 1.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 2.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 2.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 3.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 4.2344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 19 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > DB03047 > L-Alpha-Phosphatidyl-Beta-Oleoyl-Gamma-Palmitoyl-Phosphatidylethanolamine > C39H68NO8P > 709.9329 > 709.4683 > [(2R)-3-(2-aminoethoxy-hydroxyphosphoryl)oxy-2-[(9E,12E)-hexadeca-9,12-dienoyl]oxypropyl] (8E,12Z,16E)-octadeca-8,12,16-trienoate > InChI=1/C39H68NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h3,5,8,10-11,13-14,16,18,20,37H,4,6-7,9,12,15,17,19,21-36,40H2,1-2H3,(H,43,44)/b5-3+,10-8+,13-11+,16-14+,20-18+/t37-/m1/s1/f/h43H > CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCCC=CCCC=CC)COP(=O)(O)OCCN > CCC\C=C\C\C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C\CC\C=C/CC\C=C\C)COP(=O)(O)OCCN $$$$ SDF file of DB03048 6-Carboxymethyluracil 12 12 0 0 0 0 999 V2000 1.1908 -1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 12 1 0 0 0 0 M END > DB03048 > 6-Carboxymethyluracil > C6H7N2O4+ > 171.1308 > 171.0406 > 2-(2-hydroxy-6-oxo-3H-pyrimidin-1-ium-4-yl)acetic acid > InChI=1/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)/p+1/fC6H7N2O4/h7-8,10,12H/q+1 > C1=C(NC(=[NH+]C1=O)O)CC(=O)O > C1=C(NC(=[NH+]C1=O)O)CC(=O)O $$$$ SDF file of DB03049 S-Selanyl Cysteine 8 7 0 0 0 0 999 V2000 -0.2957 1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 0.1844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5560 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 0.3483 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 0.0205 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB03049 > S-Selanyl Cysteine > 2-amino-3-(selanylsulfanyl)propanoic acid $$$$ SDF file of DB03050 Geran-8-Yl Geran 20 19 0 0 0 0 999 V2000 5.4260 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 0.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 -0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 -0.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 -0.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2990 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > DB03050 > Geran-8-Yl Geran > C20H34 > 274.484 > 274.2661 > (6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene > InChI=1/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,8-10,12-13,16H2,1-6H3/b18-7+,19-15+,20-14+ > CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C > C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C $$$$ SDF file of DB03051 Tetrahydrofuran-2-Carboxylic Acid 8 8 0 0 0 0 999 V2000 -0.9387 1.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 -0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 0.0090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1998 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 0.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 M END > DB03051 > Tetrahydrofuran-2-Carboxylic Acid > C5H8O3 > 116.1152 > 116.0473 > (2S)-oxolane-2-carboxylic acid > InChI=1/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1/f/h6H > C1CC(OC1)C(=O)O > C1C[C@H](OC1)C(=O)O $$$$ SDF file of DB03052 Dazoxiben 29 30 0 0 0 0 0 0 0999 V2000 5.3147 -0.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 3.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -2.9588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -3.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -2.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 3.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 -3.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 -2.3511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 -0.8762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 -1.5664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -4.3682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 -1.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 0.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 0.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 1.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 1.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -4.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 4.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 16 2 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > DB03052 > Dazoxiben > C12H12N2O3 > 232.2353 > 232.0848 > 4-(2-imidazol-1-ylethoxy)benzoic acid > InChI=1/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)/f/h15H > C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2 > C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2 $$$$ SDF file of DB03053 1-Aminocyclopropylphosphonate 8 8 0 0 0 0 999 V2000 -0.0262 0.5460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -0.1645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1836 -0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 0.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 -0.1094 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.4851 -0.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 0.7137 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2532 -0.0544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 M CHG 1 7 -1 M END > DB03053 > 1-Aminocyclopropylphosphonate > C3H8NO3P > 137.0743 > 137.0242 > (1-aminocyclopropyl)phosphonic acid > InChI=1/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/f/h5-6H > C1CC1(N)P(=O)(O)O > C1CC1(N)P(=O)(O)O $$$$ SDF file of DB03054 Tribromomethane 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > DB03054 > Tribromomethane > CHBr3 > 252.7306 > 249.7628 > bromoform > InChI=1/CHBr3/c2-1(3)4/h1H > C(Br)(Br)Br > C(Br)(Br)Br $$$$ SDF file of DB03056 4-Piperidino-Piperidine 12 13 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 M END > DB03056 > 4-Piperidino-Piperidine > C10H20N2 > 168.2792 > 168.1626 > 1-piperidin-4-ylpiperidine > InChI=1/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2 > C1CCN(CC1)C2CCNCC2 > C1CCN(CC1)C2CCNCC2 $$$$ SDF file of DB03057 Malonaldehyde 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > DB03057 > Malonaldehyde > C3H4O2 > 72.0627 > 72.0211 > propanedial > InChI=1/C3H4O2/c4-2-1-3-5/h2-3H,1H2 > C(C=O)C=O > C(C=O)C=O $$$$ SDF file of DB03058 Isatoic Anhydride 9 9 0 0 0 0 999 V2000 0.3969 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > DB03058 > Isatoic Anhydride > C7H9NO > 123.1525 > 123.0684 > (2-aminophenyl)methanol > InChI=1/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2 > C1=CC=C(C(=C1)CO)N > C1=CC=C(C(=C1)CO)N $$$$ SDF file of DB03059 Acetoacetyl-Coenzyme A 54 56 0 0 0 0 999 V2000 -2.2216 -9.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -8.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 -9.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 -7.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -7.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -8.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 -6.7191 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 -6.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 -5.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 -5.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 -4.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 -3.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -4.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -3.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 -2.9154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 -2.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 -1.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 -1.7594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8179 -2.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 -0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 -1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 -0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -0.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0766 0.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 1.0376 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.9833 0.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 1.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 1.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 2.3430 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.0666 3.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 1.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 2.8279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 2.9773 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4931 3.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 4.0572 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7764 3.3898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6014 3.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 2.7224 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5465 1.9377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 1.7662 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 0.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 2.5732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1604 1.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 4.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 5.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 6.1767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 5.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 6.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 7.1593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 5.9218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 5.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 4.6843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 5.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 2 0 0 0 0 36 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 1 0 0 0 0 49 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 45 54 4 0 0 0 0 48 54 4 0 0 0 0 M END > DB03059 > Acetoacetyl-Coenzyme A > C25H40N7O18P3S > 851.6075 > 851.1363 > S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate > InChI=1/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20?,24-/m1/s1/f/h27-28,39-40,42,44H,26H2 > CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O > CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O $$$$ SDF file of DB03060 Sri-9662 25 27 0 0 0 0 999 V2000 2.7150 -3.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -2.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -2.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -1.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 0.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 2.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 2.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7152 2.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 0.7755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 -0.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -1.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 15 22 4 0 0 0 0 22 23 4 0 0 0 0 12 23 4 0 0 0 0 23 24 1 0 0 0 0 9 25 4 0 0 0 0 3 25 4 0 0 0 0 M END > DB03060 > Sri-9662 > C18H19N5O2 > 337.3758 > 337.1539 > 6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[3,2-e]pyrimidine-2,4-diamine > InChI=1/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4-/f/h19-20H2 > CC1=C2C(=NC(=NC2=NC=C1C=CC3=C(C=CC(=C3)OC)OC)N)N > CC1=C2C(=NC(=NC2=NC=C1\C=C/C3=C(C=CC(=C3)OC)OC)N)N $$$$ SDF file of DB03061 (R)-N-(1-Methyl-Hexyl)-Formamide 10 9 0 0 0 0 999 V2000 2.9293 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.1237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6430 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.2888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 0.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > DB03061 > (R)-N-(1-Methyl-Hexyl)-Formamide > C8H17NO > 143.2267 > 143.131 > N-[(2R)-heptan-2-yl]formamide > InChI=1/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/t8-/m1/s1/f/h9H > CCCCCC(C)NC=O > CCCCC[C@@H](C)NC=O $$$$ SDF file of DB03062 (1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone 30 33 0 0 0 0 999 V2000 4.0630 1.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 2.5025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6825 3.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 3.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 3.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 2.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 0.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 2.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 2.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5311 2.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 2.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 1.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5311 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5311 0.0518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 -1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -1.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -2.4232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -2.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -3.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -4.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -4.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -5.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -4.8982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -4.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 1.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 15 28 4 0 0 0 0 11 28 4 0 0 0 0 28 29 4 0 0 0 0 9 29 4 0 0 0 0 29 30 1 0 0 0 0 M END > DB03062 > (1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone > C23H24N4O3 > 404.4617 > 404.1848 > (1-methylimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone > InChI=1/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3 > CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)C(=O)C4=NC=CN4C > CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)C(=O)C4=NC=CN4C $$$$ SDF file of DB03063 N-(1-Benzyl-3-{[3-(1,3-Dioxo-1,3-Dihydro-Isoindol-2-Yl)-Propionyl]-[2-(Hexahydro-Benzo[1,3]Dioxol-5-Yl)-Ethyl]-Amino}-2-Hydroxy-Propyl)-4-Benzyloxy-3,5-Dimethoxy-Benzamide 59 65 0 0 0 0 999 V2000 -0.2809 3.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 3.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 2.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 2.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 3.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 3.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 3.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 4.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 4.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 5.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 6.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 6.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 7.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 6.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 6.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0192 0.6108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -0.1861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0486 -0.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7081 0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 -0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 -0.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 0.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7406 1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 0.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 -0.5423 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2483 -0.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 -1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 -1.7975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 -1.3895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4212 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 -0.5644 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.6347 -0.3095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1197 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6347 -1.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 -1.3894 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1356 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 -2.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -3.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 -3.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 -3.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 -4.2769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 -3.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 -3.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 -4.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 -4.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 -5.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 -5.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 -5.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 -5.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 -5.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -5.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 4 0 0 0 0 3 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 22 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 36 44 1 0 0 0 0 33 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 52 57 4 0 0 0 0 57 58 1 0 0 0 0 49 58 1 0 0 0 0 58 59 2 0 0 0 0 M END > DB03063 > N-(1-Benzyl-3-{[3-(1,3-Dioxo-1,3-Dihydro-Isoindol-2-Yl)-Propionyl]-[2-(Hexahydro-Benzo[1,3]Dioxol-5-Yl)-Ethyl]-Amino}-2-Hydroxy-Propyl)-4-Benzyloxy-3,5-Dimethoxy-Benzamide > C46H51N3O10 > 805.9112 > 805.3574 > N-[(2S,3S)-4-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)ethyl-[3-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-dimethoxy-4-(phenylmethoxy)benzamide > InChI=1/C46H51N3O10/c1-55-40-25-33(26-41(56-2)43(40)57-28-32-13-7-4-8-14-32)44(52)47-36(23-30-11-5-3-6-12-30)37(50)27-48(21-19-31-17-18-38-39(24-31)59-29-58-38)42(51)20-22-49-45(53)34-15-9-10-16-35(34)46(49)54/h3-16,25-26,31,36-39,50H,17-24,27-29H2,1-2H3,(H,47,52)/t31u,36-,37-,38?,39?/m0/s1/f/h47H > COC1=CC(=CC(=C1OCC2=CC=CC=C2)OC)C(=O)NC(CC3=CC=CC=C3)C(CN(CCC4CCC5C(C4)OCO5)C(=O)CCN6C(=O)C7=CC=CC=C7C6=O)O > COC1=CC(=CC(=C1OCC2=CC=CC=C2)OC)C(=O)N[C@@H](CC3=CC=CC=C3)[C@H](CN(CCC4CCC5C(C4)OCO5)C(=O)CCN6C(=O)C7=CC=CC=C7C6=O)O $$$$ SDF file of DB03064 3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline 18 18 0 0 0 0 999 V2000 -5.2656 0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5705 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 -0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 -0.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9831 0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -0.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4443 -0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -0.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7444 -1.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 0.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.8596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 1.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > DB03064 > 3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline > C14H23NO3 > 253.3373 > 253.1678 > 4-decyl-5-hydroxy-1H-pyrrole-2,3-dione > InChI=1/C14H23NO3/c1-2-3-4-5-6-7-8-9-10-11-12(16)14(18)15-13(11)17/h2-10H2,1H3,(H2,15,16,17,18)/f/h15,17H > CCCCCCCCCCC1=C(NC(=O)C1=O)O > CCCCCCCCCCC1=C(NC(=O)C1=O)O $$$$ SDF file of DB03065 7-Nitroindazole-2-Carboxamidine 15 16 0 0 0 0 999 V2000 2.2726 -0.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 1.0995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 0.3850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2345 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2345 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 -0.2824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 -1.2650 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2345 -1.6775 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6634 -1.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 2 13 1 14 -1 M END > DB03065 > 7-Nitroindazole-2-Carboxamidine > C8H7N5O2 > 205.1735 > 205.06 > 7-nitroindazole-2-carboximidamide > InChI=1/C8H7N5O2/c9-8(10)12-4-5-2-1-3-6(13(14)15)7(5)11-12/h1-4H,(H3,9,10)/f/h9H,10H2/b9-8+ > C1=CC2=CN(N=C2C(=C1)[N+](=O)[O-])C(=N)N > C1=CC2=CN(N=C2C(=C1)[N+](=O)[O-])C(=N)N $$$$ SDF file of DB03066 D-Lactic Acid 6 5 0 0 0 0 999 V2000 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB03066 > D-Lactic Acid > C3H6O3 > 90.0779 > 90.0317 > (2R)-2-hydroxypropanoic acid > InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1/f/h5H > CC(C(=O)O)O > C[C@H](C(=O)O)O $$$$ SDF file of DB03067 4-{2,4-Bis[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid 61 64 0 0 0 0 0 0 0999 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.5263 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -6.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.6603 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.5263 -5.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 23 2 0 0 0 0 3 26 2 0 0 0 0 4 42 1 0 0 0 0 4 60 1 0 0 0 0 5 43 1 0 0 0 0 5 61 1 0 0 0 0 6 42 2 0 0 0 0 7 43 2 0 0 0 0 8 14 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 13 48 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 27 30 2 0 0 0 0 27 42 1 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 43 1 0 0 0 0 31 51 1 0 0 0 0 32 36 1 0 0 0 0 32 52 1 0 0 0 0 33 38 2 0 0 0 0 33 53 1 0 0 0 0 34 37 1 0 0 0 0 34 54 1 0 0 0 0 35 40 2 0 0 0 0 35 55 1 0 0 0 0 36 39 2 0 0 0 0 37 41 2 0 0 0 0 38 39 1 0 0 0 0 38 56 1 0 0 0 0 39 57 1 0 0 0 0 40 41 1 0 0 0 0 40 58 1 0 0 0 0 41 59 1 0 0 0 0 M CHG 4 8 -1 10 -1 14 1 15 1 M END > DB03067 > 4-{2,4-Bis[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid > C28H18N4O11 > 586.4627 > 586.0972 > 4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalic acid > InChI=1/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)/f/h29-30,35,37H > C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=CC(=C(C=C2)OC3=CC(=C(C=C3)C(=O)O)C(=O)O)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-] > C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=CC(=C(C=C2)OC3=CC(=C(C=C3)C(=O)O)C(=O)O)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-] $$$$ SDF file of DB03068 Zebularine 28 29 0 1 0 0 0 0 0999 V2000 3.6377 -0.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2068 -0.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 -2.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -2.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 0.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 0.9571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 2.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2558 -0.6307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9467 -1.5817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4467 -0.0429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9467 -1.5817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3589 -2.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 2.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6942 -1.0691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 -2.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 0.2386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 -1.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -2.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -2.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -0.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 -2.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 1.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 2.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 3.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 8 2 1 6 0 0 0 2 23 1 0 0 0 0 9 3 1 6 0 0 0 3 24 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 14 2 0 0 0 0 10 6 1 1 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 14 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 1 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > DB03068 > Zebularine > C9H12N2O5 > 228.202 > 228.0746 > 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one > InChI=1/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1 > C1=CN(C(=O)N=C1)C2C(C(C(O2)CO)O)O > C1=CN(C(=O)N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O $$$$ SDF file of DB03069 Cytidine-5'-Diphospho-Beta-D-Xylose 34 36 0 0 0 0 999 V2000 -3.3813 -3.3514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 -2.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 -2.3953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 -1.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6165 -0.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 -1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6784 -1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 -0.2129 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5769 0.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 0.8670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9095 1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1558 1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 1.5013 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.0267 2.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 0.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 1.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 1.6506 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.2683 2.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 0.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 1.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 0.4946 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1052 0.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9451 -1.1464 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0314 -1.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6126 -0.6614 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3663 -0.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 0.1590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1938 0.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 1.1219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6165 1.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 0.4545 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6714 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 22 29 1 0 0 0 0 29 30 1 0 0 0 0 11 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 9 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > DB03069 > Cytidine-5'-Diphospho-Beta-D-Xylose > C14H23N3O15P2 > 535.291 > 535.0604 > [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl] hydrogen phosphate > InChI=1/C14H23N3O15P2/c15-7-1-2-17(14(23)16-7)12-10(21)9(20)6(30-12)4-29-33(24,25)32-34(26,27)31-13-11(22)8(19)5(18)3-28-13/h1-2,5-6,8-13,18-22H,3-4H2,(H,24,25)(H,26,27)(H2,15,16,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1/f/h24,26H,15H2 > C1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O)O)O > C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O)O $$$$ SDF file of DB03070 Selenazole-4-Carboxyamide-Adenine Dinucleotide 43 47 0 0 0 0 999 V2000 6.4797 0.5227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 1.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8985 1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 0.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 0.5325 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.0666 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 -0.1349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -0.9356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8336 -1.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -1.8288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9084 -2.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 -1.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 -2.0150 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8228 -2.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -1.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -2.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -1.8656 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.4188 -2.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -1.1982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 -1.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 -0.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 -0.0753 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1825 0.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 1.0046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4520 0.3372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2770 0.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 -0.3303 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2221 -1.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 1.7892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7371 2.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 3.1241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0067 2.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7211 3.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7211 4.1067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4356 2.8692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4356 2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7211 1.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0067 2.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -2.2413 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4628 -3.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 -1.6893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7966 -1.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 1 0 0 0 0 34 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 30 39 4 0 0 0 0 33 39 4 0 0 0 0 11 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 9 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > DB03070 > Selenazole-4-Carboxyamide-Adenine Dinucleotide > C19H25N7O14P2Se > 716.3478 > 717.01 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12-,13-,14-,19-/m1/s1/f/h32,34H,20-21H2 > C1=C(N=C([Se]1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N > C1=C(N=C([Se]1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N $$$$ SDF file of DB03071 4-Methylidene-5-One 14 14 0 0 0 0 999 V2000 -0.2314 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -1.3737 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1948 -1.8291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5574 -0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -0.1070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -0.0254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8778 -0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2354 1.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2548 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 4 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB03071 > 4-Methylidene-5-One > 2-[2-(1-aminoethyl)-5-hydroxy-4-methyl-1H-imidazol-1-yl]acetic acid $$$$ SDF file of DB03072 2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone 28 31 0 0 0 0 999 V2000 3.9296 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 1.7973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 2 12 4 0 0 0 0 6 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 22 28 4 0 0 0 0 M END > DB03072 > 2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone > C23H24FN3O > 377.4546 > 377.1903 > 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-8-methyl-1H-quinazolin-4-one > InChI=1/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)/f/h25H > CC1=CC=CC2=C1NC(=NC2=O)CCCN3CCC(=CC3)C4=CC=C(C=C4)F > CC1=CC=CC2=C1NC(=NC2=O)CCCN3CCC(=CC3)C4=CC=C(C=C4)F $$$$ SDF file of DB03073 3-Methoxybenzamide 11 11 0 0 0 0 999 V2000 1.1042 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 0.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03073 > 3-Methoxybenzamide > C8H9NO2 > 151.1626 > 151.0633 > 3-methoxybenzamide > InChI=1/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)/f/h9H2 > COC1=CC=CC(=C1)C(=O)N > COC1=CC=CC(=C1)C(=O)N $$$$ SDF file of DB03074 7-Deaza-7-Cyano-Guanine 13 14 0 0 0 0 999 V2000 1.9917 1.1722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 1.1722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 1.0147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 -0.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 -1.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4462 -1.8895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 -0.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 -0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 -1.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 -0.0653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 7 10 4 0 0 0 0 4 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 13 1 0 0 0 0 M END > DB03074 > 7-Deaza-7-Cyano-Guanine > 2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile $$$$ SDF file of DB03075 (Diphosphono)Aminophosphonic Acid 13 12 0 0 0 0 999 V2000 1.6500 0.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.1649 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 0.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.5496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5496 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -1.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.1649 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -0.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 0.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 M END > DB03075 > (Diphosphono)Aminophosphonic Acid > H6NO9P3 > 256.9702 > 256.9255 > [(hydroxy-phosphonooxyphosphoryl)amino]phosphonic acid > InChI=1/H6NO9P3/c2-11(3,4)1-12(5,6)10-13(7,8)9/h(H2,7,8,9)(H4,1,2,3,4,5,6)/f/h1-3,5,7-8H > N(P(=O)(O)O)P(=O)(O)OP(=O)(O)O > N(P(=O)(O)O)P(=O)(O)OP(=O)(O)O $$$$ SDF file of DB03076 AHA047 45 49 0 0 0 0 999 V2000 1.7708 -5.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -4.4227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 -4.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 -4.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 -3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -2.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -1.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 -1.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 -0.7102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 -0.3523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0157 -0.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 -1.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -1.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 -2.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 -2.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 -0.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 0.4521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3586 0.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 1.0971 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3979 1.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 1.0971 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1430 1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 3.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 3.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 4.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 4.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 4.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 3.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 0.4521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 0.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 2.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 2.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 3.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 2.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1513 1.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 -0.3523 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 -1.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 -0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 -2.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 36 41 4 0 0 0 0 34 42 1 0 0 0 0 11 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 2 0 0 0 0 9 45 4 0 0 0 0 5 45 4 0 0 0 0 M END > DB03076 > AHA047 > C34H37N3O7S > 631.7385 > 631.2352 > 3-[[(3R,4S,5S,6R)-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-7-(phenylmethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methylbenzamide > InChI=1/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1/f/h35H > CNC(=O)C1=CC(=CC=C1)CN2C(C(C(C(N(S2(=O)=O)CC3=CC=CC=C3)COC4=CC=CC=C4)O)O)COC5=CC=CC=C5 > CNC(=O)C1=CC(=CC=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(S2(=O)=O)CC3=CC=CC=C3)COC4=CC=CC=C4)O)O)COC5=CC=CC=C5 $$$$ SDF file of DB03077 3-Amino-4-{3-[2-(2-Propoxy-Ethoxy)-Ethoxy]-Propylamino}-Cyclobut-3-Ene-1,2-Dione 21 21 0 0 0 0 999 V2000 -6.6540 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9512 -0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2256 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5228 -0.2804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7972 0.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 -0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 0.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 0.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 -0.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 -0.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 -0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 -0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 -1.0473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3710 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0966 0.8615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 1.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB03077 > 3-Amino-4-{3-[2-(2-Propoxy-Ethoxy)-Ethoxy]-Propylamino}-Cyclobut-3-Ene-1,2-Dione > C14H24N2O5 > 300.3508 > 300.1685 > 3-amino-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]cyclobut-3-ene-1,2-dione > InChI=1/C14H24N2O5/c1-2-5-19-7-9-21-10-8-20-6-3-4-16-12-11(15)13(17)14(12)18/h16H,2-10,15H2,1H3 > CCCOCCOCCOCCCNC1=C(C(=O)C1=O)N > CCCOCCOCCOCCCNC1=C(C(=O)C1=O)N $$$$ SDF file of DB03078 Pasbn 20 21 0 0 0 0 999 V2000 1.5037 -0.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -0.1444 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.1463 -0.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 0.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 1.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 1.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 2.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 3.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 3.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 3.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 2.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -0.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 -1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 -2.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 -2.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -2.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -2.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -3.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > DB03078 > Pasbn > C14H13O5P > 292.2238 > 292.0501 > (2-formylphenyl) phenylmethyl hydrogen phosphate > InChI=1/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)/f/h16H > C1=CC=C(C=C1)COP(=O)(O)OC2=CC=CC=C2C=O > C1=CC=C(C=C1)COP(=O)(O)OC2=CC=CC=C2C=O $$$$ SDF file of DB03079 Alpha-Ribazole-5'-Phosphate Derivative 22 24 0 0 0 0 999 V2000 2.0727 -1.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 -0.6662 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4053 0.1588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0727 0.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 0.4137 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1358 -0.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 -0.9212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3657 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 -1.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -2.6620 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 -2.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 -2.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -3.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 1.1983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 1.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 2.5332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 2.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 2.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 2.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 14 22 4 0 0 0 0 17 22 4 0 0 0 0 M END > DB03079 > Alpha-Ribazole-5'-Phosphate Derivative > C12H16N2O7P+ > 331.2384 > 331.0695 > [(2R,3S,4R,5S)-5-(6H-benzimidazol-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1,3-4,6,9-12,15-16H,2,5H2,(H-,17,18,19)/p+1/t9-,10-,11-,12+/m1/s1/fC12H16N2O7P/h17-18H/q+1 > C1C=CC2=NC=[N+](C2=C1)C3C(C(C(O3)COP(=O)(O)O)O)O > C1C=CC2=NC=[N+](C2=C1)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB03080 17-Dmag 44 45 0 0 0 0 999 V2000 -0.8139 -3.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3735 -3.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 -2.1925 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2150 -2.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -1.9245 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7596 -2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 -0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8707 -0.5885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 -1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 -1.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7270 -2.6881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 -3.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4415 -3.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 0.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 0.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 1.4877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 2.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 2.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 2.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 2.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 2.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 2.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 1.6882 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0931 2.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 2.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 0.9901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7388 1.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9962 2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7094 2.9037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7706 2.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8743 -0.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5145 -1.3177 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2425 -1.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 -1.8743 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4069 -2.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8931 0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -0.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 30 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 3 39 1 0 0 0 0 39 40 1 0 0 0 0 35 41 1 0 0 0 0 23 42 1 0 0 0 0 19 43 1 0 0 0 0 8 43 1 0 0 0 0 43 44 2 0 0 0 0 M END > DB03080 > 17-Dmag > C32H48N4O8 > 616.7455 > 616.3472 > [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-(2-dimethylaminoethylamino)-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate > InChI=1/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20-,25-,26+,28-,30-/m0/s1/f/h35H,33H2 > CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC > C[C@H]1C[C@@H]([C@@H]([C@H](\C=C(\[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)/C)C)O)OC $$$$ SDF file of DB03081 Crc200 (Chiron-Behring) 42 44 0 0 0 0 999 V2000 -0.1015 -5.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 -5.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 -4.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 -4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 -3.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 -3.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 -2.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -3.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 -3.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 -4.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 -4.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 -2.1335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -2.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 -1.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 -1.2535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 -0.8366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6448 -1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 -1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 -2.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 -2.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -0.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 0.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 0.3707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 1.2141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1040 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 2.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 2.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2994 3.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 3.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 3.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 4.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 5.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 5.3380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 2.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2846 2.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 3.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 4.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 4.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 3 10 4 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 24 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 37 42 1 0 0 0 0 M END > DB03081 > Crc200 (Chiron-Behring) > C29H39N5O7S > 601.7143 > 601.257 > (3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoic acid > InChI=1/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m0/s1/f/h30,32,35H,31H2/b30-27- > CC1=CC(=C(C(=C1S(=O)(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)C(=N)N)C(=O)N3CCCCC3)C)C)OC > CC1=CC(=C(C(=C1S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC2=CC=C(C=C2)C(=N)N)C(=O)N3CCCCC3)C)C)OC $$$$ SDF file of DB03082 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide 31 34 0 0 0 0 999 V2000 4.2407 -2.7411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -3.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 -2.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 -1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 -1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 -1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 -1.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 -0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 1.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 1.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 3.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 3.0339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 0.5589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 1.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 -2.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 -3.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 12 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 25 26 4 0 0 0 0 10 26 4 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 6 30 4 0 0 0 0 30 31 4 0 0 0 0 3 31 4 0 0 0 0 M END > DB03082 > 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide > C23H21N7O > 411.4591 > 411.1808 > N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide > InChI=1/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)/f/h25,29-30H,26H2/b25-21- > C1=CN=C(N=C1)NC2=C3C=C(C=CC3=CC(=C2)C(=O)NC4=CC=C(C=C4)CN)C(=N)N > C1=CN=C(N=C1)NC2=C3C=C(C=CC3=CC(=C2)C(=O)NC4=CC=C(C=C4)CN)C(=N)N $$$$ SDF file of DB03083 IC261 23 25 0 0 0 0 999 V2000 -1.0096 -3.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 -2.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 -1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 -1.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 -2.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 -0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 1.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 2.1851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 0.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4154 -0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 0.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 -0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 10 19 1 0 0 0 0 14 19 4 0 0 0 0 8 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 4 0 0 0 0 3 23 4 0 0 0 0 M END > DB03083 > IC261 > C18H17NO4 > 311.3319 > 311.1158 > (3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one > InChI=1/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+/f/h19H > COC1=CC(=C(C(=C1)OC)C=C2C3=CC=CC=C3NC2=O)OC > COC1=CC(=C(C(=C1)OC)\C=C\2/C3=CC=CC=C3NC2=O)OC $$$$ SDF file of DB03084 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine 33 37 0 0 0 0 999 V2000 -0.5699 2.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 1.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 0.5789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -0.5011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 -0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 -1.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 -2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 -2.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 -3.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -3.8945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5961 -2.6683 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 -1.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7822 -0.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 -0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 -0.0886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 1.3404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 1.3404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9716 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 1.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 0.6259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 0.8088 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8936 1.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 2.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 1.7787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 2.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 8 15 4 0 0 0 0 7 16 4 0 0 0 0 4 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 21 26 4 0 0 0 0 17 26 4 0 0 0 0 5 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 27 33 1 0 0 0 0 M END > DB03084 > Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine > C25H30Cl2N6 > 485.4519 > 484.1909 > N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-3-propylimidazol-4-yl]pyrimidin-2-amine > InChI=1/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)/f/h29H > CCCN1C(=NC(=C1C2=NC(=NC=C2)NC3CC3)C4=CC(=C(C=C4)Cl)Cl)C5CCN(CC5)C > CCCN1C(=NC(=C1C2=NC(=NC=C2)NC3CC3)C4=CC(=C(C=C4)Cl)Cl)C5CCN(CC5)C $$$$ SDF file of DB03085 Hydroxyacetic Acid 5 4 0 0 0 0 999 V2000 1.1226 -0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 0.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > DB03085 > Hydroxyacetic Acid > C2H4O3 > 76.0514 > 76.016 > 2-hydroxyacetic acid > InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/f/h4H > C(C(=O)O)O > C(C(=O)O)O $$$$ SDF file of DB03086 N'-(2s,3r)-3-Amino-4-Cyclohexyl-2-Hydroxy-Butano-N-(4-Methylphenyl)Hydrazide 22 23 0 0 0 0 999 V2000 -1.0068 -4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 -3.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 -3.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 -2.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 -2.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 -1.2938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 -0.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 -0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 0.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 0.3562 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1367 -0.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 1.1812 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2923 1.5937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 1.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 2.4188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8511 2.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 3.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 4.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 3.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 2.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 -3.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 5 21 4 0 0 0 0 21 22 4 0 0 0 0 2 22 4 0 0 0 0 M END > DB03086 > N'-(2s,3r)-3-Amino-4-Cyclohexyl-2-Hydroxy-Butano-N-(4-Methylphenyl)Hydrazide > C17H27N3O2 > 305.4152 > 305.2103 > (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(4-methylphenyl)butanehydrazide > InChI=1/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/t15-,16+/m1/s1/f/h20H > CC1=CC=C(C=C1)NNC(=O)C(C(CC2CCCCC2)N)O > CC1=CC=C(C=C1)NNC(=O)[C@H]([C@@H](CC2CCCCC2)N)O $$$$ SDF file of DB03087 2-(Sec-Butyl)Thiazole 9 9 0 0 0 0 999 V2000 -1.9564 -0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 0.2318 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8001 1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 0.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 -0.7422 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 0.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 0.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 M END > DB03087 > 2-(Sec-Butyl)Thiazole > C7H11NS > 141.2339 > 141.0612 > 2-[(2R)-butan-2-yl]-1,3-thiazole > InChI=1/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3/t6-/m1/s1 > CCC(C)C1=NC=CS1 > CC[C@@H](C)C1=NC=CS1 $$$$ SDF file of DB03088 Pyroglutamic Acid 9 9 0 0 0 0 999 V2000 -1.1724 1.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -0.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -0.0111 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0339 -0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 -0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 0.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 0.4475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 9 1 0 0 0 0 M END > DB03088 > Pyroglutamic Acid > C5H7NO3 > 129.114 > 129.0426 > (2S)-5-oxopyrrolidine-2-carboxylic acid > InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1/f/h6,8H > C1CC(=O)NC1C(=O)O > C1CC(=O)N[C@@H]1C(=O)O $$$$ SDF file of DB03089 L-Iso-Aspartate 9 8 0 0 0 0 999 V2000 -0.4206 -0.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.0546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4311 0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.2567 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7455 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M CHG 1 8 -1 M END > DB03089 > L-Iso-Aspartate > 2-amino-3-carboxypropanoate $$$$ SDF file of DB03090 Ethylaminobenzylmethylcarbonyl Group 13 13 0 0 0 0 999 V2000 0.8244 -2.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.5231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -0.6981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6046 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > DB03090 > Ethylaminobenzylmethylcarbonyl Group > C11H15NO > 177.2429 > 177.1154 > (2R)-2-ethylamino-3-phenylpropanal > InChI=1/C11H15NO/c1-2-12-11(9-13)8-10-6-4-3-5-7-10/h3-7,9,11-12H,2,8H2,1H3/t11-/m1/s1 > CCNC(CC1=CC=CC=C1)C=O > CCN[C@H](CC1=CC=CC=C1)C=O $$$$ SDF file of DB03091 4-Amido-4-Carbamoyl-Butyric Acid 10 9 0 0 0 0 999 V2000 -0.6430 -1.1137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.2887 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0714 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -0.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.9488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB03091 > 4-Amido-4-Carbamoyl-Butyric Acid > C5H10N2O3 > 146.1445 > 146.0691 > (4R)-4,5-diamino-5-oxopentanoic acid > InChI=1/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m1/s1/f/h8H,7H2 > C(CC(=O)O)C(C(=O)N)N > C(CC(=O)O)[C@H](C(=O)N)N $$$$ SDF file of DB03092 5-Hydroxymethyl-Chonduritol 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB03092 > 5-Hydroxymethyl-Chonduritol > C7H12O5 > 176.1672 > 176.0685 > (1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol > InChI=1/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5+,6-,7-/m0/s1 > C1=C(C(C(C(C1O)O)O)O)CO > C1=C([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)CO $$$$ SDF file of DB03093 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine 22 24 0 0 0 0 999 V2000 3.7555 1.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 0.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 1.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 1.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 0.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 1.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -0.0845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 -0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 0.8980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 -0.3395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 -1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 -1.5770 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 -1.5770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 -1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -1.4194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 13 20 4 0 0 0 0 20 21 4 0 0 0 0 11 21 4 0 0 0 0 9 22 4 0 0 0 0 3 22 4 0 0 0 0 M END > DB03093 > 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine > C14H14FN5O2 > 303.2917 > 303.1132 > 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-7H-purin-6-amine > InChI=1/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)/f/h17H,16H2 > COC1=CC(=C(C=C1)OC)CC2=NC3=C(N2)C(=NC(=N3)F)N > COC1=CC(=C(C=C1)OC)CC2=NC3=C(N2)C(=NC(=N3)F)N $$$$ SDF file of DB03094 3,5-Dihydro-5-Methylidene-4h-Imidazol-4-On 15 15 0 0 0 0 999 V2000 -0.3905 -1.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -1.4531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0358 -1.9086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -0.6297 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0943 -0.1865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 0.6123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4127 1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 1.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 0.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3788 1.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 -0.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3944 1.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB03094 > 3,5-Dihydro-5-Methylidene-4h-Imidazol-4-On > 2-[2-(1-aminoethyl)-4-(aminomethyl)-5-oxoimidazolidin-1-yl]acetic acid $$$$ SDF file of DB03095 Tetramethylammonium Ion 5 4 0 0 0 0 999 V2000 0.5834 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M CHG 1 2 1 M END > DB03095 > Tetramethylammonium Ion > C4H12N+ > 74.1448 > 74.097 > tetramethylazanium > InChI=1/C4H12N/c1-5(2,3)4/h1-4H3/q+1 > C[N+](C)(C)C > C[N+](C)(C)C $$$$ SDF file of DB03096 N-Aminoethylmorpholine 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 M END > DB03096 > N-Aminoethylmorpholine > C6H14N2O > 130.1882 > 130.1106 > 2-morpholin-4-ylethanamine > InChI=1/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2 > C1COCCN1CCN > C1COCCN1CCN $$$$ SDF file of DB03097 Pmp-Hydroxyisoxazole, Pyridoxamine-5-Phosphate-Hydroxyisoxazole 22 23 0 0 0 0 999 V2000 -2.3085 -1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 -1.9797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -1.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 -1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 -1.2936 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -0.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -2.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -1.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 0.9873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 1.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 2.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 2.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 3.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 2.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 0.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 15 19 4 0 0 0 0 19 20 1 0 0 0 0 12 21 4 0 0 0 0 2 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > DB03097 > Pmp-Hydroxyisoxazole, Pyridoxamine-5-Phosphate-Hydroxyisoxazole > C11H14N3O7P > 331.2185 > 331.0569 > [5-hydroxy-6-methyl-4-[[(3-oxo-1,2-oxazol-4-yl)amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate > InChI=1/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)/f/h14,17-18H > CC1=NC=C(C(=C1O)CNC2=CONC2=O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CNC2=CONC2=O)COP(=O)(O)O $$$$ SDF file of DB03098 [Methylseleno]Acetate 6 5 0 0 0 0 999 V2000 1.5480 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8938 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M CHG 1 5 -1 M END > DB03098 > [Methylseleno]Acetate > C3H6O2Se > 153.0385 > 153.9533 > 2-methylselanylacetic acid > InChI=1/C3H6O2Se/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H > C[Se]CC(=O)O > C[Se]CC(=O)O $$$$ SDF file of DB03099 5-Amino 6-Nitro Uracil 12 12 0 0 0 0 999 V2000 -0.2977 -1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -0.5156 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1312 -1.3406 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8457 -0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M CHG 2 10 1 11 -1 M END > DB03099 > 5-Amino 6-Nitro Uracil > C4H4N4O4 > 172.099 > 172.0233 > 5-amino-6-nitro-1H-pyrimidine-2,4-dione > InChI=1/C4H4N4O4/c5-1-2(8(11)12)6-4(10)7-3(1)9/h5H2,(H2,6,7,9,10)/f/h6-7H > C1(=C(NC(=O)NC1=O)[N+](=O)[O-])N > C1(=C(NC(=O)NC1=O)[N+](=O)[O-])N $$$$ SDF file of DB03100 6-Nitroindazole 12 13 0 0 0 0 999 V2000 1.4274 -1.4094 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4274 -0.5844 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1418 -0.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 0.2406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 -0.4268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 M CHG 2 1 -1 2 1 M END > DB03100 > 6-Nitroindazole > C7H5N3O2 > 163.1335 > 163.0382 > 6-nitro-1H-indazole > InChI=1/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)/f/h9H > C1=CC2=C(C=C1[N+](=O)[O-])NN=C2 > C1=CC2=C(C=C1[N+](=O)[O-])NN=C2 $$$$ SDF file of DB03101 Ribose-1-Phosphate 14 14 0 0 0 0 999 V2000 0.6320 2.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 0.6559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0102 0.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 -0.3558 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7627 -0.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -0.3878 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 -1.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 0.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 0.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -0.6744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8929 -1.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -0.0491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0637 -0.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > DB03101 > Ribose-1-Phosphate > C5H11O8P > 230.1098 > 230.0192 > [(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate > InChI=1/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1/f/h9-10H > C(C1C(C(C(O1)OP(=O)(O)O)O)O)O > C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O $$$$ SDF file of DB03102 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid 18 19 0 0 0 0 999 V2000 2.6644 0.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 1.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 1.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 0.0474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 0.7149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 0.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 -0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 -0.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -1.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 -1.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 -2.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 4 0 0 0 0 14 15 4 0 0 0 0 7 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > DB03102 > 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid > C10H9NO6S > 271.2466 > 271.0151 > 2-(oxaloamino)-5,7-dihydro-4H-thieno[5,4-c]pyran-3-carboxylic acid > InChI=1/C10H9NO6S/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H > C1COCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O > C1COCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O $$$$ SDF file of DB03103 Thymidine-5'- Diphosphate 25 26 0 0 0 0 999 V2000 0.6221 -3.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 -3.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -2.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -1.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -1.1675 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8125 -0.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -0.0876 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4800 0.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 0.1674 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2270 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 1.5651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 2.3497 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7146 2.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 2.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 3.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 3.7474 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 4.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 3.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9192 4.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -0.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 -2.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 -1.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 -2.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 -3.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 -4.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 9 20 1 0 0 0 0 5 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > DB03103 > Thymidine-5'- Diphosphate > C10H16N2O11P2 > 402.1884 > 402.0229 > [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h11,16-17,19H > CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)O > CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O $$$$ SDF file of DB03104 RU82129 42 45 0 0 0 0 999 V2000 -0.7214 3.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 2.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 3.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 1.9025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 1.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 1.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 2.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 3.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 4.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 5.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 5.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 5.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 3.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 4.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 5.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 0.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 0.2525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 -0.5725 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0522 -0.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 -1.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1036 -2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -1.7348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 -1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -2.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 -3.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 -4.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 -4.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 -3.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 -2.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 -5.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 -5.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -6.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 -6.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 -6.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 -5.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4344 -0.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 -0.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 15 18 4 0 0 0 0 7 18 4 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 29 34 4 0 0 0 0 32 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 35 40 4 0 0 0 0 27 41 1 0 0 0 0 22 41 1 0 0 0 0 41 42 2 0 0 0 0 M END > DB03104 > RU82129 > C33H33N3O6 > 567.6316 > 567.2369 > 2-[4-[(Z)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-formylphenyl]acetic acid > InChI=1/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m0/s1/f/h34-35,39H > CC(=O)NC(=CC1=CC(=C(C=C1)CC(=O)O)C=O)C(=O)NC2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 > CC(=O)N/C(=C\C1=CC(=C(C=C1)CC(=O)O)C=O)/C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 $$$$ SDF file of DB03105 5-Hydroxy Norvaline 9 8 0 0 0 0 999 V2000 -0.4763 -1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2382 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB03105 > 5-Hydroxy Norvaline > C5H11NO3 > 133.1457 > 133.0739 > (2S)-2-amino-5-hydroxypentanoic acid > InChI=1/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1/f/h8H > C(CC(C(=O)O)N)CO > C(C[C@@H](C(=O)O)N)CO $$$$ SDF file of DB03106 Myo-Inositol 12 12 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB03106 > Myo-Inositol > C6H12O6 > 180.1559 > 180.0634 > cyclohexane-1,2,3,4,5,6-hexol > InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H > C1(C(C(C(C(C1O)O)O)O)O)O > C1(C(C(C(C(C1O)O)O)O)O)O $$$$ SDF file of DB03107 Beta-Alanine 6 5 0 0 0 0 999 V2000 1.5480 0.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB03107 > Beta-Alanine > C3H7NO2 > 89.0932 > 89.0477 > 3-aminopropanoic acid > InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/f/h5H > C(CN)C(=O)O > C(CN)C(=O)O $$$$ SDF file of DB03108 4-Phospho-D-Erythronate 13 12 0 0 0 0 999 V2000 -0.4695 -1.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -0.1897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3443 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 -0.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 0.0452 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -0.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 0.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 0.2801 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0120 1.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -0.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 0.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03108 > 4-Phospho-D-Erythronate > C4H9O8P > 216.0832 > 216.0035 > 2,3-dihydroxy-4-phosphonooxybutanoic acid > InChI=1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/f/h7,9-10H > C(C(C(C(=O)O)O)O)OP(=O)(O)O > C(C(C(C(=O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB03109 N-Acetyl-D-Allosamine 15 15 0 0 0 0 999 V2000 -1.1908 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.4675 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9526 -0.0550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6671 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.1825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2382 2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.7700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1908 1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.0550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1908 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > DB03109 > N-Acetyl-D-Allosamine > C8H15NO6 > 221.2078 > 221.0899 > N-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7+,8-/m1/s1/f/h9H > CC(=O)NC1C(C(C(OC1O)CO)O)O > CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1O)CO)O)O $$$$ SDF file of DB03110 2-Chlorophenol 8 8 0 0 0 0 999 V2000 0.1786 -1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.5156 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 M END > DB03110 > 2-Chlorophenol > C6H5ClO > 128.5563 > 128.0029 > 2-chlorophenol > InChI=1/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H > C1=CC=C(C(=C1)O)Cl > C1=CC=C(C(=C1)O)Cl $$$$ SDF file of DB03111 Glucosamine 1-Phosphate 16 16 0 0 0 0 999 V2000 0.4465 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1610 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8755 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8755 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4465 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9824 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 -0.4125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > DB03111 > Glucosamine 1-Phosphate > C6H14NO8P > 259.151 > 259.0457 > [(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate > InChI=1/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1/f/h11-12H > C(C1C(C(C(C(O1)OP(=O)(O)O)N)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)O $$$$ SDF file of DB03112 6-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Hexanoic Acid 17 18 0 0 0 0 999 V2000 3.2469 -1.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 -2.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 -3.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 0.6389 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0059 1.3063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 1.7188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0601 1.9737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 1.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 1.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 0.6389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 0.8938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 12 17 1 0 0 0 0 M END > DB03112 > 6-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Hexanoic Acid > C11H18N2O3S > 258.3372 > 258.1038 > 6-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]hexanoic acid > InChI=1/C11H18N2O3S/c14-9(15)5-3-1-2-4-8-10-7(6-17-8)12-11(16)13-10/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8-,10-/m0/s1/f/h12-14H > C1C2C(C(S1)CCCCCC(=O)O)NC(=O)N2 > C1[C@H]2[C@@H]([C@@H](S1)CCCCCC(=O)O)NC(=O)N2 $$$$ SDF file of DB03113 3-Fluoro-2-(Phosphonooxy)Propanoic Acid 11 10 0 0 0 0 999 V2000 -1.1786 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2323 0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 1.3113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 -0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 -0.1639 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 0.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 -0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 M END > DB03113 > 3-Fluoro-2-(Phosphonooxy)Propanoic Acid > C3H6FO6P > 188.0483 > 187.9886 > (2R)-3-fluoro-2-phosphonooxypropanoic acid > InChI=1/C3H6FO6P/c4-1-2(3(5)6)10-11(7,8)9/h2H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1/f/h5,7-8H > C(C(C(=O)O)OP(=O)(O)O)F > C([C@@H](C(=O)O)OP(=O)(O)O)F $$$$ SDF file of DB03114 PAS219 20 21 0 0 0 0 999 V2000 1.5037 -0.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -0.1444 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.1463 -0.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 0.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 1.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 1.9181 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6787 2.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 3.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 3.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 3.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 2.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -0.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 -0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 -1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 -2.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 -2.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -2.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -2.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -3.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > DB03114 > PAS219 > C14H19O5P > 298.2714 > 298.097 > cyclohexylmethyl (2-formylphenyl) hydrogen phosphate > InChI=1/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)/f/h16H > C1CCC(CC1)COP(=O)(O)OC2=CC=CC=C2C=O > C1CCC(CC1)COP(=O)(O)OC2=CC=CC=C2C=O $$$$ SDF file of DB03115 5-Bromo-N-(2,3-Dihydroxypropoxy)-3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)Amino]Benzamide 27 28 0 0 0 0 999 V2000 2.7785 -4.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 -3.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -3.0556 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3496 -3.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -0.9931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 1.8944 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 2.7194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 1.8944 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.2444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 1.8944 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -0.5806 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 10 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 20 26 4 0 0 0 0 26 27 1 0 0 0 0 M END > DB03115 > 5-Bromo-N-(2,3-Dihydroxypropoxy)-3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)Amino]Benzamide > C16H13BrF3IN2O4 > 561.0891 > 559.9055 > 5-bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide > InChI=1/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/t8-/m0/s1/f/h23H > C1=CC(=C(C=C1I)F)NC2=C(C(=C(C=C2C(=O)NOCC(CO)O)Br)F)F > C1=CC(=C(C=C1I)F)NC2=C(C(=C(C=C2C(=O)NOC[C@H](CO)O)Br)F)F $$$$ SDF file of DB03116 5-(1-Carboxy-1-Phosphonooxy-Ethoxyl)-Shikimate-3-Phosphate 26 26 0 0 0 0 999 V2000 0.9156 -0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 -1.2777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2113 -0.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 -0.0402 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5031 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 1.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 1.1973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6403 1.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 2.4348 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 2.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 2.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 3.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 0.3723 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6403 -0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 1.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 2.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 1.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 -1.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 -2.5152 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 -2.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 -2.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 -3.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 -2.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -1.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 8 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > DB03116 > 5-(1-Carboxy-1-Phosphonooxy-Ethoxyl)-Shikimate-3-Phosphate > C10H16O14P2 > 422.1732 > 422.0015 > (3R,4S,5R)-4-hydroxy-5-[(2S)-1-hydroxy-1-oxo-2-phosphonooxypropan-2-yl]oxy-3-phosphonooxycyclohexene-1-carboxylic acid > InChI=1/C10H16O14P2/c1-10(9(14)15,24-26(19,20)21)22-5-2-4(8(12)13)3-6(7(5)11)23-25(16,17)18/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10+/m1/s1/f/h12,14,16-17,19-20H > CC(C(=O)O)(OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O)OP(=O)(O)O > C[C@](C(=O)O)(O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O)OP(=O)(O)O $$$$ SDF file of DB03117 2-Carboxypropyl-Coenzyme A 54 56 0 0 0 0 999 V2000 -3.4315 -7.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 -7.8869 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0104 -7.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 -6.7308 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1705 -6.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -5.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 -5.2392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 -4.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -3.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 -4.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 -3.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -2.9272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4355 -2.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -1.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 -1.7711 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8566 -2.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 -0.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 -1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 -0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 0.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 1.0259 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.0220 0.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2878 1.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 2.3313 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.1053 2.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 1.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 2.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 2.9656 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5318 3.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 4.0455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7378 3.3781 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5628 3.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 2.7106 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5078 1.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 1.7545 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 0.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 2.5614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 1.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 4.8301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 5.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 6.1650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 5.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 6.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 7.1476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 5.9101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 5.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 4.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 5.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 -8.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 -9.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6040 -9.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 2 0 0 0 0 33 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 1 0 0 0 0 46 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 42 51 4 0 0 0 0 45 51 4 0 0 0 0 2 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 M END > DB03117 > 2-Carboxypropyl-Coenzyme A > C25H42N7O18P3S > 853.6234 > 853.152 > (2R)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methylpropanoic acid > InChI=1/C25H42N7O18P3S/c1-13(24(37)38)9-54-7-6-27-15(33)4-5-28-22(36)19(35)25(2,3)10-47-53(44,45)50-52(42,43)46-8-14-18(49-51(39,40)41)17(34)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,4-10H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1/f/h27-28,37,39-40,42,44H,26H2 > CC(CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C(=O)O > C[C@@H](CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C(=O)O $$$$ SDF file of DB03118 1-(5-Chloroindol-3-Yl)-3-Hydroxy-3-(2h-Tetrazol-5-Yl)-Propenone 28 30 0 0 0 0 0 0 0999 V2000 2.0000 -0.4954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 1.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 2.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.3001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5309 2.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8646 0.9524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5253 2.4294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7315 1.4509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 1.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 0.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 1.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9409 2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 20 2 0 0 0 0 6 8 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 21 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 M END > DB03118 > 1-(5-Chloroindol-3-Yl)-3-Hydroxy-3-(2h-Tetrazol-5-Yl)-Propenone > C12H8ClN5O2 > 289.6772 > 289.0367 > (Z)-3-(5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one > InChI=1/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,19H,(H,15,16,17,18)/b10-4-/f/h17H > C1=CC2=C(C=C1Cl)C(=CN2)C(=CC(=O)C3=NNN=N3)O > C1=CC2=C(C=C1Cl)C(=CN2)/C(=C/C(=O)C3=NNN=N3)/O $$$$ SDF file of DB03119 Pentane 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > DB03119 > Pentane > C5H12 > 72.1488 > 72.0939 > pentane > InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 > CCCCC > CCCCC $$$$ SDF file of DB03120 Para-Toluene Sulfonate 11 11 0 0 0 0 999 V2000 -0.0000 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 M END > DB03120 > Para-Toluene Sulfonate > C7H8O3S > 172.2016 > 172.0194 > 4-methylbenzenesulfonic acid > InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/f/h8H > CC1=CC=C(C=C1)S(=O)(=O)O > CC1=CC=C(C=C1)S(=O)(=O)O $$$$ SDF file of DB03121 1-Benzyl-5-Methoxy-2-Methyl-1h-Indol-3-Yl)-Acetic Acid 23 25 0 0 0 0 999 V2000 3.0181 -0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -1.2506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 -0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 0.2418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 1.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 3.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 2.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 -0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 -0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 -1.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 -1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 -2.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -1.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -2.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 -0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -1.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 7 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 17 22 4 0 0 0 0 6 22 4 0 0 0 0 22 23 4 0 0 0 0 3 23 4 0 0 0 0 M END > DB03121 > 1-Benzyl-5-Methoxy-2-Methyl-1h-Indol-3-Yl)-Acetic Acid > C19H19NO3 > 309.3591 > 309.1365 > 2-[5-methoxy-2-methyl-1-(phenylmethyl)indol-3-yl]acetic acid > InChI=1/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)/f/h21H > CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OC)CC(=O)O > CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OC)CC(=O)O $$$$ SDF file of DB03122 B-Octylglucoside 20 20 0 0 0 0 999 V2000 2.1077 -4.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 -4.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -3.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -2.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 -0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 0.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 0.8456 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0357 1.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 2.0831 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6787 2.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 2.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 2.4956 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7502 3.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 2.0831 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1791 2.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 1.2581 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1791 0.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > DB03122 > B-Octylglucoside > C14H28O6 > 292.3685 > 292.1886 > (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol > InChI=1/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1 > CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O > CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB03123 (R)-4-Amino-Isoxazolidin-3-One 7 7 0 0 0 0 999 V2000 -0.1863 -1.2446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 -0.4600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8533 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 0.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 0.8749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 0.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > DB03123 > (R)-4-Amino-Isoxazolidin-3-One > C3H6N2O2 > 102.0919 > 102.0429 > (4R)-4-amino-1,2-oxazolidin-3-one > InChI=1/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1/f/h5H > C1C(C(=O)NO1)N > C1[C@H](C(=O)NO1)N $$$$ SDF file of DB03124 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid 32 33 0 0 0 0 999 V2000 -1.0494 -3.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -4.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -4.9629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -3.7254 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0940 -4.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 -4.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -5.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 -5.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -2.9004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 -2.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -1.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 1.2246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 2.0496 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 2.0496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 2.0496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 3.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 4.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 4.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 5.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 4.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 3.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 4.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 4.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 5.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 21 27 4 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 15 31 4 0 0 0 0 31 32 4 0 0 0 0 12 32 4 0 0 0 0 M END > DB03124 > 5-[4-(1-Carboxymethyl-2-Oxo-Propylcarbamoyl)-Benzylsulfamoyl]-2-Hydroxy-Benzoic Acid > C20H20N2O9S > 464.4458 > 464.089 > 2-hydroxy-5-[[4-[[(3S)-1-hydroxy-1,4-dioxopentan-3-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid > InChI=1/C20H20N2O9S/c1-11(23)16(9-18(25)26)22-19(27)13-4-2-12(3-5-13)10-21-32(30,31)14-6-7-17(24)15(8-14)20(28)29/h2-8,16,21,24H,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t16-/m0/s1/f/h22,25,28H > CC(=O)C(CC(=O)O)NC(=O)C1=CC=C(C=C1)CNS(=O)(=O)C2=CC(=C(C=C2)O)C(=O)O > CC(=O)[C@H](CC(=O)O)NC(=O)C1=CC=C(C=C1)CNS(=O)(=O)C2=CC(=C(C=C2)O)C(=O)O $$$$ SDF file of DB03125 2,4-Diamino-5-(3,4,5-Trimethoxy-Benzyl)-Pyrimidin-1-Ium 21 22 0 0 0 0 999 V2000 -0.2382 -2.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -1.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 -0.7857 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6197 -0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 -0.7857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 0.4518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 1.6893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 0.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -0.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 -0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 7 13 4 0 0 0 0 13 14 1 0 0 0 0 5 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 4 0 0 0 0 3 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M CHG 1 9 1 M END > DB03125 > 2,4-Diamino-5-(3,4,5-Trimethoxy-Benzyl)-Pyrimidin-1-Ium > C14H20N4O3+2 > 292.3336 > 292.1535 > [4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-5H-pyrimidin-1-ium-2-ylidene]azanium > InChI=1/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7,9H,4H2,1-3H3,(H3,15,16,18)/p+2/fC14H20N4O3/h17H,15-16H2/q+2 > COC1=CC(=CC(=C1OC)OC)CC2C=[NH+]C(=[NH2+])N=C2N > COC1=CC(=CC(=C1OC)OC)CC2C=[NH+]C(=[NH2+])N=C2N $$$$ SDF file of DB03126 Mant-Adp 36 39 0 0 0 0 999 V2000 1.8765 -2.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 -1.6502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 -1.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 -1.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -1.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 -0.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5563 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -0.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 0.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 -0.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 0.1401 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7141 0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 1.2201 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5554 0.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 -0.1148 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3255 -0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 -1.8556 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.6027 -2.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -1.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 -2.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 -2.8117 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 -3.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -2.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 -2.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 2.0047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 3.3396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 3.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8246 3.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8246 4.3221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 3.0846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 2.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8246 1.8471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 2.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 14 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 1 0 0 0 0 31 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 27 36 4 0 0 0 0 30 36 4 0 0 0 0 M END > DB03126 > Mant-Adp > C18H22N6O10P2 > 544.349 > 544.0873 > [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[(hydroxy-phosphonooxyphosphoryl)oxymethyl]oxolan-3-yl] 2-methylaminobenzoate > InChI=1/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14+/m0/s1/f/h26-27,29H,19H2 > CNC1=CC=CC=C1C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(O)O)N3C=NC4=C3N=CN=C4N > CNC1=CC=CC=C1C(=O)O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O)OP(=O)(O)O)N3C=NC4=C3N=CN=C4N $$$$ SDF file of DB03127 Benzamidine 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 M CHG 1 3 1 M END > DB03127 > Benzamidine > C7H8N2 > 120.1518 > 120.0687 > benzenecarboximidamide > InChI=1/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/f/h8H,9H2/b8-7- > C1=CC=C(C=C1)C(=N)N > C1=CC=C(C=C1)C(=N)N $$$$ SDF file of DB03128 Acetylcholine 10 9 0 0 0 0 999 V2000 1.3876 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 0.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 0.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 -0.2430 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5329 -1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M CHG 1 7 1 M END > DB03128 > Acetylcholine > C7H16NO2+ > 146.2074 > 146.1181 > 2-acetyloxyethyl-trimethylazanium > InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 > CC(=O)OCC[N+](C)(C)C > CC(=O)OCC[N+](C)(C)C $$$$ SDF file of DB03129 [3-(1,3,2-Dioxaborolan-2-Yloxy)Propyl]Guanidine 13 13 0 0 0 0 999 V2000 -2.5261 -1.1043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 -0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 0.0256 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9851 0.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 -0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 0.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 0.2913 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 -0.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 0.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 M CHG 1 3 1 M END > DB03129 > [3-(1,3,2-Dioxaborolan-2-Yloxy)Propyl]Guanidine > C6H14BN3O3 > 187.0047 > 187.1128 > 2-[3-(1,3,2-dioxaborolan-2-yloxy)propyl]guanidine > InChI=1/C6H14BN3O3/c8-6(9)10-2-1-3-11-7-12-4-5-13-7/h1-5H2,(H4,8,9,10)/f/h8-9H2 > B1(OCCO1)OCCCN=C(N)N > B1(OCCO1)OCCCN=C(N)N $$$$ SDF file of DB03130 S-P-Nitrobenzyloxycarbonylglutathione 33 33 0 0 0 0 999 V2000 0.7145 -4.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7145 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1434 0.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.2125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8579 5.6250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4289 5.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 8 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M CHG 2 21 1 22 -1 M END > DB03130 > S-P-Nitrobenzyloxycarbonylglutathione > C18H24N4O10S > 488.469 > 488.1213 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy-[(4-nitrophenyl)methoxy]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C18H24N4O10S/c19-12(17(27)28)5-6-14(23)21-13(16(26)20-7-15(24)25)9-33-18(29)32-8-10-1-3-11(4-2-10)22(30)31/h1-4,12-13,18,29H,5-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-,18?/m0/s1/f/h20-21,24,27H > C1=CC(=CC=C1COC(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-] > C1=CC(=CC=C1COC(O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-] $$$$ SDF file of DB03131 Beta-Mercaptoethanol 4 3 0 0 0 0 999 V2000 -1.0717 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > DB03131 > Beta-Mercaptoethanol > C2H6OS > 78.1334 > 78.0139 > 2-sulfanylethanol > InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2 > C(CS)O > C(CS)O $$$$ SDF file of DB03132 3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid 17 18 0 0 0 0 999 V2000 2.8441 1.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 0.9246 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 0.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 0.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0191 0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 -0.5043 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9409 0.1631 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 -0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -1.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 -0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9409 -1.1718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 4 0 0 0 0 9 17 4 0 0 0 0 M END > DB03132 > 3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid > C10H11NO3S3 > 289.3942 > 288.9901 > 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid > InChI=1/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)/f/h12H > C1=CC=C2C(=C1)N=C(S2)SCCCS(=O)(=O)O > C1=CC=C2C(=C1)N=C(S2)SCCCS(=O)(=O)O $$$$ SDF file of DB03133 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,2,3-Benzimidazole 21 23 0 0 0 0 999 V2000 3.6392 -0.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 -0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 0.6727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -0.6622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 -0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -0.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 0.0053 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0113 0.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 0.7197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2488 1.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 0.0053 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0738 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -0.7092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2488 -1.4237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -0.7092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5988 -1.4237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB03133 > 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,2,3-Benzimidazole > C13H16N2O5 > 280.2765 > 280.1059 > (2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C13H16N2O5/c16-5-8-9(17)10(18)11(19)12(20-8)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-19H,5H2,(H,14,15)/t8-,9-,10+,11-,12-/m1/s1/f/h14H > C1=CC=C2C(=C1)NC(=N2)C3C(C(C(C(O3)CO)O)O)O > C1=CC=C2C(=C1)NC(=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O $$$$ SDF file of DB03134 2-Aminopimelic Acid 12 11 0 0 0 0 999 V2000 -1.3099 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -0.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5954 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB03134 > 2-Aminopimelic Acid > C7H13NO4 > 175.1824 > 175.0845 > (2S)-2-aminoheptanedioic acid > InChI=1/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1/f/h9,11H > C(CCC(=O)O)CC(C(=O)O)N > C(CCC(=O)O)C[C@@H](C(=O)O)N $$$$ SDF file of DB03135 [2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid 10 9 0 0 0 0 999 V2000 1.1070 0.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 0.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 0.0270 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 -0.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > DB03135 > [2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid > C3H8NO5P > 169.0731 > 169.014 > 2-(formyl-hydroxyamino)ethylphosphonic acid > InChI=1/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)/f/h7-8H > C(CP(=O)(O)O)N(C=O)O > C(CP(=O)(O)O)N(C=O)O $$$$ SDF file of DB03136 4-Iodobenzo[B]Thiophene-2-Carboxamidine 13 14 0 0 0 0 999 V2000 2.1266 -0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 0.8414 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8891 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 0.7944 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 -1.5231 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 6 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 M CHG 1 3 1 M END > DB03136 > 4-Iodobenzo[B]Thiophene-2-Carboxamidine > C9H7IN2S > 302.1348 > 301.9375 > 4-iodo-1-benzothiophene-2-carboximidamide > InChI=1/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/f/h11H,12H2/b11-9- > C1=CC2=C(C=C(S2)C(=N)N)C(=C1)I > C1=CC2=C(C=C(S2)C(=N)N)C(=C1)I $$$$ SDF file of DB03137 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine 27 29 0 0 0 0 999 V2000 3.9049 2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 1.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 1.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 1.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 1.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 -0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 0.5698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 0.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7916 0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7916 1.5523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 0.3148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 -0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 -0.9227 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7916 -0.9227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 -0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 -0.7651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 -2.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 -2.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 -4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 13 20 4 0 0 0 0 20 21 4 0 0 0 0 11 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 3 0 0 0 0 9 27 4 0 0 0 0 3 27 4 0 0 0 0 M END > DB03137 > 8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine > C19H20FN5O2 > 369.3928 > 369.1601 > 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine > InChI=1/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)/f/h21H2 > COC1=CC(=C(C=C1)OC)CC2=NC3=C(N2CCCC#C)N=C(N=C3N)F > COC1=CC(=C(C=C1)OC)CC2=NC3=C(N2CCCC#C)N=C(N=C3N)F $$$$ SDF file of DB03138 Perchlorate Ion 5 4 0 0 0 0 999 V2000 0.5834 -0.5834 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 M CHG 1 1 -1 M END > DB03138 > Perchlorate Ion > ClO4- > 99.4506 > 98.9485 > perchlorate > InChI=1/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1/fClO4/q-1 > [O-]Cl(=O)(=O)=O > [O-]Cl(=O)(=O)=O $$$$ SDF file of DB03139 6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic Acid 24 25 0 0 0 0 999 V2000 5.0077 -3.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 -3.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 -4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 -3.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -2.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -2.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 -1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2699 -0.8652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 -1.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 2.0032 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4309 2.6707 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 3.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 3.0832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4850 3.3381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7950 2.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 2.0032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 2.2582 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 1 0 0 0 0 M END > DB03139 > 6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic Acid > C16H27N3O4S > 357.4683 > 357.1722 > 6-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoylamino]hexanoic acid > InChI=1/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1/f/h17-19,21H > C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2 > C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2 $$$$ SDF file of DB03140 4-Carboxyphenylboronic Acid 12 12 0 0 0 0 999 V2000 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6500 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB03140 > 4-Carboxyphenylboronic Acid > C7H7BO4 > 165.9391 > 166.0437 > 4-boronobenzoic acid > InChI=1/C7H7BO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H,9,10)/f/h9H > B(C1=CC=C(C=C1)C(=O)O)(O)O > B(C1=CC=C(C=C1)C(=O)O)(O)O $$$$ SDF file of DB03141 3-({5-Benzyl-6-Hydroxy-2,4-Bis-(4-Hydroxy-Benzyl)-3-Oxo-[1,2,4]-Triazepane-1-Sulfonyl)-Benzonitrile 43 47 0 0 0 0 999 V2000 2.6546 -0.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8362 -0.5096 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5577 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.5676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 0.0982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 1.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 2.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 2.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 3.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 2.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -0.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 -1.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 -2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 -2.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 -2.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9982 -2.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 -3.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 -3.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 -1.2176 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8718 -1.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 -2.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 -2.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 -3.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -4.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -4.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -3.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 1.5236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 1.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 1.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 2.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 2.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 3.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 4.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 3.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 2.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 4.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 4.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 7 13 4 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 16 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 4 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 36 41 4 0 0 0 0 40 42 1 0 0 0 0 42 43 3 0 0 0 0 M END > DB03141 > 3-({5-Benzyl-6-Hydroxy-2,4-Bis-(4-Hydroxy-Benzyl)-3-Oxo-[1,2,4]-Triazepane-1-Sulfonyl)-Benzonitrile > C32H30N4O6S > 598.6688 > 598.1886 > 3-[[(5R,6R)-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-5-(phenylmethyl)-1,2,4-triazepan-1-yl]sulfonyl]benzonitrile > InChI=1/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1 > C1C(C(N(C(=O)N(N1S(=O)(=O)C2=CC=CC(=C2)C#N)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O > C1[C@H]([C@H](N(C(=O)N(N1S(=O)(=O)C2=CC=CC(=C2)C#N)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O $$$$ SDF file of DB03142 Alpha-L-Arabinose 10 10 0 0 0 0 999 V2000 0.2858 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0003 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2858 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1432 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1432 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB03142 > Alpha-L-Arabinose > C5H10O5 > 150.1299 > 150.0528 > (2S,3R,4S,5S)-oxane-2,3,4,5-tetrol > InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1 > C1C(C(C(C(O1)O)O)O)O > C1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O $$$$ SDF file of DB03143 Nonan-1-Ol 10 9 0 0 0 0 999 V2000 3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB03143 > Nonan-1-Ol > C9H20O > 144.2545 > 144.1514 > nonan-1-ol > InChI=1/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3 > CCCCCCCCCO > CCCCCCCCCO $$$$ SDF file of DB03144 N-Omega-Hydroxy-L-Arginine 13 12 0 0 0 0 999 V2000 -1.6616 -1.0063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 -0.1830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8694 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 -0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -0.3659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 0.8233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 -0.4574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 -0.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2954 0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 1.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 -0.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03144 > N-Omega-Hydroxy-L-Arginine > C6H14N4O3 > 190.2004 > 190.1066 > (2S)-2-amino-5-[[amino-(hydroxyamino)methylidene]amino]pentanoic acid > InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1/f/h10-11H,8H2/b9-6+ > C(CC(C(=O)O)N)CN=C(N)NO > C(C[C@@H](C(=O)O)N)CN=C(N)NO $$$$ SDF file of DB03145 4-Methyl-5-Hydroxyethylthiazole Phosphate 13 13 0 0 0 0 999 V2000 1.9012 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 -0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 0.2955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8378 1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 0.8205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 -0.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 -0.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 -0.0433 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 -0.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 0.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 0.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 M END > DB03145 > 4-Methyl-5-Hydroxyethylthiazole Phosphate > C6H10NO4PS > 223.1867 > 223.0068 > 2-(4-methyl-1,3-thiazol-5-yl)ethyl dihydrogen phosphate > InChI=1/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/f/h8-9H > CC1=C(SC=N1)CCOP(=O)(O)O > CC1=C(SC=N1)CCOP(=O)(O)O $$$$ SDF file of DB03146 2-Deazo-6-Thiophosphate Guanosine-5'-Monophosphate 27 29 0 0 0 0 999 V2000 -0.2303 -2.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -1.8675 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8092 -1.6126 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4767 -2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 -1.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -2.2469 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -1.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 -2.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 -2.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.5326 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4603 -1.2001 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2853 -1.2001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 0.2520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 1.5869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 1.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 2.5694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 2.9819 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 3.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 2.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 3.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 1.3319 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4439 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 0.0944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 18 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 14 27 4 0 0 0 0 17 27 4 0 0 0 0 M CHG 1 24 1 M END > DB03146 > 2-Deazo-6-Thiophosphate Guanosine-5'-Monophosphate > C10H15N4O10P2S+ > 445.2594 > 444.9984 > [9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]sulfanylphosphonic acid > InChI=1/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(20,21)22/h2-4,6-7,10,15-16H,1H2,(H4,17,18,19,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1/fC10H15N4O10P2S/h13,17-18,20-21H/q+1 > C1=[N+](C2=C(N1)C(=NC=N2)SP(=O)(O)O)C3C(C(C(O3)COP(=O)(O)O)O)O > C1=[N+](C2=C(N1)C(=NC=N2)SP(=O)(O)O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB03147 Flavin-Adenine Dinucleotide 53 58 0 0 0 0 999 V2000 -3.0139 -4.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 -4.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -4.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 -4.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 -5.0985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -4.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -5.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -6.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 -4.9123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 -4.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -3.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -3.6069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -3.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -3.4576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 -2.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 -2.3015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5082 -2.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -1.4811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2595 -0.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -1.1455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3481 -1.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 0.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 0.8310 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.4273 0.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 0.9173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 1.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 2.1364 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.5105 2.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 1.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 2.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 2.7707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0629 3.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 3.8507 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3325 3.1832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1575 3.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 2.5158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1025 1.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 4.6353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 5.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 5.9702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 5.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 6.9527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 5.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 4.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 4.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 4.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 -3.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 -3.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 -3.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 35 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 1 0 0 0 0 44 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 40 49 4 0 0 0 0 43 49 4 0 0 0 0 14 50 1 0 0 0 0 4 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 2 52 4 0 0 0 0 52 53 1 0 0 0 0 M END > DB03147 > Flavin-Adenine Dinucleotide > C27H33N9O15P2 > 785.5497 > 785.1571 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14?,15?,16-,19?,20-,21-,26-/m1/s1/f/h34,44,46H,28H2 > CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O > CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O $$$$ SDF file of DB03148 Phosphomethylphosphonic Acid Adenosyl Ester 27 29 0 0 0 0 999 V2000 0.8010 -3.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -3.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -2.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -1.4529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -1.6105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -2.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -2.9453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -2.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -0.8258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4681 -0.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 0.5090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6981 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 1.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 2.2498 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.4208 2.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 1.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 3.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 3.2059 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 4.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 2.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 3.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 0.2541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4051 0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -0.5709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4051 -1.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > DB03148 > Phosphomethylphosphonic Acid Adenosyl Ester > C11H17N5O9P2 > 425.2283 > 425.0502 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid > InChI=1/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1/f/h19-20,22H,12H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O $$$$ SDF file of DB03149 Phenylalanylmethane 12 12 0 0 0 0 999 V2000 -0.3572 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 M END > DB03149 > Phenylalanylmethane > C10H13NO > 163.2163 > 163.0997 > (3S)-3-amino-4-phenylbutan-2-one > InChI=1/C10H13NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,10H,7,11H2,1H3/t10-/m0/s1 > CC(=O)C(CC1=CC=CC=C1)N > CC(=O)[C@H](CC1=CC=CC=C1)N $$$$ SDF file of DB03150 2',3'-Dideoxythymidine-5'-Monophosphate 20 21 0 0 0 0 999 V2000 0.7971 -3.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 -2.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -1.1521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 -0.3675 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9876 -0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 0.9674 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0520 1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 3.1497 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 2.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 3.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 3.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 0.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 -2.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 -2.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -3.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 8 15 1 0 0 0 0 5 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > DB03150 > 2',3'-Dideoxythymidine-5'-Monophosphate > C10H15N2O7P > 306.2091 > 306.0617 > [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1/f/h11,15-16H > CC1=CN(C(=O)NC1=O)C2CCC(O2)COP(=O)(O)O > CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(O)O $$$$ SDF file of DB03151 (Mu-4-Sulfido)-Tetra-Nuclear Copper Ion 5 9 0 0 0 0 999 V2000 -0.2105 0.6291 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 -0.2105 -0.4066 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.5056 -0.4597 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 0.2733 0.0000 Cu 0 0 3 0 0 0 0 0 0 0 0 0 -0.5110 -0.0362 0.0000 Cu 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 M END > DB03151 > (Mu-4-Sulfido)-Tetra-Nuclear Copper Ion > Cu4HS > 287.2569 > 284.6983 > copper; copper(+1) cation; sulfanide > InChI=1/4Cu.H2S/h;;;;1H2/q;;;+1;/p-1/f4Cu.HS/h;;;;1h/q;;;m;-1 > [SH-].[Cu].[Cu].[Cu].[Cu+] > [SH-].[Cu].[Cu].[Cu].[Cu+] $$$$ SDF file of DB03152 B-2-Octylglucoside 20 20 0 0 0 0 999 V2000 -2.1077 -4.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1077 -4.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -3.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -2.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 0.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 0.8456 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4647 1.2581 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1791 0.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 2.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 2.4956 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7502 3.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 3.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 2.0831 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6787 2.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 1.2581 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6787 0.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > DB03152 > B-2-Octylglucoside > C14H28O6 > 292.3685 > 292.1886 > (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-octoxyoxane-2,4,5-triol > InChI=1/C14H28O6/c1-2-3-4-5-6-7-8-19-13-12(17)11(16)10(9-15)20-14(13)18/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1 > CCCCCCCCOC1C(C(C(OC1O)CO)O)O > CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O $$$$ SDF file of DB03153 3h-Pyrazolo[4,3-D]Pyrimidin-7-Ol 10 11 0 0 0 0 999 V2000 0.4982 -1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 0.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 0.1650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 M END > DB03153 > 3h-Pyrazolo[4,3-D]Pyrimidin-7-Ol > C5H4N4O > 136.1115 > 136.0385 > 2,3-dihydropyrazolo[3,4-e]pyrimidin-7-one > InChI=1/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2,8H,1H2 > C1C2=NC=NC(=O)C2=NN1 > C1C2=NC=NC(=O)C2=NN1 $$$$ SDF file of DB03154 {[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid 24 25 0 0 0 0 999 V2000 3.2704 0.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.5844 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -1.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 0.5426 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -0.8863 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -0.8863 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 0.5426 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.5844 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 -1.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 0.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 4 0 0 0 0 8 17 4 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 M END > DB03154 > {[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid > C12H10F4O6P2 > 388.1453 > 387.9889 > [[7-(difluoro-phosphonomethyl)naphthalen-2-yl]-difluoromethyl]phosphonic acid > InChI=1/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H > C1=CC(=CC2=C1C=CC(=C2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O > C1=CC(=CC2=C1C=CC(=C2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O $$$$ SDF file of DB03155 1-(2-Deoxy-2-Fluoro-3-O-Phosphono-Beta-L-Ribofuranosyl)Pyrimidine-2,4(1h,3h)-Dione 21 22 0 0 0 0 999 V2000 -0.1335 -2.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 -2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 -1.3440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3540 -1.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -0.2640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4306 -0.0091 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6856 0.7755 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 -0.6765 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7405 -0.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 0.0380 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 -0.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 0.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 0.2209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 1.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 1.5263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 1.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 1.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB03155 > 1-(2-Deoxy-2-Fluoro-3-O-Phosphono-Beta-L-Ribofuranosyl)Pyrimidine-2,4(1h,3h)-Dione > C9H12FN2O8P > 326.1723 > 326.0315 > [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate > InChI=1/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h11,16-17H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O)(O)O)F > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)F $$$$ SDF file of DB03156 D-Glucuronic Acid 13 13 0 0 0 0 999 V2000 -0.1649 -1.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -1.0471 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5496 -0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1649 0.6029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1649 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.6346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03156 > D-Glucuronic Acid > C6H8O6 > 176.1241 > 176.0321 > (3R,3aR,6R,6aR)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[4,5-b]furan-5-one > InChI=1/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5?/m1/s1 > C1(C2C(C(C(=O)O2)O)OC1O)O > [C@H]1([C@@H]2[C@@H]([C@H](C(=O)O2)O)OC1O)O $$$$ SDF file of DB03157 N,O-Didansyl-L-Tyrosine 45 49 0 0 0 0 999 V2000 -2.2228 -4.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -4.3908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -4.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -3.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -3.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -1.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -3.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 -3.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 -3.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 -1.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 -1.0908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 -1.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 -1.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 -0.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 0.1467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2228 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 2.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 2.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 2.2092 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7621 2.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 1.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 2.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 3.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 3.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 3.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 2.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 1.7967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 2.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 2.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 2.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -1.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 28 37 4 0 0 0 0 32 37 4 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 23 41 4 0 0 0 0 41 42 4 0 0 0 0 20 42 4 0 0 0 0 18 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 M END > DB03157 > N,O-Didansyl-L-Tyrosine > C33H33N3O7S2 > 647.761 > 647.176 > (2S)-2-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]-3-[4-(5-dimethylaminonaphthalen-1-yl)sulfonyloxyphenyl]propanoic acid > InChI=1/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1/f/h37H > CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CC3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)C(=O)O > CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N[C@@H](CC3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)C(=O)O $$$$ SDF file of DB03158 D-Myo-Inositol-1,4-Bisphosphate 20 20 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 M END > DB03158 > D-Myo-Inositol-1,4-Bisphosphate > C6H14O12P2 > 340.1157 > 339.996 > [(2S,3R,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl] dihydrogen phosphate > InChI=1/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5?,6?/m1/s1/f/h11-12,14-15H > C1(C(C(C(C(C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O > [C@@H]1([C@H](C([C@@H]([C@H](C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O $$$$ SDF file of DB03159 CRA_8696 25 28 0 0 0 0 999 V2000 3.5819 -0.9629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 -0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 0.2746 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8674 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 1.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 1.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 -0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 1.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 1.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -0.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -0.7419 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3061 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5436 -1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 M CHG 2 3 1 19 -1 M END > DB03159 > CRA_8696 > C21H18N3O+ > 328.3871 > 328.145 > 2-[5-(amino-azaniumylidenemethyl)-2H-indol-1-ium-2-yl]-6-phenylphenolate > InChI=1/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,19,25H,(H3,22,23)/p+1/fC21H18N3O/h25h,24H,22-23H2/q+1 > C1=CC=C(C=C1)C2=C(C(=CC=C2)C3C=C4C=C(C=CC4=[NH+]3)C(=[NH2+])N)[O-] > C1=CC=C(C=C1)C2=C(C(=CC=C2)C3C=C4C=C(C=CC4=[NH+]3)C(=[NH2+])N)[O-] $$$$ SDF file of DB03160 N-Pyridoxyl-7-Keto-8-Aminopelargonic Acid-5'-Monophosphate 28 28 0 0 0 0 999 V2000 1.4545 -0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -0.4272 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7400 0.3978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 2.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 1.6353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 2.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 3.2853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 2.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 2.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 2.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 1.6353 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9909 0.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 2.3497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 1.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 -0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -0.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 -1.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -2.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 -3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 -4.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 -4.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 -4.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 -5.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END > DB03160 > N-Pyridoxyl-7-Keto-8-Aminopelargonic Acid-5'-Monophosphate > C17H27N2O8P > 418.3786 > 418.1505 > (8S)-8-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-7-oxononanoic acid > InChI=1/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m0/s1/f/h21,24-25H > CC1=NC=C(C(=C1O)CNC(C)C(=O)CCCCCC(=O)O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CN[C@@H](C)C(=O)CCCCCC(=O)O)COP(=O)(O)O $$$$ SDF file of DB03161 Thymidine-5'-Diphospho-Beta-D-Xylose 34 36 0 0 0 0 999 V2000 -0.1134 -5.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 -4.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -3.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 -3.0877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 -2.3031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0770 -2.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 -1.2232 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7445 -0.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 -0.9682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9625 -0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 0.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 1.2141 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.4500 0.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 1.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 1.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 2.6118 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.9814 3.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 2.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 3.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 3.0534 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2456 2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 2.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 2.7104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4116 2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 3.4950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9017 4.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 3.6665 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2878 4.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -1.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 -3.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -2.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 -4.0439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 -4.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 -5.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 20 27 1 0 0 0 0 27 28 1 0 0 0 0 9 29 1 0 0 0 0 5 29 1 0 0 0 0 4 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 2 33 1 0 0 0 0 33 34 2 0 0 0 0 M END > DB03161 > Thymidine-5'-Diphospho-Beta-D-Xylose > C15H24N2O15P2 > 534.303 > 534.0652 > [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl] hydrogen phosphate > InChI=1/C15H24N2O15P2/c1-6-3-17(15(23)16-13(6)22)10-2-7(18)9(30-10)5-29-33(24,25)32-34(26,27)31-14-12(21)11(20)8(19)4-28-14/h3,7-12,14,18-21H,2,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,22,23)/t7-,8+,9+,10+,11-,12+,14+/m0/s1/f/h16,24,26H > CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(CO3)O)O)O)O > CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O $$$$ SDF file of DB03162 4-Hydroxy-1,2,5-Thiadiazole-3-Carboxylic Acid 9 9 0 0 0 0 999 V2000 -1.0157 0.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 -0.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -0.9285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 -0.9605 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -0.1864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 M END > DB03162 > 4-Hydroxy-1,2,5-Thiadiazole-3-Carboxylic Acid > C3H2N2O3S > 146.1246 > 145.9786 > 4-oxo-1,2,5-thiadiazole-3-carboxylic acid > InChI=1/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)/f/h5,7H > C1(=NSNC1=O)C(=O)O > C1(=NSNC1=O)C(=O)O $$$$ SDF file of DB03163 (2-[2-Ketopropylthio]Ethanesulfonate 11 10 0 0 0 0 999 V2000 2.0283 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 -0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 0.1815 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 -0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 -0.0534 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2813 -0.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 0.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 M END > DB03163 > (2-[2-Ketopropylthio]Ethanesulfonate > C5H10O4S2 > 198.2605 > 198.0021 > 2-(2-oxopropylsulfanyl)ethanesulfonic acid > InChI=1/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/f/h7H > CC(=O)CSCCS(=O)(=O)O > CC(=O)CSCCS(=O)(=O)O $$$$ SDF file of DB03164 6-Amino-1-Methylpurine 11 12 0 0 0 0 999 V2000 1.7520 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.1875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0375 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 0.8924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -0.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 10 11 1 0 0 0 0 M CHG 1 2 1 M END > DB03164 > 6-Amino-1-Methylpurine > C6H8N5+ > 150.1612 > 150.078 > 1-methyl-7H-purin-1-ium-6-amine > InChI=1/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)/p+1/fC6H8N5/h8H,7H2/q+1 > C[N+]1=C(C2=C(N=CN2)N=C1)N > C[N+]1=C(C2=C(N=CN2)N=C1)N $$$$ SDF file of DB03165 2-Dimethylamino-Ethyl-Diphosphate 14 13 0 0 0 0 999 V2000 1.9131 1.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 0.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -0.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -0.7851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 -0.6120 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7263 -1.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 0.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -0.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 0.3462 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 0.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 1.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > DB03165 > 2-Dimethylamino-Ethyl-Diphosphate > C4H13NO7P2 > 249.096 > 249.0167 > 2-dimethylaminoethyl phosphono hydrogen phosphate > InChI=1/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H > CN(C)CCOP(=O)(O)OP(=O)(O)O > CN(C)CCOP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB03166 Acetic Acid 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > DB03166 > Acetic Acid > C2H4O2 > 60.052 > 60.0211 > acetic acid > InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H > CC(=O)O > CC(=O)O $$$$ SDF file of DB03167 Pentabromophenol 12 12 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 2 11 4 0 0 0 0 11 12 1 0 0 0 0 M END > DB03167 > Pentabromophenol > C6HBr5O > 488.5915 > 483.5944 > 2,3,4,5,6-pentabromophenol > InChI=1/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H > C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)O > C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)O $$$$ SDF file of DB03168 Nicotinamide Adenine Dinucleotide Cyclohexanone 51 56 0 0 0 0 999 V2000 3.3681 2.1854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 1.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 -0.6725 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1931 -0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 1.4709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4306 1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8431 2.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 2.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 2.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 2.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4786 2.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 -1.3870 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1351 -1.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -2.2802 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2099 -2.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5425 -2.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 -2.4664 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.1243 -3.2200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5468 -1.7127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9649 -2.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 -2.3170 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.1173 -2.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 -1.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 -1.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 -0.5267 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8810 0.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 0.5533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.1505 -0.1142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.9755 -0.1142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 -0.7816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9205 -1.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9205 1.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9205 2.6728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 2.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4196 2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4196 3.6553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1341 2.4178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1341 1.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4196 1.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 1.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -2.6927 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7643 -3.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 -2.1406 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0981 -2.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 33 38 1 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 1 0 0 0 0 42 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 38 47 4 0 0 0 0 41 47 4 0 0 0 0 19 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 17 50 1 0 0 0 0 50 51 1 0 0 0 0 M CHG 2 6 1 23 -1 M END > DB03168 > Nicotinamide Adenine Dinucleotide Cyclohexanone > C27H36N7O15P2+ > 760.5602 > 760.1745 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-[(1S)-2-oxocyclohexyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate > InChI=1/C27H35N7O15P2/c28-23-18-25(31-10-30-23)34(11-32-18)27-22(39)20(37)17(48-27)9-46-51(43,44)49-50(41,42)45-8-16-19(36)21(38)26(47-16)33-6-5-12(14(7-33)24(29)40)13-3-1-2-4-15(13)35/h5-7,10-11,13,16-17,19-22,26-27,36-39H,1-4,8-9H2,(H5-,28,29,30,31,40,41,42,43,44)/p+1/t13-,16+,17+,19+,20+,21+,22+,26+,27+/m0/s1/fC27H36N7O15P2/h41,43H,28-29H2/q+1 > C1CCC(=O)C(C1)C2=C(C=[N+](C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)C(=O)N > C1CCC(=O)[C@@H](C1)C2=C(C=[N+](C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)C(=O)N $$$$ SDF file of DB03169 (S)-Hmg-Coa 58 60 0 0 0 0 999 V2000 -1.8128 -8.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -8.0303 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4538 -7.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 -8.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 -9.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1407 -8.7015 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5595 -10.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 -7.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 -6.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -7.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 -6.0538 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 -5.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 -4.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1136 -4.5622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0273 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 -3.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 -3.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 -2.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 -2.2501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 -1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 -0.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 -1.0941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0736 -1.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 -0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 -0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 0.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 1.7029 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.2390 1.6167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5981 1.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 2.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 3.0083 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.3223 3.6757 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3524 2.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 3.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 3.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 3.6426 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7488 4.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 4.7225 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5208 4.0551 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3458 4.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 3.3876 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2908 2.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 2.4315 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 1.6245 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2693 3.2385 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9047 2.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 5.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 6.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 6.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 6.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 7.8246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 6.5871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 5.3496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 38 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 2 0 0 0 0 40 49 1 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 1 0 0 0 0 53 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 49 58 4 0 0 0 0 52 58 4 0 0 0 0 M CHG 5 6 -1 30 -1 34 -1 46 -1 47 -1 M END > DB03169 > (S)-Hmg-Coa > C27H39N7O20P3S-5 > 906.6197 > 906.1183 > (3S)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoate > InChI=1/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,19-,20-,21+,25-,27+/m1/s1/fC27H39N7O20P3S/h29-30H,28H2/q-5 > CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)[O-])O)O > CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(CC(=O)[O-])O)O $$$$ SDF file of DB03170 Dephospho Coenzyme A 44 46 0 0 0 0 999 V2000 2.5752 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 -1.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 -1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 -0.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 0.0500 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.5013 -0.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 0.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 0.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 1.3554 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.5846 2.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 0.6880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 1.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 1.9897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0111 2.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 3.0697 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2584 2.4022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0834 2.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 1.7348 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0284 0.9502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 3.8543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5435 4.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 5.1892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 4.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 5.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 6.1717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 4.9342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 4.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 3.6967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 4.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 -2.7470 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3359 -3.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 -3.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 -2.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 -3.9030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 -4.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 -5.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -5.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 -4.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -6.2151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -6.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 -7.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 -7.7067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 22 31 4 0 0 0 0 25 31 4 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > DB03170 > Dephospho Coenzyme A > C21H35N7O13P2S > 687.5542 > 687.1489 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl] hydrogen phosphate > InChI=1/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1/f/h23-24,34,36H,22H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)C(C(=O)NCCC(=O)NCCS)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O)[C@H](C(=O)NCCC(=O)NCCS)O $$$$ SDF file of DB03171 Indole-3-Propanol Phosphate 17 18 0 0 0 0 999 V2000 2.8094 -1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 -2.0523 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -2.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 -2.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 -1.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 -1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 -0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 1.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 1.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 2.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 9 17 4 0 0 0 0 12 17 4 0 0 0 0 M END > DB03171 > Indole-3-Propanol Phosphate > C11H14NO4P > 255.2069 > 255.066 > 3-(1H-indol-3-yl)propyl dihydrogen phosphate > InChI=1/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)/f/h13-14H > C1=CC=C2C(=C1)C(=CN2)CCCOP(=O)(O)O > C1=CC=C2C(=C1)C(=CN2)CCCOP(=O)(O)O $$$$ SDF file of DB03172 Tubercidin 19 21 0 0 0 0 999 V2000 1.2337 -2.7290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -1.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -1.4915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -0.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -0.4116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 -1.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -1.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 0.3731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0354 1.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 1.7079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2654 2.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 2.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 1.4530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9724 1.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 0.6280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9724 0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB03172 > Tubercidin > C11H14N4O4 > 266.2533 > 266.1015 > (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol > InChI=1/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1/f/h12H2 > C1=CN(C2=C1C(=NC=N2)N)C3C(C(C(O3)CO)O)O > C1=CN(C2=C1C(=NC=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O $$$$ SDF file of DB03173 CRA_10433 25 28 0 0 0 0 999 V2000 3.7882 -1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 0.1031 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0738 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 1.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 -0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -0.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -0.9133 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4097 -0.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 -1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 -1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -0.9133 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 17 24 4 0 0 0 0 13 24 4 0 0 0 0 24 25 1 0 0 0 0 M CHG 2 3 1 25 -1 M END > DB03173 > CRA_10433 > C20H22N3O2+ > 336.4076 > 336.1712 > 2-[5-(amino-azaniumylidenemethyl)-2H-indol-1-ium-2-yl]-6-cyclopentyloxyphenolate > InChI=1/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,17,24H,1-2,4-5H2,(H3,21,22)/p+1/fC20H22N3O2/h24h,23H,21-22H2/q+1 > C1CCC(C1)OC2=CC=CC(=C2[O-])C3C=C4C=C(C=CC4=[NH+]3)C(=[NH2+])N > C1CCC(C1)OC2=CC=CC(=C2[O-])C3C=C4C=C(C=CC4=[NH+]3)C(=[NH2+])N $$$$ SDF file of DB03174 Phosphonoacetaldehyde 7 6 0 0 0 0 999 V2000 -1.3075 -0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 0.0849 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -0.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > DB03174 > Phosphonoacetaldehyde > C2H5O4P > 124.0325 > 123.9925 > 2-oxoethylphosphonic acid > InChI=1/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/f/h4-5H > C(C=O)P(=O)(O)O > C(C=O)P(=O)(O)O $$$$ SDF file of DB03175 1-Proponol 4 3 0 0 0 0 999 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > DB03175 > 1-Proponol > C3H8O > 60.095 > 60.0575 > propan-1-ol > InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 > CCCO > CCCO $$$$ SDF file of DB03176 3,5-Dichloro-4-[(4-Hydroxy-3-Isopropylphenoxy)Phenylacetic Acid 23 24 0 0 0 0 999 V2000 -2.3919 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 0.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 1.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 0.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 -0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 -0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 -0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 -1.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 -1.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 0.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 1.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 1.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 0.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 -0.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 12 17 4 0 0 0 0 17 18 4 0 0 0 0 8 18 4 0 0 0 0 18 19 1 0 0 0 0 6 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 4 22 4 0 0 0 0 22 23 1 0 0 0 0 M END > DB03176 > 3,5-Dichloro-4-[(4-Hydroxy-3-Isopropylphenoxy)Phenylacetic Acid > C19H22O4 > 314.3756 > 314.1518 > 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetic acid > InChI=1/C19H22O4/c1-11(2)16-10-15(5-6-17(16)20)23-19-12(3)7-14(8-13(19)4)9-18(21)22/h5-8,10-11,20H,9H2,1-4H3,(H,21,22)/f/h21H > CC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)C(C)C)C)CC(=O)O > CC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)C(C)C)C)CC(=O)O $$$$ SDF file of DB03177 5-methylbenzimidazole 18 19 0 0 0 0 0 0 0999 V2000 5.5443 0.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.3399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > DB03177 > 5-methylbenzimidazole > C8H8N2 > 132.1625 > 132.0687 > 6-methyl-1H-benzimidazole > InChI=1/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)/f/h10H > CC1=CC2=C(C=C1)N=CN2 > CC1=CC2=C(C=C1)N=CN2 $$$$ SDF file of DB03178 Guanosine-2',3'-Cyclophosphorothioate 23 26 0 0 0 0 999 V2000 2.9614 -0.3787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 -0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -0.3787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -0.5362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 -1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -1.8711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -2.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -2.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 -1.6162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 0.2484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2633 0.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 1.5833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0334 2.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 2.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 1.3283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7908 1.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 0.9158 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.0639 0.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0639 1.1596 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7908 0.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 0.5033 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 12 23 1 0 0 0 0 17 23 1 0 0 0 0 M END > DB03178 > Guanosine-2',3'-Cyclophosphorothioate > C10H12N5O6PS > 361.2709 > 361.0246 > 2-amino-9-[(1R,2R,4R,5R)-7-hydroxy-4-(hydroxymethyl)-7-sulfanylidene-3,6,8-trioxa-7$l^{5}-phosphabicyclo[3.3.0]octan-2-yl]-3H-purin-6-one > InChI=1/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)19-9)20-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22+/m1/s1/f/h13,18H,11H2 > C1=NC2=C(N1C3C4C(C(O3)CO)OP(=S)(O4)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=S)(O4)O)NC(=NC2=O)N $$$$ SDF file of DB03179 Sinapoyl Coenzyme A 107111 0 1 0 0 0 0 0999 V2000 7.5037 5.5391 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.9788 -1.8889 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 16.2640 -3.0501 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 19.5142 -3.8925 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.0010 -1.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2813 -0.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8539 1.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9566 -2.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1884 -0.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7692 -2.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5713 -4.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3124 -3.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2156 -2.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2673 -5.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7444 3.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6171 -4.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6133 -7.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5089 -3.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4114 -2.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5195 -3.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 5.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9668 10.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 9.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 10.7162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6665 1.1039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0962 3.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5430 -7.7314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5430 -9.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7308 -7.5362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8648 -9.0362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7308 -10.5362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9033 0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9517 -0.0573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6937 -0.7277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8810 0.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1129 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6443 0.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3591 2.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3814 2.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0740 3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8565 -5.1629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8070 -5.4736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5491 -4.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8053 -6.4736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8537 -6.7809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7888 4.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5968 -8.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1266 -8.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5968 -9.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8110 4.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7308 -9.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8648 -8.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 5.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2185 6.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 6.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 7.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 8.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 8.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 9.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 9.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 9.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9446 10.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 8.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1731 -1.0645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0110 0.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4873 -0.0895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7511 -0.5658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2428 1.8341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7191 1.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5066 1.3578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6750 -0.6693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2509 0.6439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9733 2.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3819 2.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7784 -0.7206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7672 2.1799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3586 1.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2443 -5.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7111 -4.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5718 -3.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1632 -4.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3582 -6.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2913 -7.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1824 -3.9637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6805 2.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4029 4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8115 4.9975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1801 -6.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7466 -8.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7883 3.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1969 4.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8725 -4.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9137 -2.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3278 -7.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1939 -10.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2677 -10.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6342 7.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8251 6.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 7.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 8.4735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 10.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 9.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5508 9.9575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0746 10.6936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 8.9059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 8.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 8.0746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 53 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 1 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 1 0 0 0 3 13 2 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 2 0 0 0 0 34 5 1 1 0 0 0 33 6 1 6 0 0 0 6 71 1 0 0 0 0 7 37 2 0 0 0 0 9 75 1 0 0 0 0 11 43 1 0 0 0 0 12 84 1 0 0 0 0 14 41 1 0 0 0 0 14 45 1 0 0 0 0 15 40 2 0 0 0 0 42 16 1 1 0 0 0 44 17 1 6 0 0 0 17 88 1 0 0 0 0 18 92 1 0 0 0 0 19 93 1 0 0 0 0 21 53 2 0 0 0 0 22 59 1 0 0 0 0 22 62 1 0 0 0 0 23 60 1 0 0 0 0 23 63 1 0 0 0 0 24 61 1 0 0 0 0 24101 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 72 1 0 0 0 0 26 40 1 0 0 0 0 26 46 1 0 0 0 0 26 85 1 0 0 0 0 45 27 1 6 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 48 2 0 0 0 0 28 49 1 0 0 0 0 29 47 2 0 0 0 0 29 52 1 0 0 0 0 30 51 1 0 0 0 0 30 52 2 0 0 0 0 31 51 1 0 0 0 0 31 95 1 0 0 0 0 31 96 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 40 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 6 0 0 0 41 78 1 0 0 0 0 42 44 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 45 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 46 50 1 0 0 0 0 46 86 1 0 0 0 0 46 87 1 0 0 0 0 47 49 1 0 0 0 0 48 89 1 0 0 0 0 49 51 2 0 0 0 0 50 90 1 0 0 0 0 50 91 1 0 0 0 0 52 94 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 97 1 0 0 0 0 55 56 1 0 0 0 0 55 98 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 57 60 1 0 0 0 0 57 99 1 0 0 0 0 58 59 2 0 0 0 0 58100 1 0 0 0 0 59 61 1 0 0 0 0 60 61 2 0 0 0 0 62102 1 0 0 0 0 62103 1 0 0 0 0 62104 1 0 0 0 0 63105 1 0 0 0 0 63106 1 0 0 0 0 63107 1 0 0 0 0 M END > DB03179 > Sinapoyl Coenzyme A > C32H44N7O20P3S > 971.7129 > 971.1575 > S-[2-[3-[[(1R,3R)-3-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]amino]propanoylamino]ethyl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enethioate > InChI=1/C32H44N7O20P3S/c1-31(2)29(32(31,45)30(44)35-8-7-20(40)34-9-10-63-21(41)6-5-16-11-17(53-3)23(42)18(12-16)54-4)58-62(51,52)59-61(49,50)55-13-19-25(57-60(46,47)48)24(43)28(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h5-6,11-12,14-15,19,24-25,28-29,42-43,45H,7-10,13H2,1-4H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t19-,24+,25-,28-,29-,32-/m1/s1/f/h34-35,46-47,49,51H,33H2 > CC1(C(C1(C(=O)NCCC(=O)NCCSC(=O)C=CC2=CC(=C(C(=C2)OC)O)OC)O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)OP(=O)(O)O)C > CC1([C@H]([C@]1(C(=O)NCCC(=O)NCCSC(=O)\C=C\C2=CC(=C(C(=C2)OC)O)OC)O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)OP(=O)(O)O)C $$$$ SDF file of DB03180 4,5-Dimethyl-1,2-Phenylenediamine 10 10 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 2 9 4 0 0 0 0 9 10 1 0 0 0 0 M END > DB03180 > 4,5-Dimethyl-1,2-Phenylenediamine > C8H12N2 > 136.1943 > 136.1 > 4,5-dimethylbenzene-1,2-diamine > InChI=1/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3 > CC1=CC(=C(C=C1C)N)N > CC1=CC(=C(C=C1C)N)N $$$$ SDF file of DB03181 2-[4-(4-Hydroxy-3-Isopropyl-Phenoxy)-3,5-Dimethyl-Phenyl]-2h-[1,2,4]Triazine-3,5-Dione 27 29 0 0 0 0 999 V2000 -3.0431 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -1.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 0.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 1.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 0.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 0.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 1.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 2.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 -0.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 -1.1306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -1.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 -1.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -0.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 0.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 1.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 0.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 -0.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 8 14 4 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 6 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 4 26 4 0 0 0 0 26 27 1 0 0 0 0 M END > DB03181 > 2-[4-(4-Hydroxy-3-Isopropyl-Phenoxy)-3,5-Dimethyl-Phenyl]-2h-[1,2,4]Triazine-3,5-Dione > C20H21N3O4 > 367.3984 > 367.1532 > 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione > InChI=1/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)/f/h22H > CC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)C(C)C)C)N3C(=O)NC(=O)C=N3 > CC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)C(C)C)C)N3C(=O)NC(=O)C=N3 $$$$ SDF file of DB03182 Alpha-Fluoro-Carboxymethyldethia Coenzyme a Complex 52 54 0 0 0 0 999 V2000 2.9394 -1.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 -1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2052 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 -0.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 0.6401 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.8656 0.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 0.7263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 1.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 1.9455 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.9488 2.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 1.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 2.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 2.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 2.5797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3753 3.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4093 3.6597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8942 2.9922 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7192 2.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4093 2.3248 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6642 1.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 1.3687 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 0.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 2.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 1.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6642 4.4443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 5.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6642 5.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 5.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 5.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 6.7617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 5.5242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 4.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 4.2867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 4.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 -2.1569 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7002 -2.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 -2.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 -2.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -3.3130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 -3.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -4.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 -4.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 -4.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -5.6251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 -5.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -6.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 -7.1167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7480 -6.6317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 -7.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 -8.4221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9205 -8.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 M END > DB03182 > Alpha-Fluoro-Carboxymethyldethia Coenzyme a Complex > C23H37FN7O18P3 > 811.4957 > 811.1392 > (2S)-4-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-2-fluorobutanoic acid > InChI=1/C23H37FN7O18P3/c1-23(2,17(34)20(35)27-6-4-13(32)26-5-3-11(24)22(36)37)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(33)21(47-12)31-10-30-14-18(25)28-9-29-19(14)31/h9-12,15-17,21,33-34H,3-8H2,1-2H3,(H,26,32)(H,27,35)(H,36,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t11-,12+,15+,16+,17-,21+/m0/s1/f/h26-27,36,38-39,41,43H,25H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCC(C(=O)O)F)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCC[C@@H](C(=O)O)F)O $$$$ SDF file of DB03183 1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester 19 20 0 0 0 0 999 V2000 -1.7389 -2.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -2.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -2.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 -0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 0.0862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 0.3411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 1.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 2.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 3.4796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 2.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 1.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 M END > DB03183 > 1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester > C14H17N3O2 > 259.3037 > 259.1321 > ethyl 1-(4-aminophenyl)-3,5-dimethylpyrazole-4-carboxylate > InChI=1/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3 > CCOC(=O)C1=C(N(N=C1C)C2=CC=C(C=C2)N)C > CCOC(=O)C1=C(N(N=C1C)C2=CC=C(C=C2)N)C $$$$ SDF file of DB03184 5-Amino-3-Methyl-Pyrrolidine-2-Carboxylic Acid 10 10 0 0 0 0 999 V2000 -0.4899 -1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 -0.6597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8449 -0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 0.0824 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9240 0.3066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 0.5928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 0.1342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9779 0.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 -0.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 1.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB03184 > 5-Amino-3-Methyl-Pyrrolidine-2-Carboxylic Acid > C6H12N2O2 > 144.1717 > 144.0899 > (2R,3R,5R)-5-amino-3-methylpyrrolidine-2-carboxylic acid > InChI=1/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1/f/h9H > CC1CC(NC1C(=O)O)N > C[C@@H]1C[C@@H](N[C@H]1C(=O)O)N $$$$ SDF file of DB03185 1-Beta-Ribofuranosyl-1,3-Diazepinone 17 18 0 0 0 0 999 V2000 -0.6217 -2.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 -2.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 -1.2590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1342 -1.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 -0.1791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9188 0.0758 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1737 0.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 -0.5916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2287 -0.5916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 0.3058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2598 -0.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 0.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 1.7389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 1.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4093 1.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > DB03185 > 1-Beta-Ribofuranosyl-1,3-Diazepinone > C10H14N2O5 > 242.2286 > 242.0903 > 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-1,3-diazepin-2-one > InChI=1/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1/f/h11H > C1=CNC(=O)N(C=C1)C2C(C(C(O2)CO)O)O > C1=CNC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O $$$$ SDF file of DB03186 U-Pi-a-Pi 50 54 0 0 0 0 999 V2000 -0.5367 -4.7638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -3.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 -3.5263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 -2.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -2.2888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -2.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 -2.4464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5207 -3.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 -3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -3.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -1.6618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8058 -0.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -0.3269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0358 0.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 0.6293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 1.4139 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.7585 1.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 1.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 2.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 2.3700 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0835 3.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 1.5631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 2.5416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 1.9285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2755 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 0.7090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6031 1.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2675 2.0147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6800 2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 2.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 3.4436 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 3.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 4.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -0.1115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 -1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -2.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9161 -1.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 0.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 -0.5818 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7428 -0.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6565 0.7236 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.4770 0.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 0.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 1.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 -1.4068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7428 -1.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 35 41 1 0 0 0 0 41 42 2 0 0 0 0 13 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 2 0 0 0 0 43 49 1 0 0 0 0 11 49 1 0 0 0 0 49 50 1 0 0 0 0 M END > DB03186 > U-Pi-a-Pi > C19H27N7O20P4 > 797.3476 > 797.0261 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate > InChI=1/C19H27N7O20P4/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(28)15(45-48(33,34)35)10(43-18)5-41-49(36,37)46-50(38,39)44-8-3-12(25-2-1-11(27)24-19(25)29)42-9(8)4-40-47(30,31)32/h1-2,6-10,12,14-15,18,28H,3-5H2,(H,36,37)(H,38,39)(H2,20,21,22)(H,24,27,29)(H2,30,31,32)(H2,33,34,35)/t8-,9+,10+,12+,14+,15+,18+/m0/s1/f/h24,30-31,33-34,36,38H,20H2 > C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)OP(=O)(O)O > C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)OP(=O)(O)O $$$$ SDF file of DB03187 6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid 18 17 0 0 0 0 999 V2000 -1.4702 -3.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 -2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 -1.7642 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 0.3329 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4757 0.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9026 0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 0.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 1.7559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 0.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 0.7074 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.2580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0702 0.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 0.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > DB03187 > 6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid > C11H23NO3S3 > 313.5002 > 313.084 > (6S)-8-(aminomethylsulfanyl)-6-(2-hydroxyethyldisulfanyl)octanoic acid > InChI=1/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m0/s1/f/h14H > C(CCC(=O)O)CC(CCSCN)SSCCO > C(CCC(=O)O)C[C@@H](CCSCN)SSCCO $$$$ SDF file of DB03188 4-Thio-Beta-D-Glucopyranose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB03188 > 4-Thio-Beta-D-Glucopyranose > C6H12O5S > 196.2215 > 196.0405 > (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol > InChI=1/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m1/s1 > C(C1C(C(C(C(O1)O)O)O)S)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S)O $$$$ SDF file of DB03189 Cu-Cyclam 15 18 0 0 0 0 999 V2000 1.3813 1.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 0.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 0.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -0.0011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3061 -1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 -1.1307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 -0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 -0.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5467 0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 0.0502 0.0000 Cu 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 13 15 1 0 0 0 0 3 15 1 0 0 0 0 6 15 1 0 0 0 0 10 15 1 0 0 0 0 M END > DB03189 > Cu-Cyclam > C10H24N4 > 200.3244 > 200.2001 > 1,4,8,11-tetrazacyclotetradecane > InChI=1/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2 > C1CNCCNCCCNCCNC1 > C1CNCCNCCCNCCNC1 $$$$ SDF file of DB03190 N-Octanoyl-B-D-Fructofuranosyl-a-D-Glucopyranoside,Sucrose Monocaproylate 32 33 0 0 0 0 999 V2000 0.1595 -6.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 -5.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 -4.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 -3.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 -2.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7318 -1.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 -1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 -1.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -0.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 0.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 0.9360 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5414 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 2.0160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0471 2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 2.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 2.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 1.7387 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7003 0.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 0.3861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1611 -0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -0.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 0.6521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7229 0.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 1.4614 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0431 1.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 2.0047 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8014 2.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 2.2709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5809 3.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8109 1.6035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6359 1.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 27 28 1 0 0 0 0 14 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > DB03190 > N-Octanoyl-B-D-Fructofuranosyl-a-D-Glucopyranoside,Sucrose Monocaproylate > C20H36O12 > 468.4926 > 468.2207 > [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate > InChI=1/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1 > CCCCCCCC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)CO)O)O)O)O)O > CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O $$$$ SDF file of DB03191 3-Oxiran-2ylalanine 9 9 0 0 0 0 999 V2000 -0.3105 -0.9081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3704 -0.0852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3122 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 0.0185 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5180 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8775 0.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 1.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 -0.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB03191 > 3-Oxiran-2ylalanine > C5H9NO3 > 131.1299 > 131.0582 > (2S)-2-amino-3-[(2S)-oxiran-2-yl]propanoic acid > InChI=1/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1/f/h7H > C1C(O1)CC(C(=O)O)N > C1[C@@H](O1)C[C@@H](C(=O)O)N $$$$ SDF file of DB03192 3r-Hydroxydecanoyl-Coa 60 62 0 0 0 0 999 V2000 -5.6678 -11.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9142 -11.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8279 -10.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0743 -9.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 -9.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 -8.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -7.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3944 -7.5781 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7270 -8.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -6.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 -6.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 -6.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 -5.6015 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -5.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -4.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 -4.1100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 -3.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 -2.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -2.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0515 -2.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 -1.7979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 -0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 -0.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 -0.6418 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3125 -1.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 1.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 2.1552 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.4779 2.0689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 2.2414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 2.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 3.4606 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.5611 4.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 2.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 3.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 3.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 4.0949 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9877 4.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 5.1748 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2819 4.5074 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1069 4.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 3.8399 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0519 3.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 2.8838 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 2.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0304 3.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 2.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 5.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 6.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 7.2943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 7.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 7.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 8.2769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 7.0394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 6.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 5.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 6.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 40 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 2 0 0 0 0 42 51 1 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 1 0 0 0 0 55 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 59 60 4 0 0 0 0 51 60 4 0 0 0 0 54 60 4 0 0 0 0 M END > DB03192 > 3r-Hydroxydecanoyl-Coa > C31H54N7O18P3S > 937.7828 > 937.2459 > S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxydecanethioate > InChI=1/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1/f/h33-34,45-46,48,50H,32H2 > CCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O > CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O $$$$ SDF file of DB03193 Stearic acid 56 55 0 0 0 0 0 0 0999 V2000 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1288 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7919 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9948 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8608 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4354 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6623 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8154 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 56 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 M END > DB03193 > Stearic acid > C18H36O2 > 284.4772 > 284.2715 > octadecanoic acid > InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/f/h19H > CCCCCCCCCCCCCCCCCC(=O)O > CCCCCCCCCCCCCCCCCC(=O)O $$$$ SDF file of DB03194 Beta-L-Methyl-Fucose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB03194 > Beta-L-Methyl-Fucose > C6H12O5 > 164.1565 > 164.0685 > (2S,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol > InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1 > CC1C(C(C(C(O1)O)O)O)O > C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O $$$$ SDF file of DB03195 Phosphoric Acid Mono-[3-Fluoro-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-2h-Pyrimidin-1-Yl)-Tetrahyro-Furan-2-Ylmethyl] Ester 21 22 0 0 0 0 999 V2000 0.7183 -3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -2.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -1.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 -0.4245 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9087 -0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 0.6554 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5762 1.1403 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 0.9103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1308 1.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 2.3081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 3.0927 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 2.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 3.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 3.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 0.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 -1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 -0.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -2.1653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -2.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 -3.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 9 16 1 0 0 0 0 5 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB03195 > Phosphoric Acid Mono-[3-Fluoro-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-2h-Pyrimidin-1-Yl)-Tetrahyro-Furan-2-Ylmethyl] Ester > C10H14FN2O7P > 324.1995 > 324.0523 > [(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h12,16-17H > CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)F > CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)F $$$$ SDF file of DB03196 4-Nitrophenyl-Ara 19 20 0 0 0 0 999 V2000 -1.4358 -1.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 -1.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.5896 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9482 -0.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 0.4904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2808 0.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 0.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 -0.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 -0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -0.3669 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4014 0.1180 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8201 -1.1874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 0.7453 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9878 1.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2178 0.0779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0428 0.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 2 13 1 14 -1 M END > DB03196 > 4-Nitrophenyl-Ara > C11H13NO7 > 271.2234 > 271.0692 > (2S,3R,4R,5S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol > InChI=1/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11+/m0/s1 > C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(O2)CO)O)O > C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O $$$$ SDF file of DB03197 6-Hydroxymethylpterin 14 15 0 0 0 0 999 V2000 2.2965 0.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 0.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.9723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 -0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 4 0 0 0 0 10 11 4 0 0 0 0 4 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 2 14 1 0 0 0 0 M END > DB03197 > 6-Hydroxymethylpterin > C7H7N5O2 > 193.1628 > 193.06 > 2-amino-6-(hydroxymethyl)-1H-pteridin-4-one > InChI=1/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)/f/h11H,8H2 > C1=C(N=C2C(=N1)NC(=NC2=O)N)CO > C1=C(N=C2C(=N1)NC(=NC2=O)N)CO $$$$ SDF file of DB03198 Thio-Maltohexaose 67 72 0 0 0 0 999 V2000 -0.6780 0.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 1.6270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6780 2.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 2.8645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0365 3.2770 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 2.8645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7510 2.0395 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0365 1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 0.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 1.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 2.0395 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8944 1.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 0.8020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1799 0.3895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4654 0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 0.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 -0.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 -0.8480 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8944 -1.6730 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 -2.0855 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4654 -1.6730 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4654 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 -0.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 -2.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 -2.9105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0365 -3.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -2.9105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6780 -2.0855 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0365 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -0.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 -2.0855 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8214 -1.6730 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 -0.8480 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1069 -0.4355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3924 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -0.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 0.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 0.8020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4089 1.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 0.3895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2503 0.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 -0.4355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2503 -0.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 -2.9105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8214 -3.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -3.3230 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3924 -4.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 -3.3230 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4654 -4.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 -2.9105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8944 -3.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 -0.4355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3233 -0.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 0.3895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3233 0.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 2.8645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8944 3.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 3.2770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4654 4.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 3.2770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3924 4.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 2.8645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8214 3.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 2.0395 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8214 1.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 0 0 0 0 33 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 28 48 1 0 0 0 0 48 49 1 0 0 0 0 26 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 21 52 1 0 0 0 0 52 53 1 0 0 0 0 19 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 14 56 1 0 0 0 0 56 57 1 0 0 0 0 12 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 7 60 1 0 0 0 0 60 61 1 0 0 0 0 5 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 3 66 1 0 0 0 0 66 67 1 0 0 0 0 M END > DB03198 > Thio-Maltohexaose > C36H62O28S3 > 1039.0557 > 1038.259 > (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C36H62O28S3/c37-1-7-13(43)14(44)23(53)34(60-7)66-29-11(5-41)58-32(21(51)18(29)48)64-27-9(3-39)62-36(25(55)16(27)46)67-30-12(6-42)59-33(22(52)19(30)49)63-26-8(2-38)61-35(24(54)15(26)45)65-28-10(4-40)57-31(56)20(50)17(28)47/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1 > C(C1C(C(C(C(O1)SC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)SC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)SC6C(OC(C(C6O)O)O)CO)CO)CO)CO)CO)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)S[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)S[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O)CO)CO)CO)CO)CO)O)O)O)O $$$$ SDF file of DB03199 4-Methoxy-E-Rhodomycin T 43 47 0 0 0 0 999 V2000 2.7472 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 -1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 -0.9220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9427 -1.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 -0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 0.3155 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6676 1.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 1.5530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0965 1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 1.5530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8110 2.3780 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5255 2.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 2.7905 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0965 3.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 2.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 1.1405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 1.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 1.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 -0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 1.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 -0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 1.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 1.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3337 -0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3337 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 -2.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 -2.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -1.3345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6676 -2.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 -2.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -2.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -3.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 25 32 4 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 22 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 1 0 0 0 0 36 38 4 0 0 0 0 19 38 4 0 0 0 0 38 39 1 0 0 0 0 3 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > DB03199 > 4-Methoxy-E-Rhodomycin T > methyl 4-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate $$$$ SDF file of DB03200 7-Alpha-D-Ribofuranosyl-Purine-5'-Phosphate 22 24 0 0 0 0 999 V2000 2.0727 -1.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 -0.6662 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4053 0.1588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0727 0.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 0.4137 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1358 -0.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 -0.9212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3657 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 -1.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -2.6620 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 -2.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 -2.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -3.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 1.1983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 1.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 2.5332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 2.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 2.6908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 2.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 1.4533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 14 22 4 0 0 0 0 17 22 4 0 0 0 0 M END > DB03200 > 7-Alpha-D-Ribofuranosyl-Purine-5'-Phosphate > C10H13N4O7P > 332.2066 > 332.0522 > [(2R,3S,4R,5S)-3,4-dihydroxy-5-purin-7-yloxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-9-5(14)1-11-3-12-9/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10+/m1/s1/f/h17-18H > C1=C2C(=NC=N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O > C1=C2C(=NC=N1)N=CN2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB03201 D-Cysteine 7 6 0 0 0 0 999 V2000 0.1021 1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.1768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB03201 > D-Cysteine > C3H7NO2S > 121.1582 > 121.0197 > (2S)-2-amino-3-sulfanylpropanoic acid > InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1/f/h5H > C(C(C(=O)O)N)S > C([C@H](C(=O)O)N)S $$$$ SDF file of DB03202 2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide 33 34 0 0 0 0 999 V2000 -0.8476 -0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -1.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 -1.6853 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1987 -1.2517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 -0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 0.8288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 0.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 2.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 2.0480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 1.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 0.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 0.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 -0.0822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 2.5147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 2.2051 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 1.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 1.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5376 -2.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 -2.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 -2.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 -3.7044 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 -2.3509 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -3.3182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 16 22 4 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 2 0 0 0 0 4 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > DB03202 > 2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide > C19H22F3N5O5S > 489.4687 > 489.1294 > 2-[2-(4-aminophenyl)-5-methanesulfonamido-6-oxopyrimidin-1-yl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide > InChI=1/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1/f/h25H > CC(C)C(C(=O)C(F)(F)F)NC(=O)CN1C(=NC=C(C1=O)NS(=O)(=O)C)C2=CC=C(C=C2)N > CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)CN1C(=NC=C(C1=O)NS(=O)(=O)C)C2=CC=C(C=C2)N $$$$ SDF file of DB03203 Sphingosine 21 20 0 0 0 0 999 V2000 6.8725 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1581 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7291 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3002 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8712 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2722 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4156 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -0.2161 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8445 -1.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 0.1964 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5590 1.0214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9879 0.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB03203 > Sphingosine > C18H37NO2 > 299.4919 > 299.2824 > (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol > InChI=1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 > CCCCCCCCCCCCCC=CC(C(CO)N)O > CCCCCCCCCCCCC\C=C\[C@H]([C@H](CO)N)O $$$$ SDF file of DB03204 5-(Aminomethyl)-2-Methylpyrimidin-4-Amine 10 10 0 0 0 0 999 V2000 0.0714 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.7013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 1.7737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.5363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 2 10 4 0 0 0 0 M END > DB03204 > 5-(Aminomethyl)-2-Methylpyrimidin-4-Amine > C6H10N4 > 138.1704 > 138.0905 > 5-(aminomethyl)-2-methylpyrimidin-4-amine > InChI=1/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/f/h8H2 > CC1=NC=C(C(=N1)N)CN > CC1=NC=C(C(=N1)N)CN $$$$ SDF file of DB03205 Pyrroloquinoline Quinone 24 26 0 0 0 0 999 V2000 3.0154 -1.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 0.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -0.0372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 -0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 -1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 -1.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 -2.3547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -1.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 0.1203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 0.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 2.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 2.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 0.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 17 21 4 0 0 0 0 6 21 1 0 0 0 0 13 21 4 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB03205 > Pyrroloquinoline Quinone > C14H6N2O8 > 330.206 > 330.0124 > 4,5-dioxo-1H-pyrrolo[5,4-f]quinoline-2,7,9-tricarboxylic acid > InChI=1/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/f/h19,21,23H > C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O > C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O $$$$ SDF file of DB03206 1-Deoxynojirimycin 11 11 0 0 0 0 999 V2000 0.9093 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -0.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9093 -0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 1.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1949 1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 0.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2341 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2341 -0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB03206 > 1-Deoxynojirimycin > C6H13NO4 > 163.1717 > 163.0845 > (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol > InChI=1/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 > C1C(C(C(C(N1)CO)O)O)O > C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O $$$$ SDF file of DB03207 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid 28 31 0 0 0 0 999 V2000 0.3828 1.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 2.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 1.3701 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7607 1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 0.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 0.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 0.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 0.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 0.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 0.1326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 0.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -0.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3828 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3828 -1.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -1.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 0.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -2.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -2.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 -2.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -1.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 20 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 M END > DB03207 > 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid > C22H19NO4S > 393.4556 > 393.1035 > (3R)-2-(4-phenylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid > InChI=1/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1/f/h24H > C1C(N(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)O > C1[C@@H](N(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)O $$$$ SDF file of DB03208 Beta-1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose 67 72 0 0 0 0 999 V2000 -4.6174 -1.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6174 -0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9029 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9029 0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6174 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3319 0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0463 1.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3319 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0463 -0.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1885 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1885 1.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 0.6034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 0.6034 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0450 -0.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 -0.6341 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3306 -1.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 -1.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -2.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 -3.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 -3.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 -4.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -4.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -5.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 -3.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -4.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 -3.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -0.2216 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0984 -0.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -1.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 -1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 -2.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 -3.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 -3.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 -2.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 -3.1091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 -1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 -1.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 0.6034 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0984 1.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 -0.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 0.6034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 2.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 3.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 1.0159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3306 1.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 1.8409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 3.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 4.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 4.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 4.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 5.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 4.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 4.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 3.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 20 28 4 0 0 0 0 16 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 35 37 4 0 0 0 0 37 38 1 0 0 0 0 37 39 4 0 0 0 0 39 40 1 0 0 0 0 39 41 4 0 0 0 0 33 41 4 0 0 0 0 29 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 1 0 0 0 0 48 50 4 0 0 0 0 50 51 1 0 0 0 0 50 52 4 0 0 0 0 52 53 1 0 0 0 0 52 54 4 0 0 0 0 46 54 4 0 0 0 0 42 55 1 0 0 0 0 14 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 1 0 0 0 0 61 63 4 0 0 0 0 63 64 1 0 0 0 0 63 65 4 0 0 0 0 65 66 1 0 0 0 0 65 67 4 0 0 0 0 59 67 4 0 0 0 0 M END > DB03208 > Beta-1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose > C34H28O21 > 772.5735 > 772.1123 > [(2S,3R,4R,5R)-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate > InChI=1/C34H28O21/c35-15-1-11(2-16(36)25(15)43)31(47)52-9-23-29(54-33(49)13-5-19(39)27(45)20(40)6-13)30(55-34(50)14-7-21(41)28(46)22(42)8-14)24(10-51-23)53-32(48)12-3-17(37)26(44)18(38)4-12/h1-8,23-24,29-30,35-46H,9-10H2/t23-,24+,29+,30+/m0/s1 > C1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O > C1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O $$$$ SDF file of DB03209 Oxonic Acid 14 14 0 0 0 0 0 0 0999 V2000 6.8671 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > DB03209 > Oxonic Acid > C4H3N3O4 > 157.0843 > 157.0124 > 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid > InChI=1/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)/f/h5,7-8H > C1(=NC(=O)NC(=O)N1)C(=O)O > C1(=NC(=O)NC(=O)N1)C(=O)O $$$$ SDF file of DB03210 4-Aminohydrocinnamic Acid 12 12 0 0 0 0 999 V2000 -0.2382 -2.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 M END > DB03210 > 4-Aminohydrocinnamic Acid > C9H11NO2 > 165.1891 > 165.079 > 3-(4-aminophenyl)propanoic acid > InChI=1/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)/f/h11H > C1=CC(=CC=C1CCC(=O)O)N > C1=CC(=CC=C1CCC(=O)O)N $$$$ SDF file of DB03211 (3-Formyl-but-3-Enyl)-Phosphonic Acid 10 9 0 0 0 0 999 V2000 -2.0112 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 0.0270 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 -0.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 0.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > DB03211 > (3-Formyl-but-3-Enyl)-Phosphonic Acid > C5H9O4P > 164.0963 > 164.0238 > 3-formylbut-3-enylphosphonic acid > InChI=1/C5H9O4P/c1-5(4-6)2-3-10(7,8)9/h4H,1-3H2,(H2,7,8,9)/f/h7-8H > C=C(CCP(=O)(O)O)C=O > C=C(CCP(=O)(O)O)C=O $$$$ SDF file of DB03212 4-Deoxyglucarate 13 12 0 0 0 0 999 V2000 -0.2504 -0.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -0.1536 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3599 0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 -0.0361 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1737 -0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 1.2559 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5300 0.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 0.1988 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1320 1.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 -0.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 -1.0933 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4883 0.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 2 7 -1 12 -1 M END > DB03212 > 4-Deoxyglucarate > C6H8O7-2 > 192.1235 > 192.027 > (2R,3S,5S)-2,3,5-trihydroxyhexanedioate > InChI=1/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3-,4+/m0/s1/fC6H8O7/q-2 > C(C(C(C(=O)[O-])O)O)C(C(=O)[O-])O > C([C@@H]([C@H](C(=O)[O-])O)O)[C@@H](C(=O)[O-])O $$$$ SDF file of DB03213 Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone 26 29 0 0 0 0 999 V2000 3.5090 -2.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 -1.4529 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7946 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 -0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -0.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0961 -1.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -1.7078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7289 -1.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 -1.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 -0.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 0.4277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 1.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 2.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 1.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 0.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 -0.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 3.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 3.4548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 3.4548 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 4 0 0 0 0 15 23 4 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 2 3 1 26 1 M END > DB03213 > Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone > C17H14N8O > 346.3461 > 346.1291 > 2-(6-carbamimidoyl1H-benzimidazole-2-carbonyl)-3H-benzimidazole-5-carboximidamide > InChI=1/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/f/h18,20,24-25H,19,21H2/b18-14-,20-15- > C1=CC2=C(C=C1C(=N)N)NC(=N2)C(=O)C3=NC4=C(N3)C=C(C=C4)C(=N)N > C1=CC2=C(C=C1C(=N)N)NC(=N2)C(=O)C3=NC4=C(N3)C=C(C=C4)C(=N)N $$$$ SDF file of DB03214 (2s)-2-Amino-3-Butenoic Acid, (2s)-2-Aminobut-3-Enoicacid 7 6 0 0 0 0 999 V2000 0.1021 1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB03214 > (2s)-2-Amino-3-Butenoic Acid, (2s)-2-Aminobut-3-Enoicacid > C4H7NO2 > 101.1039 > 101.0477 > (2S)-2-aminobut-3-enoic acid > InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m0/s1/f/h6H > C=CC(C(=O)O)N > C=C[C@@H](C(=O)O)N $$$$ SDF file of DB03215 (2s,5s)-5-Carboxymethylproline 12 12 0 0 0 0 999 V2000 -1.5694 -1.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 -0.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 0.0793 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1106 -0.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 0.1610 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2234 0.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 0.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 1.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 -0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB03215 > (2s,5s)-5-Carboxymethylproline > C7H11NO4 > 173.1665 > 173.0688 > (2S,5S)-5-(carboxymethyl)pyrrolidine-2-carboxylic acid > InChI=1/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1/f/h9,11H > C1CC(NC1CC(=O)O)C(=O)O > C1C[C@H](N[C@@H]1CC(=O)O)C(=O)O $$$$ SDF file of DB03216 (1'r,2's)-9-(2-Hydroxy-3'-Keto-Cyclopenten-1-Yl)Adenine 17 19 0 0 0 0 999 V2000 1.2499 -2.4257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 -1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 -1.1882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 -0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 0.0493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 -0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 -0.1082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 -0.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 -1.4431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 -1.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 0.6764 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0192 1.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 2.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 1.7563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9562 2.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 0.9313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9562 0.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > DB03216 > (1'r,2's)-9-(2-Hydroxy-3'-Keto-Cyclopenten-1-Yl)Adenine > C10H11N5O2 > 233.2266 > 233.0913 > (1S,2S,5R)-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol > InChI=1/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6+,8+/m1/s1/f/h11H2 > C1=CC(C(C1N2C=NC3=C2N=CN=C3N)O)O > C1=C[C@@H]([C@H]([C@@H]1N2C=NC3=C2N=CN=C3N)O)O $$$$ SDF file of DB03217 DPI59 16 17 0 0 0 0 999 V2000 -0.4465 -1.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -0.8766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2679 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 -1.2891 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -0.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 -2.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 -1.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 4 0 0 0 0 7 12 4 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > DB03217 > DPI59 > C11H11O4P > 238.1764 > 238.0395 > [(S)-hydroxy-naphthalen-1-ylmethyl]phosphonic acid > InChI=1/C11H11O4P/c12-11(16(13,14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H2,13,14,15)/t11-/m0/s1/f/h13-14H > C1=CC=C2C(=C1)C=CC=C2C(O)P(=O)(O)O > C1=CC=C2C(=C1)C=CC=C2[C@@H](O)P(=O)(O)O $$$$ SDF file of DB03218 N-Acetyl-N'-Beta-D-Glucopyranosyl Urea 18 18 0 0 0 0 999 V2000 1.6671 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -3.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -2.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.0458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2382 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9526 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.6958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4763 2.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9053 1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.4583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9053 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > DB03218 > N-Acetyl-N'-Beta-D-Glucopyranosyl Urea > C9H16N2O7 > 264.2325 > 264.0958 > N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]acetamide > InChI=1/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/t4-,5-,6+,7-,8-/m1/s1/f/h10-11H > CC(=O)NC(=O)NC1C(C(C(C(O1)CO)O)O)O > CC(=O)NC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB03219 11-Deoxy-Beta-Rhodomycin 55 61 0 0 0 0 999 V2000 0.8848 -0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 -1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -1.2533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0803 -1.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 -0.0158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1948 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 1.2217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2341 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 1.2217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9486 2.0467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6631 2.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 2.0467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3776 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 0.8092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0920 -0.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 1.2217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5210 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -0.0158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8065 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -2.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 -1.2533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9499 -1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 -0.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 2.0467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5210 2.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 2.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 2.4592 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2341 3.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 2.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6631 0.8092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6631 -0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6237 -0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6237 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 -0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7672 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 -0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1961 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1961 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 -1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7672 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 -1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 -2.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6237 -1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 -1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 -1.6658 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1948 -2.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 19 26 1 0 0 0 0 17 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 29 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 6 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 1 0 0 0 0 37 39 4 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 1 0 0 0 0 43 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 42 48 4 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 39 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 36 53 4 0 0 0 0 53 54 1 0 0 0 0 3 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > DB03219 > 11-Deoxy-Beta-Rhodomycin > C40H51NO14 > 769.8312 > 769.331 > (7S,9R,10R)-7-[(2R,4S,5S,6S)-4-dimethylamino-5-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione > InChI=1/C40H51NO14/c1-7-40(49)16-27(32-22(39(40)48)13-21-33(36(32)47)35(46)31-20(34(21)45)9-8-10-25(31)43)53-29-14-23(41(5)6)37(18(3)51-29)55-30-15-26(44)38(19(4)52-30)54-28-12-11-24(42)17(2)50-28/h8-10,13,17-19,23,26-30,37-39,43-44,47-49H,7,11-12,14-16H2,1-6H3/t17-,18+,19+,23+,26+,27+,28+,29+,30+,37-,38+,39-,40-/m1/s1 > CCC1(CC(C2=C(C1O)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O > CC[C@]1(C[C@@H](C2=C([C@H]1O)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@H](O7)C)O)N(C)C)O $$$$ SDF file of DB03220 FR233623 24 26 0 0 0 0 999 V2000 1.8124 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 -1.1726 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0980 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 -0.7601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3835 0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 1.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 1.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 2.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 2.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 2.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 2.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 2.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 1.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 1.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 1.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -1.1726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -0.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 -1.4501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 -2.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 -2.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -3.5857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 -3.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 7 16 4 0 0 0 0 11 16 4 0 0 0 0 4 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 17 21 4 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB03220 > FR233623 > C19H22N3O2+ > 324.3969 > 324.1712 > 1-[(3R,4S)-4-hydroxy-1-naphthalen-1-ylpentan-3-yl]-3H-imidazol-1-ium-4-carboxamide > InChI=1/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/p+1/t13-,18+/m0/s1/fC19H22N3O2/h21H,20H2/q+1 > CC(C(CCC1=CC=CC2=CC=CC=C21)[N+]3=CNC(=C3)C(=O)N)O > C[C@@H]([C@@H](CCC1=CC=CC2=CC=CC=C21)[N+]3=CNC(=C3)C(=O)N)O $$$$ SDF file of DB03221 AL7099A 25 27 0 0 0 0 999 V2000 0.6532 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 -2.1751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 -1.3501 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6532 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 -0.1126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 -0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 2.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 2.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 1.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 0.2999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 1.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 1.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 0.1424 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 -1.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 -0.5251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 -1.3501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 0.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 -0.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 4 0 0 0 0 6 13 4 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 3 21 1 0 0 0 0 17 21 4 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 2 0 0 0 0 M END > DB03221 > AL7099A > C14H17N3O5S3 > 403.4969 > 403.033 > (4S)-2-(3-methoxyphenyl)-4-methylamino-1,1-dioxo-3,4-dihydrothieno[4,5-e]thiazine-6-sulfonamide > InChI=1/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m1/s1/f/h15H2 > CNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C3=CC(=CC=C3)OC > CN[C@@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C3=CC(=CC=C3)OC $$$$ SDF file of DB03222 2'-Deoxyadenosine 5'-Triphosphate 30 32 0 0 0 0 999 V2000 2.3076 -4.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -3.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 -3.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 -2.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -2.1067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -2.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 -2.2642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -2.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 -3.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -3.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 -1.4796 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0385 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 -0.1447 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8085 0.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 -0.3997 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8985 0.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 0.9057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 1.3907 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.9647 0.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 2.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 1.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 2.6961 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.8814 2.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 2.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 3.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 3.8521 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 4.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 3.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 4.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 -1.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 15 30 1 0 0 0 0 11 30 1 0 0 0 0 M END > DB03222 > 2'-Deoxyadenosine 5'-Triphosphate > C10H16N5O12P3 > 491.1816 > 491.0008 > [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate > InChI=1/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18,20,22H,11H2 > C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O $$$$ SDF file of DB03223 Diphthamide 21 21 0 0 0 0 999 V2000 -2.3737 -0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 0.1218 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1775 0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 -0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 0.5237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3468 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 0.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 -0.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 -0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 -0.8175 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3335 -1.5661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5018 -0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 -1.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 0.4041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 1.7505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7513 1.7716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 18 4 0 0 0 0 8 18 4 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 1 2 1 M END > DB03223 > Diphthamide > C13H24N5O3+ > 298.3614 > 298.1879 > [(2R)-1-amino-4-[4-[(2S)-2-amino-3-hydroxy-3-oxopropyl]-3H-imidazol-2-yl]-1-oxobutan-2-yl]-trimethylazanium > InChI=1/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10+/m0/s1/fC13H24N5O3/h17,20H,15H2/q+1 > C[N+](C)(C)C(CCC1=NC=C(N1)CC(C(=O)O)N)C(=O)N > C[N+](C)(C)[C@H](CCC1=NC=C(N1)C[C@@H](C(=O)O)N)C(=O)N $$$$ SDF file of DB03224 2-Formyl-Protoporphryn Ix 43 50 0 0 0 0 999 V2000 1.6359 2.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 1.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9489 1.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 2.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 3.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 3.6144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 -0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 -0.2326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 -1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 -1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 -0.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 -0.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 -0.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 0.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 1.6227 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4185 1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 1.1722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 0.5269 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 0.8825 0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -0.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 -1.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 -1.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 -2.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -2.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 -1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 -1.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 -1.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 -2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 -2.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 -3.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -3.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 -3.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 22 26 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 6 27 1 0 0 0 0 15 27 1 0 0 0 0 19 27 1 0 0 0 0 20 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 18 30 4 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 16 36 1 0 0 0 0 36 37 2 0 0 0 0 14 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 M END > DB03224 > 2-Formyl-Protoporphryn Ix > C33H32FeN4O5 > 620.476 > 620.1722 > 3-[(10E)-20-(2-carboxyethyl)-15-ethenyl-10-(hydroxymethylidene)-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid > InChI=1/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15,20,38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42);/q-4;+4/b23-15+,24-11-,28-12-,29-14-,31-13-;/f/h39,41H; > CC1=C2C=C3C(=CO)C(=C([N-]3)C=C4C(=C(C(=CC5=C(C(=C([N-]5)C=C(C1C=C)[N-]2)C)CCC(=O)O)[N-]4)CCC(=O)O)C)C.[Fe+4] > CC1=C2\C=C/3\C(=C/O)\C(=C([N-]3)\C=C/4\C(=C(/C(=C/C5=C(C(=C([N-]5)\C=C(\C1C=C)/[N-]2)C)CCC(=O)O)/[N-]4)CCC(=O)O)C)C.[Fe+4] $$$$ SDF file of DB03225 D-Tryptophan 15 16 0 0 0 0 999 V2000 1.7055 -0.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -0.8172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3465 -0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 1.4738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 -0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -2.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -1.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 7 12 4 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB03225 > D-Tryptophan > C11H12N2O2 > 204.2252 > 204.0899 > (2R)-2-amino-3-(1H-indol-3-yl)propanoic acid > InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1/f/h14H > C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N > C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N $$$$ SDF file of DB03226 Trifluoroethanol 6 5 0 0 0 0 999 V2000 1.1693 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -0.8246 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 0.7345 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 0.2250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 M END > DB03226 > Trifluoroethanol > C2H3F3O > 100.0398 > 100.0136 > 2,2,2-trifluoroethanol > InChI=1/C2H3F3O/c3-2(4,5)1-6/h6H,1H2 > C(C(F)(F)F)O > C(C(F)(F)F)O $$$$ SDF file of DB03227 Nicotinamide Mononucleotide 22 23 0 0 0 0 999 V2000 -2.9077 -1.3418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -1.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 -2.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5487 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 -2.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -2.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 -1.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 -0.8272 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2937 -0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 -0.0426 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5528 0.2124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 1.0374 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2203 1.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 1.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6414 1.6717 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 2.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 1.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 2.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 1.2923 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4867 2.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.6249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5417 0.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 10 21 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 1 8 1 M END > DB03227 > Nicotinamide Mononucleotide > C11H16N2O8P+ > 335.2271 > 335.0644 > [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1/fC11H16N2O8P/h17-18H,12H2/q+1 > C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N > C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N $$$$ SDF file of DB03228 5-[Bis-2(Chloro-Ethyl)-Amino]-2,4-Dintro-Benzamide 22 22 0 0 0 0 999 V2000 -1.2016 -2.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 -1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -2.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 -1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9418 0.5438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9418 1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 2.6063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 0.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 0.1312 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 -0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 -1.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 -1.9312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -0.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 1.3688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 1.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 1.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 4 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > DB03228 > 5-[Bis-2(Chloro-Ethyl)-Amino]-2,4-Dintro-Benzamide > C11H12Cl2N4O5 > 351.1428 > 350.0185 > 5-[bis(2-chloroethyl)amino]-2,4-dinitrobenzamide > InChI=1/C11H12Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)/f/h14H2 > C1=C(C(=CC(=C1N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-])C(=O)N > C1=C(C(=CC(=C1N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-])C(=O)N $$$$ SDF file of DB03229 2-Oxo-4-Methylpentanoic Acid 9 8 0 0 0 0 999 V2000 0.9989 1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -0.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 -0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 0.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 0.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 -1.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 -0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB03229 > 2-Oxo-4-Methylpentanoic Acid > C6H10O3 > 130.1418 > 130.063 > 4-methyl-2-oxopentanoic acid > InChI=1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H > CC(C)CC(=O)C(=O)O > CC(C)CC(=O)C(=O)O $$$$ SDF file of DB03230 Adenosine-5'-Propylphosphate 26 28 0 0 0 0 999 V2000 3.4821 -3.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 -3.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -2.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 -1.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 -1.2935 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.8046 -0.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -1.9609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 -0.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 -0.6592 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2311 0.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 0.4207 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0384 -0.2467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8634 -0.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 -0.9142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8084 -1.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 1.2053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 1.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 2.5402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 2.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 2.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 3.5228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 2.2853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 1.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 1.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 1.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 17 26 4 0 0 0 0 20 26 4 0 0 0 0 M END > DB03230 > Adenosine-5'-Propylphosphate > C13H20N5O7P > 389.301 > 389.11 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate > InChI=1/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1/f/h21H,14H2 > CCCOP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O > CCCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O $$$$ SDF file of DB03231 3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-[2-(2-(Hydroxymethyl-Phenylsulfanyl)-Benzyl]-Benzamide 36 40 0 0 0 0 999 V2000 5.6096 0.9383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 2.1758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 2.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 3.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 2.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6816 2.4307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 1.7633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6816 1.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 0.9383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 2.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 2.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 -0.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 0.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 -0.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 -0.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 -0.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 -1.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -1.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 -1.8091 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -2.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 -2.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 -3.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 -3.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -3.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 -3.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 -3.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -3.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 8 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 29 34 4 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > DB03231 > 3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-[2-(2-(Hydroxymethyl-Phenylsulfanyl)-Benzyl]-Benzamide > C25H21N7O3S > 499.5443 > 499.1427 > 3-(5-amino-7-oxo-3H-triazolo[5,4-d]pyrimidin-2-yl)-N-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]benzamide > InChI=1/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35)/f/h27,31H,26H2 > C1=CC=C(C(=C1)CNC(=O)C2=CC(=CC=C2)N3NC4=NC(=NC(=O)C4=N3)N)SC5=CC=CC=C5CO > C1=CC=C(C(=C1)CNC(=O)C2=CC(=CC=C2)N3NC4=NC(=NC(=O)C4=N3)N)SC5=CC=CC=C5CO $$$$ SDF file of DB03232 2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-Octamethyldotriaconta-2,6,10,14,18,22,26,30-Octaenyl]Phenol 47 47 0 0 0 0 999 V2000 5.2901 -10.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 -10.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7191 -10.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 -9.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 -9.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 -8.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 -8.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -8.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 -7.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -6.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -6.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 -5.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 -6.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 -4.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 -4.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 -3.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 -3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -3.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 -2.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 -0.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 -1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 1.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8546 1.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 2.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8546 3.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8546 3.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 4.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 3.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 5.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 5.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 6.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 6.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 6.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 7.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 7.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 8.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 9.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 10.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 10.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4269 10.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4269 9.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1414 8.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 41 46 4 0 0 0 0 46 47 1 0 0 0 0 M END > DB03232 > 2-[(2e,6e,10e,14e,18e,22e,26e)-3,7,11,15,19,23,27,31-Octamethyldotriaconta-2,6,10,14,18,22,26,30-Octaenyl]Phenol > C46H70O > 639.0474 > 638.5427 > 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenol > InChI=1/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ > CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC=CC=C1O)C)C)C)C)C)C)C)C > CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC=CC=C1O)/C)/C)/C)/C)/C)/C)/C)C $$$$ SDF file of DB03233 Phosphoric Acid Mono-[3-Amino-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-2h-Pyrimidin-1-Yl)-Tetrahydro-Furan-2-Ylmethyl] Ester 21 22 0 0 0 0 999 V2000 0.7183 -3.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -2.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -1.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 -0.4245 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9087 -0.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 0.6554 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5762 1.1403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 0.9103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1308 1.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 2.3081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 3.0927 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 2.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 3.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 3.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 0.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 -1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 -0.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -2.1653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -2.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 -3.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 9 16 1 0 0 0 0 5 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB03233 > Phosphoric Acid Mono-[3-Amino-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-2h-Pyrimidin-1-Yl)-Tetrahydro-Furan-2-Ylmethyl] Ester > C10H16N3O7P > 321.2237 > 321.0726 > [(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h12,16-17H > CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N > CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)N $$$$ SDF file of DB03234 (4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone 27 29 0 0 0 0 999 V2000 0.8203 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -3.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 2.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 4.1708 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 4.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 21 27 4 0 0 0 0 M END > DB03234 > (4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone > C24H22BrNO > 420.3416 > 419.0885 > (4-bromophenyl)-[4-[4-[(methyl-prop-2-enylamino)methyl]phenyl]phenyl]methanone > InChI=1/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3 > CN(CC=C)CC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)Br > CN(CC=C)CC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)Br $$$$ SDF file of DB03235 N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-Nitro-5-(Galactopyranosyl)-Alpha-Benzamide 37 39 0 0 0 0 999 V2000 -0.8496 -5.6635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -4.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 -4.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 -3.1885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 -1.5385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 -0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 0.9365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 2.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 2.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 2.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 1.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 0.9365 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2938 0.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 -0.3010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5793 -0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 -0.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 -0.7135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0082 -1.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -0.3010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4372 -0.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 0.5240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4372 0.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 3.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 4.2365 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1352 4.6490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2938 4.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 -2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 17 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 15 32 4 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 8 36 1 0 0 0 0 36 37 1 0 0 0 0 5 37 1 0 0 0 0 M CHG 2 33 1 34 -1 M END > DB03235 > N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-Nitro-5-(Galactopyranosyl)-Alpha-Benzamide > C23H37N5O9 > 527.568 > 527.2591 > N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide > InChI=1/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19+,20+,21-,23+/m1/s1/f/h25H > C1CN(CCN1CCCN)CCCNC(=O)C2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)[N+](=O)[O-] > C1CN(CCN1CCCN)CCCNC(=O)C2=CC(=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)[N+](=O)[O-] $$$$ SDF file of DB03236 (2s)-4-(Beta-Alanylamino)-2-Aminobutanoic Acid 13 12 0 0 0 0 999 V2000 3.4736 0.0633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 -0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 -1.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 0.2463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 -0.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 0.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5438 -0.0281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5966 -0.8515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 1.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 0.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03236 > (2s)-4-(Beta-Alanylamino)-2-Aminobutanoic Acid > 2-amino-4-(3-aminopropanamido)butanoic acid $$$$ SDF file of DB03237 2,3-Dihydroxy-5-Oxo-Hexanedioate 13 12 0 0 0 0 999 V2000 -0.2504 -0.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -0.1536 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3599 0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 1.2559 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5300 0.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 0.1988 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1320 1.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 -0.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 -1.0933 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4883 0.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 2 7 -1 12 -1 M END > DB03237 > 2,3-Dihydroxy-5-Oxo-Hexanedioate > C6H6O7-2 > 190.1076 > 190.0114 > (2R,3S)-2,3-dihydroxy-5-oxohexanedioate > InChI=1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1/fC6H6O7/q-2 > C(C(C(C(=O)[O-])O)O)C(=O)C(=O)[O-] > C([C@@H]([C@H](C(=O)[O-])O)O)C(=O)C(=O)[O-] $$$$ SDF file of DB03238 3,5-Difluoroaniline 9 9 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 2 9 4 0 0 0 0 M END > DB03238 > 3,5-Difluoroaniline > C6H5F2N > 129.1074 > 129.039 > 3,5-difluoroaniline > InChI=1/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2 > C1=C(C=C(C=C1F)F)N > C1=C(C=C(C=C1F)F)N $$$$ SDF file of DB03239 3',5'-Dinitro-N-Acetyl-L-Thyronine 29 30 0 0 0 0 999 V2000 0.8869 -3.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -4.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -3.4422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -2.6172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2565 -2.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 -1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 1.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 2.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 2.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 2.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 2.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 3.5703 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5420 3.9828 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8869 3.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 1.0953 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3159 1.5078 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6014 0.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -2.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -1.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 -2.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 12 18 4 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 10 25 4 0 0 0 0 25 26 4 0 0 0 0 7 26 4 0 0 0 0 5 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M CHG 4 19 1 20 -1 22 1 23 -1 M END > DB03239 > 3',5'-Dinitro-N-Acetyl-L-Thyronine > C17H15N3O9 > 405.3157 > 405.0808 > (2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitrophenoxy)phenyl]propanoic acid > InChI=1/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/t13-/m0/s1/f/h18,23H > CC(=O)NC(CC1=CC=C(C=C1)OC2=CC(=C(C(=C2)[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O > CC(=O)N[C@@H](CC1=CC=C(C=C1)OC2=CC(=C(C(=C2)[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O $$$$ SDF file of DB03240 (S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid 30 31 0 1 0 0 0 0 0999 V2000 3.7321 -3.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 1.2985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.2985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 2.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -0.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 -0.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 -1.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 -1.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 -2.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -2.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 0.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 0.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 1.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 0.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 3.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 17 1 0 0 0 0 3 30 1 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 27 1 0 0 0 0 16 7 1 1 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 M END > DB03240 > (S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid > C10H13N3O4 > 239.2279 > 239.0906 > (2S)-2-amino-3-(2,4-dioxo-6,7-dihydro-5H-cyclopenta[e]pyrimidin-1-yl)propanoic acid > InChI=1/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/t6-/m0/s1/f/h12,15H > C1CC2=C(C1)N(C(=O)NC2=O)CC(C(=O)O)N > C1CC2=C(C1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N $$$$ SDF file of DB03241 1-Amino-1-Carbonyl Pentane 8 7 0 0 0 0 999 V2000 2.2327 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.0516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6252 0.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 0.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 M END > DB03241 > 1-Amino-1-Carbonyl Pentane > C6H13NO > 115.1735 > 115.0997 > (2S)-2-aminohexanal > InChI=1/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/t6-/m0/s1 > CCCCC(C=O)N > CCCC[C@@H](C=O)N $$$$ SDF file of DB03242 P-Aminophenyl-Alpha-D-Galactopyranoside 19 20 0 0 0 0 999 V2000 -0.9777 -3.1263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -2.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -1.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 0.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 0.5862 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4512 0.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 0.5862 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8802 0.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -0.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 1.4112 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8802 1.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 1.8237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4512 2.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 1.4112 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9777 1.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -1.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 4 0 0 0 0 18 19 4 0 0 0 0 2 19 4 0 0 0 0 M END > DB03242 > P-Aminophenyl-Alpha-D-Galactopyranoside > C12H17NO6 > 271.2665 > 271.1056 > (2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12+/m1/s1 > C1=CC(=CC=C1N)OC2C(C(C(C(O2)CO)O)O)O > C1=CC(=CC=C1N)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O $$$$ SDF file of DB03243 4-Fluorobenzylamine 9 9 0 0 0 0 999 V2000 0.6351 -1.8333 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.8792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 3 9 4 0 0 0 0 M CHG 1 1 1 M END > DB03243 > 4-Fluorobenzylamine > C7H9FN+ > 126.1515 > 126.0719 > (4-fluorophenyl)methylazanium > InChI=1/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2/p+1/fC7H9FN/h9H/q+1 > C1=CC(=CC=C1C[NH3+])F > C1=CC(=CC=C1C[NH3+])F $$$$ SDF file of DB03244 (S)-2-[4-(Aminomethyl)-1h-1,2,3-Triazol-1-Yl]-4-Methylpentanoic Acid 15 15 0 0 0 0 999 V2000 -1.8267 1.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 0.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4129 -0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9912 -0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 0.3360 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4304 -0.0024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 -0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 -1.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 -2.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 -0.1470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 0.4073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4051 1.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 1.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 1.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB03244 > (S)-2-[4-(Aminomethyl)-1h-1,2,3-Triazol-1-Yl]-4-Methylpentanoic Acid > 2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanoic acid $$$$ SDF file of DB03245 S-4-Nitrobutyryl-Coa 56 58 0 0 0 0 999 V2000 3.2188 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 -0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5779 -0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 0.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 1.4161 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.1450 1.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 1.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 2.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 2.7215 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.2282 3.3889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 2.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 3.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 2.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 3.3558 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6547 4.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 4.4357 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6148 3.7683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4398 3.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 3.1008 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3848 2.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 2.1447 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 1.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 2.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 1.9732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 5.2203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 5.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 6.5552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1695 6.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8839 6.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8839 7.5378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 6.3003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 5.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8839 5.0628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1695 5.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -1.3809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9795 -1.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 -1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -1.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 -2.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -2.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 -3.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -4.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7888 -3.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -4.8490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -5.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 -6.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8012 -6.3406 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -7.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -7.6460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 -7.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 -8.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 -8.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 -9.4732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 -9.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3209 -9.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 M END > DB03245 > S-4-Nitrobutyryl-Coa > C25H41N8O19P3S > 882.6215 > 882.1422 > S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-nitrobutanethioate > InChI=1/C25H41N8O19P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-56-16(35)4-3-8-33(39)40)11-49-55(46,47)52-54(44,45)48-10-14-19(51-53(41,42)43)18(36)24(50-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,41-42,44,46H,26H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC[N+](=O)[O-])O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC[N+](=O)[O-])O $$$$ SDF file of DB03246 Beta-L-Arabinose 10 10 0 0 0 0 999 V2000 0.2858 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0003 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2858 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1432 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1432 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB03246 > Beta-L-Arabinose > C5H10O5 > 150.1299 > 150.0528 > (2R,3R,4S,5S)-oxane-2,3,4,5-tetrol > InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1 > C1C(C(C(C(O1)O)O)O)O > C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O $$$$ SDF file of DB03247 Riboflavin Monophosphate 31 33 0 0 0 0 999 V2000 3.4110 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 2.3685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 3.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 1.9560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 0.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 0.7185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 0.7185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -0.5190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8758 -0.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -1.3440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5531 -1.7565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -1.7565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5903 -1.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -2.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 -2.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 -3.8190 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 -3.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 -3.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 -4.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 14 28 1 0 0 0 0 4 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 2 30 4 0 0 0 0 30 31 1 0 0 0 0 M END > DB03247 > Riboflavin Monophosphate > C17H21N4O9P > 456.3438 > 456.1046 > [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate > InChI=1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/f/h20,27-28H > CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O > CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O $$$$ SDF file of DB03248 2-(Phosphonooxy)Butanoic Acid 11 10 0 0 0 0 999 V2000 -0.8947 1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3355 -0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 -0.1639 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 0.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 -0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03248 > 2-(Phosphonooxy)Butanoic Acid > C4H9O6P > 184.0844 > 184.0137 > 2-phosphonooxybutanoic acid > InChI=1/C4H9O6P/c1-2-3(4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/f/h5,7-8H > CCC(C(=O)O)OP(=O)(O)O > CCC(C(=O)O)OP(=O)(O)O $$$$ SDF file of DB03249 2'-O-Methyl-3'-Methyl-3'-Deoxy-Arabinofuranosyl-Thymine-5'-Phosphate 23 24 0 0 0 0 999 V2000 -0.8955 -1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 -1.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 -0.7613 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9510 -0.5063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6184 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 0.3187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6184 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 0.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 0.9529 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 1.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 0.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 1.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 0.5736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 -0.0938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1435 -0.0938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 1.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 -0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6185 -0.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 -0.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 -1.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > DB03249 > 2'-O-Methyl-3'-Methyl-3'-Deoxy-Arabinofuranosyl-Thymine-5'-Phosphate > {[4-methoxy-3-methyl-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid $$$$ SDF file of DB03250 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Benzothiazole 21 23 0 0 0 0 999 V2000 3.6392 -0.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 -0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 0.6727 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -0.6622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 -0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -0.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 0.0053 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0113 0.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 0.7197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2488 1.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 0.0053 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0738 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -0.7092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2488 -1.4237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -0.7092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5988 -1.4237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB03250 > 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Benzothiazole > C13H15NO5S > 297.3269 > 297.0671 > (2R,3R,4S,5S,6R)-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C13H15NO5S/c15-5-7-9(16)10(17)11(18)12(19-7)13-14-6-3-1-2-4-8(6)20-13/h1-4,7,9-12,15-18H,5H2/t7-,9-,10+,11-,12-/m1/s1 > C1=CC=C2C(=C1)N=C(S2)C3C(C(C(C(O3)CO)O)O)O > C1=CC=C2C(=C1)N=C(S2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O $$$$ SDF file of DB03251 RWJ-51084 27 29 0 0 0 0 999 V2000 -1.6393 2.5403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 1.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 1.8259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 1.1114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 1.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 -0.3175 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6607 -0.3175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 1.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 0.3969 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3832 -0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -0.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3832 1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 -1.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 -0.3646 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3858 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3858 -1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 -1.6995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 4 0 0 0 0 19 27 4 0 0 0 0 M END > DB03251 > RWJ-51084 > C19H25N5O2S > 387.4991 > 387.1729 > N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide > InChI=1/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t14-/m0/s1/f/h23H,20-21H2 > C1CCC(C1)C(=O)NC(CCCN=C(N)N)C(=O)C2=NC3=CC=CC=C3S2 > C1CCC(C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C2=NC3=CC=CC=C3S2 $$$$ SDF file of DB03252 D-Lysine 10 9 0 0 0 0 999 V2000 2.7940 -0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -0.1409 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8680 -0.9632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 0.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 1.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 -0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB03252 > D-Lysine > C6H14N2O2 > 146.1876 > 146.1055 > (2R)-2,6-diaminohexanoic acid > InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1/f/h9H > C(CCN)CC(C(=O)O)N > C(CCN)C[C@H](C(=O)O)N $$$$ SDF file of DB03253 (2s)-Pyrrolidin-2-Ylmethylamine 7 7 0 0 0 0 999 V2000 -1.5668 -0.0754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 0.1672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0657 -0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 0.6259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 M END > DB03253 > (2s)-Pyrrolidin-2-Ylmethylamine > C5H12N2 > 100.1622 > 100.1 > [(2S)-pyrrolidin-2-yl]methanamine > InChI=1/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1 > C1CC(NC1)CN > C1C[C@H](NC1)CN $$$$ SDF file of DB03254 4-Phenyl-1h-Imidazole 11 12 0 0 0 0 999 V2000 1.0659 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 1 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 M END > DB03254 > 4-Phenyl-1h-Imidazole > C9H8N2 > 144.1732 > 144.0687 > 4-phenyl-3H-imidazole > InChI=1/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)/f/h11H > C1=CC=C(C=C1)C2=CN=CN2 > C1=CC=C(C=C1)C2=CN=CN2 $$$$ SDF file of DB03255 Phenol 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 M END > DB03255 > Phenol > C6H6O > 94.1112 > 94.0419 > phenol > InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H > C1=CC=C(C=C1)O > C1=CC=C(C=C1)O $$$$ SDF file of DB03256 5-Formyl-5,6,7,8-Tetrahydrofolate 34 36 0 0 0 0 999 V2000 5.4216 -2.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -1.2618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -0.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -2.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -1.2618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1347 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 -1.2618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 -0.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 1.2132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 1.6257 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1521 2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 2.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 3.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 4.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 4.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 0.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 1.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -0.8493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 0.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -2.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 10 31 1 0 0 0 0 6 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 7 34 1 0 0 0 0 2 34 1 0 0 0 0 M END > DB03256 > 5-Formyl-5,6,7,8-Tetrahydrofolate > C20H23N7O7 > 473.4393 > 473.1659 > 2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid > InChI=1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/f/h23-25,29,33H,21H2 > C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O > C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O $$$$ SDF file of DB03257 5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid 21 21 0 0 0 0 999 V2000 1.0698 -2.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 -1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 -1.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -0.3815 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5987 -0.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 0.7623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7236 0.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 0.2415 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5237 0.1702 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8729 -0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 0.8463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2911 1.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 1.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 2.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 1.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > DB03257 > 5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid > C14H23NO6 > 301.3355 > 301.1525 > (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-methoxycarbonyloxolane-2-carboxylic acid > InChI=1/C14H23NO6/c1-7(2)5-10(15-8(3)16)12-9(14(19)20-4)6-11(21-12)13(17)18/h7,9-12H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t9-,10+,11-,12-/m1/s1/f/h15,17H > CC(C)CC(C1C(CC(O1)C(=O)O)C(=O)OC)NC(=O)C > CC(C)C[C@@H]([C@H]1[C@@H](C[C@@H](O1)C(=O)O)C(=O)OC)NC(=O)C $$$$ SDF file of DB03258 2'-Deoxycytidine-5'-Triphosphate 28 29 0 0 0 0 999 V2000 -1.3421 -5.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 -4.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 -4.0522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 -3.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 -3.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 -2.6544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -2.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6392 -3.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 -1.8698 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4623 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 -0.7899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1297 -0.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 -0.5349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5773 0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 0.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 1.6474 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.0648 1.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 1.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 2.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 3.0451 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.5962 3.5972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 2.4931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 3.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 3.4867 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 4.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 2.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 3.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 -1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 13 28 1 0 0 0 0 9 28 1 0 0 0 0 M END > DB03258 > 2'-Deoxycytidine-5'-Triphosphate > C9H16N3O13P3 > 467.1569 > 466.9896 > [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate > InChI=1/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h15-16,18,20H,10H2 > C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O $$$$ SDF file of DB03259 2',6'-Dichloro-Biphenyl-2,6-Diol 16 17 0 0 0 0 999 V2000 1.0717 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 9 15 4 0 0 0 0 15 16 1 0 0 0 0 M END > DB03259 > 2',6'-Dichloro-Biphenyl-2,6-Diol > C12H8Cl2O2 > 255.0967 > 253.9901 > 3-(2,6-dichlorophenyl)benzene-1,2-diol > InChI=1/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H > C1=CC(=C(C(=C1)O)O)C2=C(C=CC=C2Cl)Cl > C1=CC(=C(C(=C1)O)O)C2=C(C=CC=C2Cl)Cl $$$$ SDF file of DB03260 1,6-Diaminohexane 8 7 0 0 0 0 999 V2000 2.5006 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > DB03260 > 1,6-Diaminohexane > C6H16N2 > 116.2046 > 116.1313 > hexane-1,6-diamine > InChI=1/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 > C(CCCN)CCN > C(CCCN)CCN $$$$ SDF file of DB03261 Sti-571 37 41 0 0 0 0 999 V2000 -3.6882 -5.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 -4.7828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 -4.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 -3.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 -3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4027 -3.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4027 -4.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 -2.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 -1.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 -2.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 -1.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 -1.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 -0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 -1.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 -0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 0.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 -1.0703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 -0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -1.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 -0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 1.4047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 1.4047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 2.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 3.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 2.6422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 3.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 4.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 5.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 5.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 5.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 4.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 29 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 23 37 4 0 0 0 0 18 37 4 0 0 0 0 M END > DB03261 > Sti-571 > C29H31N7O > 493.6027 > 493.259 > 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide > InChI=1/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/f/h32,34H > CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 > CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 $$$$ SDF file of DB03262 Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] 29 32 0 0 0 0 999 V2000 3.1329 0.9840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 0.1590 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 -0.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 0.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 0.8264 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 -0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 -1.4910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 -1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 -2.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 -3.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -2.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 0.5715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 0.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 0.9840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 1.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 1.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 -0.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 19 25 4 0 0 0 0 18 26 1 0 0 0 0 7 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 8 29 4 0 0 0 0 5 29 4 0 0 0 0 M END > DB03262 > Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] > C17H19N3O6S3 > 457.5443 > 457.0436 > 2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxothieno[4,5-e]thiazine-6-sulfonamide > InChI=1/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)/f/h18H2 > C1COCCN1CC2=CC3=C(SC(=C3)S(=O)(=O)N)S(=O)(=O)N2C4=CC(=CC=C4)O > C1COCCN1CC2=CC3=C(SC(=C3)S(=O)(=O)N)S(=O)(=O)N2C4=CC(=CC=C4)O $$$$ SDF file of DB03263 Thiocellobiose 23 24 0 0 0 0 999 V2000 -0.6213 -1.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 -0.7353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6213 -0.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 0.5022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0932 0.9147 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 0.5022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8077 -0.3228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0932 -0.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -1.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 -0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -0.3228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9511 -0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 0.5022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9511 0.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 0.9147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5221 1.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 0.9147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3358 1.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 0.5022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7647 0.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 -0.3228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7647 -0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB03263 > Thiocellobiose > C12H22O10S > 358.3621 > 358.0934 > (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyloxane-3,4,5-triol > InChI=1/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 > C(C1C(C(C(C(O1)SC2C(OC(C(C2O)O)O)CO)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O $$$$ SDF file of DB03264 Dodecyl-Coa 61 63 0 0 0 0 999 V2000 -6.3350 -12.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5814 -11.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4951 -11.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7415 -10.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 -9.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9015 -9.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 -8.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 -8.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9754 -7.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2217 -7.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 -6.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -6.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -6.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 -5.3282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 -4.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4557 -4.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -3.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 -3.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 -2.5312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 -2.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 -1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 -1.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 -0.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 -0.3684 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4852 -0.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 0.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 1.6081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 2.4286 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.6506 2.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 2.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 3.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 3.7340 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.7338 4.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 3.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 4.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 4.3682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1604 5.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 5.4482 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1092 4.7807 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9342 4.7807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 4.1133 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1208 3.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 3.1572 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 3.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 2.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 6.2328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 6.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 7.5677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 7.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 7.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 8.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 7.3127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 6.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 6.0752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 6.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 41 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 2 0 0 0 0 43 52 1 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 1 0 0 0 0 56 58 4 0 0 0 0 58 59 4 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 52 61 4 0 0 0 0 55 61 4 0 0 0 0 M END > DB03264 > Dodecyl-Coa > C33H58N7O17P3S > 949.8366 > 949.2823 > S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] dodecanethioate > InChI=1/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1/f/h35-36,46-47,49,51H,34H2 > CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O > CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O $$$$ SDF file of DB03265 Inositol-(1,3,4,5)-Tetrakisphosphate 28 28 0 0 0 0 999 V2000 0.2041 -1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -1.0902 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9186 -0.6777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6331 -1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -1.9152 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 -1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 -1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -2.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 0.1473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6331 0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 0.5598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2041 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 1.7973 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 2.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 1.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 0.1473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2248 0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 1.3848 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -0.6777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2248 -1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -0.6777 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 -1.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 0.0368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 -0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 17 23 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 M END > DB03265 > Inositol-(1,3,4,5)-Tetrakisphosphate > C6H16O18P4 > 500.0755 > 499.9287 > [(2S,3S,5S,6R)-3,5-dihydroxy-2,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate > InChI=1/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3?,4-,5+,6?/m0/s1/f/h9-10,12-13,15-16,18-19H > C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O > [C@@H]1(C([C@@H]([C@H](C([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O $$$$ SDF file of DB03266 Pentanedial 7 6 0 0 0 0 999 V2000 2.1434 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > DB03266 > Pentanedial > C5H8O2 > 100.1158 > 100.0524 > pentanedial > InChI=1/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2 > C(CC=O)CC=O > C(CC=O)CC=O $$$$ SDF file of DB03267 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine 29 31 0 0 0 0 999 V2000 -0.0227 -3.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -3.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -2.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -2.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 -1.3716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -0.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 -1.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -0.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 0.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5496 -0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 0.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 0.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 1.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 0.1209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4028 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4028 0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 1.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6403 1.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 2.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6403 3.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 3.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 3.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6403 0.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -1.2140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -0.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 21 26 4 0 0 0 0 26 27 4 0 0 0 0 18 27 4 0 0 0 0 16 28 4 0 0 0 0 28 29 4 0 0 0 0 5 29 1 0 0 0 0 14 29 4 0 0 0 0 M END > DB03267 > 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine > C21H25N5O3 > 395.4549 > 395.1957 > N-[4-[(3-butyl-2,6-dioxo-1-prop-2-enyl-7H-purin-8-yl)methyl]phenyl]acetamide > InChI=1/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24)/f/h22-23H > CCCCN1C2=C(C(=O)N(C1=O)CC=C)NC(=N2)CC3=CC=C(C=C3)NC(=O)C > CCCCN1C2=C(C(=O)N(C1=O)CC=C)NC(=N2)CC3=CC=C(C=C3)NC(=O)C $$$$ SDF file of DB03268 RU82197 41 44 0 0 0 0 999 V2000 -0.6941 3.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 2.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 3.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 2.0495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 1.6370 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7106 2.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 2.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 3.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 4.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 4.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 5.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 5.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 5.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 4.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 4.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 5.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 3.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 0.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 0.3995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -0.4255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0249 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2085 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 -1.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 -2.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 -3.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 -3.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -4.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -3.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 -2.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 -4.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 -5.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 -6.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 -6.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 -5.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 -5.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 -0.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 10 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 14 17 4 0 0 0 0 7 17 4 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 31 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 34 39 4 0 0 0 0 26 40 1 0 0 0 0 21 40 1 0 0 0 0 40 41 2 0 0 0 0 M END > DB03268 > RU82197 > C32H33N3O6 > 555.6209 > 555.2369 > 4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formylbenzoic acid > InChI=1/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29-/m0/s1/f/h33-34,40H > CC(=O)NC(CC1=CC(=C(C=C1)C(=O)O)C=O)C(=O)NC2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 > CC(=O)N[C@@H](CC1=CC(=C(C=C1)C(=O)O)C=O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 $$$$ SDF file of DB03269 4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5,6-Enyl)Amino)Fructose 22 23 0 0 0 0 999 V2000 1.5913 -1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -0.9563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3058 -0.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 0.2812 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0203 0.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 0.6937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5913 1.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 0.2812 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1624 0.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 -0.5438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1624 -0.9563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 -0.5438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5521 0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 1.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 1.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 0.2813 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6955 0.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -0.5437 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6955 -0.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 -0.9562 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2666 -1.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > DB03269 > 4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5,6-Enyl)Amino)Fructose > C13H23NO8 > 321.3236 > 321.1424 > (2R,3R,4S,5S)-6-methyl-5-[[(1S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]oxane-2,3,4-triol > InChI=1/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4u,6-,7+,8?,9-,10-,11-,12+,13+/m0/s1 > CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)CO > CC1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)N[C@H]2C=C(C([C@@H]([C@H]2O)O)O)CO $$$$ SDF file of DB03270 2,6-Difluorobenzenesulfonamide 12 12 0 0 0 0 999 V2000 0.8250 -0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0687 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 11 12 1 0 0 0 0 M END > DB03270 > 2,6-Difluorobenzenesulfonamide > C6H5F2NO2S > 193.1712 > 193.0009 > 2,6-difluorobenzenesulfonamide > InChI=1/C6H5F2NO2S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H2,9,10,11)/f/h9H2 > C1=CC(=C(C(=C1)F)S(=O)(=O)N)F > C1=CC(=C(C(=C1)F)S(=O)(=O)N)F $$$$ SDF file of DB03271 7,8-Dihydro-L-Biopterin 17 18 0 0 0 0 999 V2000 0.9246 1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 1.1890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3536 1.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 0.3640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3536 -0.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 0.3640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -0.0485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 1.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > DB03271 > 7,8-Dihydro-L-Biopterin > C9H13N5O3 > 239.2312 > 239.1018 > 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one > InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1/f/h11,13H,10H2 > CC(C(C1=NC2=C(NC1)NC(=NC2=O)N)O)O > C[C@@H]([C@@H](C1=NC2=C(NC1)NC(=NC2=O)N)O)O $$$$ SDF file of DB03272 4-Bromo-3-(5'-Carboxy-4'-Chloro-2'-Fluorophenyl)-1-Methyl-5-Trifluoromethyl-Pyrazol 22 23 0 0 0 0 999 V2000 -1.2971 -2.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -1.3264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 -1.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 -0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 0.7931 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 -0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 -1.4840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 0.1660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1771 -0.6590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 0.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 0.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 -0.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 1.6932 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 1.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 1.3945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 14 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 12 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > DB03272 > 4-Bromo-3-(5'-Carboxy-4'-Chloro-2'-Fluorophenyl)-1-Methyl-5-Trifluoromethyl-Pyrazol > C12H6BrClF4N2O2 > 401.5389 > 399.9237 > 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid > InChI=1/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)/f/h21H > CN1C(=C(C(=N1)C2=CC(=C(C=C2F)Cl)C(=O)O)Br)C(F)(F)F > CN1C(=C(C(=N1)C2=CC(=C(C=C2F)Cl)C(=O)O)Br)C(F)(F)F $$$$ SDF file of DB03273 3'-Oxo-Adenosine 19 21 0 0 0 0 999 V2000 1.2337 -2.7290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -1.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -1.4915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -0.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -0.4116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 -1.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -1.7464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 0.3731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0354 1.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 1.7079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2654 2.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 2.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 1.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 1.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 0.6280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9724 0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB03273 > 3'-Oxo-Adenosine > C10H11N5O4 > 265.2254 > 265.0811 > (2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-one > InChI=1/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,7,10,16,18H,1H2,(H2,11,12,13)/t4-,7-,10-/m1/s1/f/h11H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(=O)C(O3)CO)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H](C(=O)[C@H](O3)CO)O $$$$ SDF file of DB03274 2'-5'dideoxyuridine 15 16 0 0 0 0 999 V2000 -1.3418 -2.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 -1.4173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3022 -1.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -0.3373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0869 -0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -0.7498 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3968 -0.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3652 0.1476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 1.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 1.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9464 1.4530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 1.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > DB03274 > 2'-5'dideoxyuridine > C9H12N2O4 > 212.2026 > 212.0797 > 1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione > InChI=1/C9H12N2O4/c1-5-6(12)4-8(15-5)11-3-2-7(13)10-9(11)14/h2-3,5-6,8,12H,4H2,1H3,(H,10,13,14)/t5-,6+,8-/m1/s1/f/h10H > CC1C(CC(O1)N2C=CC(=O)NC2=O)O > C[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O)O $$$$ SDF file of DB03275 2-Amino-3-Mercapto-Propionamide 7 6 0 0 0 0 999 V2000 0.1021 1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.1768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB03275 > 2-Amino-3-Mercapto-Propionamide > 2-amino-3-sulfanylpropanamide $$$$ SDF file of DB03276 4-[(10s,14s,18s)-18-(2-Amino-2-Oxoethyl)-14-(1-Naphthylmethyl)-8,17,20-Trioxo-7,16,19-Triazaspiro[5.14]Icos-11-En-10-Yl]Benzylphosphonic Acid 94 98 0 1 0 0 0 0 0999 V2000 2.8660 -4.7919 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2065 1.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1712 4.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -5.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 2.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8137 1.4669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8442 5.3130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 2.9329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3654 -0.2061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3960 3.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0725 0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6242 -1.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5901 -1.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 4.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8490 -2.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2973 -0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8149 -2.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1012 -3.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2632 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5220 -1.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1000 -3.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3630 -4.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3691 -4.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -1.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 3.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 3.4698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9017 -0.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9579 3.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7516 3.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6344 0.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4281 -0.0069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9094 0.6635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6816 0.7188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5702 -1.7897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0066 -1.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2521 1.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1368 -0.1249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4431 5.1525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6838 5.9119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -2.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7016 -0.5441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1209 -2.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7007 -3.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9229 -4.5668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -4.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -5.6579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.9119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 45 1 0 0 0 0 2 19 2 0 0 0 0 3 20 2 0 0 0 0 4 26 2 0 0 0 0 5 34 2 0 0 0 0 6 93 1 0 0 0 0 7 94 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 9 60 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 10 61 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 76 1 0 0 0 0 12 34 1 0 0 0 0 12 83 1 0 0 0 0 12 84 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 18 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 1 0 0 0 21 26 1 0 0 0 0 21 62 1 0 0 0 0 22 23 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 6 0 0 0 23 65 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 6 0 0 0 24 66 1 0 0 0 0 25 34 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 32 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 33 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 32 2 0 0 0 0 30 75 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 77 1 0 0 0 0 33 37 1 0 0 0 0 33 38 2 0 0 0 0 35 39 1 0 0 0 0 35 78 1 0 0 0 0 36 40 2 0 0 0 0 36 79 1 0 0 0 0 37 42 1 0 0 0 0 37 43 2 0 0 0 0 38 44 1 0 0 0 0 38 80 1 0 0 0 0 39 41 2 0 0 0 0 39 81 1 0 0 0 0 40 41 1 0 0 0 0 40 82 1 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 42 47 2 0 0 0 0 43 48 1 0 0 0 0 43 85 1 0 0 0 0 44 46 2 0 0 0 0 44 86 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 46 87 1 0 0 0 0 47 49 1 0 0 0 0 47 90 1 0 0 0 0 48 49 2 0 0 0 0 48 91 1 0 0 0 0 49 92 1 0 0 0 0 M END > DB03276 > 4-[(10s,14s,18s)-18-(2-Amino-2-Oxoethyl)-14-(1-Naphthylmethyl)-8,17,20-Trioxo-7,16,19-Triazaspiro[5.14]Icos-11-En-10-Yl]Benzylphosphonic Acid > C37H45N4O7P > 688.7496 > 688.3026 > [4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]methylphosphonic acid > InChI=1/C37H45N4O7P/c38-33(42)22-32-35(44)39-23-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)24-49(46,47)48)21-34(43)41-37(36(45)40-32)18-4-1-5-19-37/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,38,42)(H,39,44)(H,40,45)(H,41,43)(H2,46,47,48)/b11-6+/t26-,29-,32-/m0/s1/f/h39-41,46-47H,38H2 > C1CCC2(CC1)C(=O)NC(C(=O)NCC(CC=CC(CC(=O)N2)C3=CC=C(C=C3)CP(=O)(O)O)CC4=CC=CC5=CC=CC=C54)CC(=O)N > C1CCC2(CC1)C(=O)N[C@H](C(=O)NC[C@@H](C\C=C\[C@@H](CC(=O)N2)C3=CC=C(C=C3)CP(=O)(O)O)CC4=CC=CC5=CC=CC=C54)CC(=O)N $$$$ SDF file of DB03277 Amylotriose 34 36 0 0 0 0 999 V2000 -1.6269 -1.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 -0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 0.0033 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6269 0.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 1.2408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9125 1.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 1.2408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1980 0.4158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9125 0.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 0.0033 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5165 -0.8217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 0.4158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2309 1.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 1.6533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5165 2.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 2.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 0.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 -0.8217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2309 -1.2342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8184 -0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -2.0592 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5165 -2.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 -2.4717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9454 -3.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 -2.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 -1.2342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3743 -0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 -1.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 1.6533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3414 2.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 1.2408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7704 1.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 0.4158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7704 0.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 5 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 3 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > DB03277 > Amylotriose > C18H32O16 > 504.4371 > 504.169 > (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 > C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O $$$$ SDF file of DB03278 D-Treitol 8 7 0 0 0 0 999 V2000 1.7980 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4732 0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4732 -0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > DB03278 > D-Treitol > C4H10O4 > 122.1198 > 122.0579 > (2S,3S)-butane-1,2,3,4-tetrol > InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1 > C(C(C(CO)O)O)O > C([C@@H]([C@H](CO)O)O)O $$$$ SDF file of DB03279 Dodecyl-Alpha-D-Maltoside 35 36 0 0 0 0 999 V2000 2.8783 -8.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 -7.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 -6.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4494 -5.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4494 -4.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -4.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 -3.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 -2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 -0.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 0.2475 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6941 0.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 1.4850 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0204 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 1.8975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4085 2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 3.1350 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0204 2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 3.1350 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4494 2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4494 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 3.9600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4494 4.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 4.3725 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0204 5.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 3.9600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4085 4.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 1.4850 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8375 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 0.6600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8375 0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 19 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 14 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > DB03279 > Dodecyl-Alpha-D-Maltoside > C24H46O11 > 510.6154 > 510.304 > (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23+,24-/m1/s1 > CCCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O > CCCCCCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O $$$$ SDF file of DB03280 P1-(5'-Adenosyl)P5-(5'-Thymidyl)Pentaphosphate 55 59 0 0 0 0 999 V2000 0.0315 -5.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 -4.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 -3.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 -3.4105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 -2.6211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2770 -2.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 -1.6506 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5770 -2.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 -1.2966 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5500 -0.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 0.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 0.8100 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.3819 0.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 1.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 1.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 2.5506 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.0054 3.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 1.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 3.0810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 3.4616 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.6461 4.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 2.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 3.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 2.5565 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.6497 2.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 2.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 1.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 0.8392 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.5294 0.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 1.3569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 0.2558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 -1.0312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7451 -0.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 0.0489 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9965 -0.6233 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8023 -0.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 -1.3062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3160 -1.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 0.7886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 2.1320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 1.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 2.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 3.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 1.9668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 0.7199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 -1.9128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -3.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 -3.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 -4.4326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 -4.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 -5.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 35 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 1 0 0 0 0 44 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 40 49 4 0 0 0 0 43 49 4 0 0 0 0 9 50 1 0 0 0 0 5 50 1 0 0 0 0 4 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 2 54 1 0 0 0 0 54 55 2 0 0 0 0 M END > DB03280 > P1-(5'-Adenosyl)P5-(5'-Thymidyl)Pentaphosphate > C20H30N7O23P5 > 891.3541 > 891.0081 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate > InChI=1/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12+,14+,15+,19+/m0/s1/f/h25,33,35,37,39,41H,21H2 > CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O > CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O $$$$ SDF file of DB03281 2'-Deoxymaltose 22 23 0 0 0 0 999 V2000 -0.5846 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.8625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5846 -0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -0.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 -0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 -0.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9878 -0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 0.7875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5588 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 2.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 0.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7280 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -0.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7280 -0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > DB03281 > 2'-Deoxymaltose > C12H22O10 > 326.2971 > 326.1213 > (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C12H22O10/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14/h4-19H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11+,12-/m1/s1 > C1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O > C1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O $$$$ SDF file of DB03283 beta-L-fucose 11 11 0 0 0 0 999 V2000 0.1299 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5588 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 -0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB03283 > beta-L-fucose > C6H12O5 > 164.1565 > 164.0685 > (2S,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol > InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1 > CC1C(C(C(C(O1)O)O)O)O > C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O $$$$ SDF file of DB03284 2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid 11 11 0 0 0 0 999 V2000 0.1299 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -1.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.7125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03284 > 2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid > C6H8O5 > 160.1247 > 160.0372 > (4S,5S)-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid > InChI=1/C6H8O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1,3-4,7-8H,2H2,(H,9,10)/t3-,4-/m0/s1/f/h9H > C1C(C(C=C(O1)C(=O)O)O)O > C1[C@@H]([C@H](C=C(O1)C(=O)O)O)O $$$$ SDF file of DB03285 2',4,4'-Trihydroxychalcone 19 20 0 0 0 0 999 V2000 -0.9777 -3.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -2.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -2.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -2.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 1.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 2.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 2.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 2.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 12 18 4 0 0 0 0 18 19 1 0 0 0 0 M END > DB03285 > 2',4,4'-Trihydroxychalcone > C15H12O4 > 256.2534 > 256.0736 > (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one > InChI=1/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ > C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O > C1=CC(=CC=C1\C=C\C(=O)C2=C(C=C(C=C2)O)O)O $$$$ SDF file of DB03286 C-(1-Azido-Alpha-D-Glucopyranosyl) Formamide 17 17 0 0 0 0 999 V2000 -0.2957 -1.6493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -1.0441 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0695 -1.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -0.2559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7357 0.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 0.9816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4501 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 0.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 1.3941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0212 2.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 0.9816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4078 1.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 0.1566 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4078 -0.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 -1.0441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -1.7423 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1016 -2.4405 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > DB03286 > C-(1-Azido-Alpha-D-Glucopyranosyl) Formamide > C7H12N4O6 > 248.1934 > 248.0757 > (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide > InChI=1/C7H12N4O6/c8-6(16)7(10-11-9)5(15)4(14)3(13)2(1-12)17-7/h2-5,12-15H,1H2,(H2,8,16)/t2-,3-,4+,5-,7+/m1/s1/f/h8H2 > C(C1C(C(C(C(O1)(C(=O)N)N=[N+]=[N-])O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@](O1)(C(=O)N)N=[N+]=[N-])O)O)O)O $$$$ SDF file of DB03287 4-(2-Amino-Ethoxy)-2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-but-3-Enoic Acid 26 26 0 0 0 0 999 V2000 1.2091 -3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 -2.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 1.0154 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 1.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.2221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9343 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 2.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 2.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 3.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 3.9029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -2.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 12 25 4 0 0 0 0 2 25 4 0 0 0 0 25 26 1 0 0 0 0 M END > DB03287 > 4-(2-Amino-Ethoxy)-2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-but-3-Enoic Acid > C14H22N3O8P > 391.3135 > 391.1145 > (E)-4-(2-aminoethoxy)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]but-3-enoic acid > InChI=1/C14H22N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,12,17-18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/f/h19,21-22H > CC1=NC=C(C(=C1O)CNC(C=COCCN)C(=O)O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CNC(\C=C\OCCN)C(=O)O)COP(=O)(O)O $$$$ SDF file of DB03288 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide 47 49 0 0 0 0 0 0 0999 V2000 2.0000 0.3933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 1.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 2.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.3387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.5273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 2.1981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2212 -2.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6224 -1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9643 -2.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8303 -2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0088 -1.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8567 -2.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6842 -1.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6224 -0.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2390 -1.2444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3287 -3.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5036 -3.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4200 -2.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0825 -2.8538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0453 0.7394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7356 1.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2105 0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5202 -0.0833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5202 1.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2105 0.7394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -0.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7479 1.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -0.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 2.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.0133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 14 2 0 0 0 0 3 15 1 0 0 0 0 3 42 1 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 M END > DB03288 > 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide > C18H22ClN3O3 > 363.8386 > 363.135 > 5-chloro-N-[2-(cyclopentyl-(2-hydroxyethyl)amino)-2-oxoethyl]-1H-indole-2-carboxamide > InChI=1/C18H22ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,21,23H,1-4,7-8,11H2,(H,20,25)/f/h20H > C1CCC(C1)N(CCO)C(=O)CNC(=O)C2=CC3=C(N2)C=CC(=C3)Cl > C1CCC(C1)N(CCO)C(=O)CNC(=O)C2=CC3=C(N2)C=CC(=C3)Cl $$$$ SDF file of DB03290 L-Naphthyl-1-Acetamido Boronic Acid Alanine 26 27 0 0 0 0 999 V2000 1.0048 1.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 1.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 0.2740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -0.1385 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0116 0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 2.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 2.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 2.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -0.9635 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 1.5279 -0.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 -0.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -1.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 -2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 -3.0260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7029 -3.4385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 -3.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 -3.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 -4.2635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 7 16 4 0 0 0 0 11 16 4 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 1 17 -1 M END > DB03290 > L-Naphthyl-1-Acetamido Boronic Acid Alanine > (2-amino-2-carboxyethoxy)[1-acetamido-2-(naphthalen-1-yl)ethyl]dihydroxyboranuide $$$$ SDF file of DB03291 4-Deoxy-4-Amino-Beta-D-Glucose 12 12 0 0 0 0 999 V2000 0.0595 -1.5469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB03291 > 4-Deoxy-4-Amino-Beta-D-Glucose > C6H13NO5 > 179.1711 > 179.0794 > (2R,3R,4S,5S,6S)-5-amino-6-(hydroxymethyl)oxane-2,3,4-triol > InChI=1/C6H13NO5/c7-3-2(1-8)12-6(11)5(10)4(3)9/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1 > C(C1C(C(C(C(O1)O)O)O)N)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)N)O $$$$ SDF file of DB03292 D-2-Amino-3-Phosphono-Propionic Acid 10 9 0 0 0 0 999 V2000 0.3218 0.9507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 0.1311 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2460 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 -0.0328 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -0.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -1.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB03292 > D-2-Amino-3-Phosphono-Propionic Acid > C3H8NO5P > 169.0731 > 169.014 > (2S)-2-amino-3-phosphonopropanoic acid > InChI=1/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1/f/h5,7-8H > C(C(C(=O)O)N)P(=O)(O)O > C([C@H](C(=O)O)N)P(=O)(O)O $$$$ SDF file of DB03293 9-Methyl Uric Acid 13 14 0 0 0 0 999 V2000 1.1297 -1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -0.6192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 0.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 0.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 0.7157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 -0.7768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3388 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 -0.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3388 0.4607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 1.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > DB03293 > 9-Methyl Uric Acid > C6H6N4O3 > 182.1368 > 182.044 > 9-methyl-3,7-dihydropurine-2,6,8-trione > InChI=1/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)/f/h7-9H > CN1C2=C(C(=O)NC(=O)N2)NC1=O > CN1C2=C(C(=O)NC(=O)N2)NC1=O $$$$ SDF file of DB03294 1-Methyl-3-Oxo-1,3-Dihydro-Benzo[C]Isothiazole-5-Sulfonic Acid Amide 15 16 0 0 0 0 999 V2000 1.6167 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.9149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8467 -0.2475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 1.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 0.5775 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 -0.1370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 1.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 1 0 0 0 0 6 11 4 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 M END > DB03294 > 1-Methyl-3-Oxo-1,3-Dihydro-Benzo[C]Isothiazole-5-Sulfonic Acid Amide > C8H8N2O3S2 > 244.2907 > 243.9976 > 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide > InChI=1/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)/f/h9H2 > CN1C2=C(C=C(C=C2)S(=O)(=O)N)C(=O)S1 > CN1C2=C(C=C(C=C2)S(=O)(=O)N)C(=O)S1 $$$$ SDF file of DB03295 Glutathionylspermidine 29 28 0 0 0 0 999 V2000 8.3265 -0.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6009 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 -0.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1725 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 -0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7441 -0.4577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 -0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8873 -0.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 0.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 0.8775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 -0.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 0.0921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 -0.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 -1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 0.1314 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6497 0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3525 1.3880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 -0.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1007 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 0.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8263 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5291 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2547 -0.1828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.2773 -1.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9575 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9349 1.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6831 -0.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M END > DB03295 > Glutathionylspermidine > C17H34N6O5S > 434.5541 > 434.2311 > (2S)-2-amino-5-[[(2R)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1/f/h21-23,27H > C(CCNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CN > C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN $$$$ SDF file of DB03296 Lactose Sialic Acid 43 45 0 0 0 0 999 V2000 -1.2980 -3.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 -4.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -5.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -3.7270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -2.9352 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2046 -2.4808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9697 -2.8053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 -1.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -1.2638 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5655 -0.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 0.3783 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9058 0.3050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4834 -0.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 0.9591 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1113 0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 -0.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 1.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 1.8029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0857 2.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 2.9910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4245 2.8203 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0145 2.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 3.4476 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7610 3.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 4.2142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2796 4.8053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 4.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 3.7750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4586 3.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 4.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 1.1517 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0801 1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 -1.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 -2.5559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0069 -2.8222 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3461 -3.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 -2.3386 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5007 -1.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2884 -2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 -2.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 -0.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 -1.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 18 31 1 0 0 0 0 11 31 1 0 0 0 0 31 32 1 0 0 0 0 9 33 1 0 0 0 0 33 34 1 0 0 0 0 5 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 9 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 M END > DB03296 > Lactose Sialic Acid > C23H39NO19 > 633.5511 > 633.2116 > (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > InChI=1/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20-,21-,23-/m0/s1/f/h24,37H > CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)O)CO)CO)O)O > CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O $$$$ SDF file of DB03297 Benzylsulfinic Acid 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 M END > DB03297 > Benzylsulfinic Acid > C7H8O2S > 156.2022 > 156.0245 > phenylmethanesulfinic acid > InChI=1/C7H8O2S/c8-10(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9)/f/h8H > C1=CC=C(C=C1)CS(=O)O > C1=CC=C(C=C1)CS(=O)O $$$$ SDF file of DB03298 Phenylphosphate 11 11 0 0 0 0 999 V2000 0.8022 -0.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.1250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 M END > DB03298 > Phenylphosphate > C6H7O4P > 174.0911 > 174.0082 > phenyl dihydrogen phosphate > InChI=1/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/f/h7-8H > C1=CC=C(C=C1)OP(=O)(O)O > C1=CC=C(C=C1)OP(=O)(O)O $$$$ SDF file of DB03299 N-Succinyl Phenylglycine 18 18 0 0 0 0 999 V2000 2.3816 -2.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -3.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.4583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1908 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 M END > DB03299 > N-Succinyl Phenylglycine > C12H13NO5 > 251.2353 > 251.0794 > 4-[[(1R)-2-hydroxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid > InChI=1/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m1/s1/f/h13,15,17H > C1=CC=C(C=C1)C(C(=O)O)NC(=O)CCC(=O)O > C1=CC=C(C=C1)[C@H](C(=O)O)NC(=O)CCC(=O)O $$$$ SDF file of DB03300 Pterin Cytosine Dinucleotide 44 48 0 0 0 0 999 V2000 0.5136 5.7407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9985 5.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 4.3196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 3.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 2.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 3.7384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 4.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 5.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 3.0709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1983 2.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 1.8014 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8658 0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 0.5639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -0.2611 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.9763 -0.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 -0.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -1.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 -1.4986 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.8493 -2.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -0.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 -1.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -1.9111 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4210 -1.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 -1.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -1.4986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5645 -1.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2789 -1.4986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9934 -1.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 -1.4986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9934 -2.7361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2789 -3.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2789 -3.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5645 -2.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -3.1486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 -2.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -3.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -2.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -3.1486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -3.9736 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 2.2863 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3178 2.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 3.0709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7632 3.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 1 0 0 0 0 32 34 4 0 0 0 0 27 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 25 36 4 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 23 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 11 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 9 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > DB03300 > Pterin Cytosine Dinucleotide > C19H22N8O13P2S2 > 696.5013 > 696.0223 > [[(8R)-2-amino-4-oxo-6,7-disulfanylidene-5,10-dihydro-1H-pyrano[5,6-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate > InChI=1/C19H22N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,10-11,17,23,28-29H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/t5-,6-,10-,11-,17-/m1/s1/f/h24-25,32,34H,20-21H2 > C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(=S)C(=S)C4=C(O3)NC5=C(N4)C(=O)N=C(N5)N)O)O > C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C(=S)C(=S)C4=C(O3)NC5=C(N4)C(=O)N=C(N5)N)O)O $$$$ SDF file of DB03301 2-Allyl-6-Methyl-Phenol 11 11 0 0 0 0 999 V2000 0.5846 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 10 4 0 0 0 0 2 10 4 0 0 0 0 10 11 1 0 0 0 0 M END > DB03301 > 2-Allyl-6-Methyl-Phenol > C10H12O > 148.2017 > 148.0888 > 2-methyl-6-prop-2-enylphenol > InChI=1/C10H12O/c1-3-5-9-7-4-6-8(2)10(9)11/h3-4,6-7,11H,1,5H2,2H3 > CC1=C(C(=CC=C1)CC=C)O > CC1=C(C(=CC=C1)CC=C)O $$$$ SDF file of DB03302 4,5,6,7-Tetrachloro-3h-Isobenzofuran-1-One 14 15 0 0 0 0 999 V2000 1.7060 -0.9287 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 0.7213 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 0.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 1.5463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 1.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -0.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 -0.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -1.7537 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 2 13 4 0 0 0 0 13 14 1 0 0 0 0 M END > DB03302 > 4,5,6,7-Tetrachloro-3h-Isobenzofuran-1-One > C8H2Cl4O2 > 271.9123 > 269.8809 > 4,5,6,7-tetrachloro-3H-2-benzofuran-1-one > InChI=1/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2 > C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O1 > C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O1 $$$$ SDF file of DB03303 D-2-Keto-3-Deoxygluconate 12 11 0 0 0 0 999 V2000 2.6278 -0.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 -0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 0.1077 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2715 0.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 -0.2447 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3899 -1.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 -0.1272 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0342 -0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 1.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 -0.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB03303 > D-2-Keto-3-Deoxygluconate > C6H12O6 > 180.1559 > 180.0634 > (2S,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid > InChI=1/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1/f/h11H > C(C(C(CO)O)O)C(C(=O)O)O > C([C@@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O $$$$ SDF file of DB03304 7-Deaza-7-Aminomethyl-Guanine 13 14 0 0 0 0 999 V2000 1.9558 -1.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 -0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 0.9675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0342 1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 -0.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 13 4 0 0 0 0 6 13 4 0 0 0 0 M END > DB03304 > 7-Deaza-7-Aminomethyl-Guanine > C7H9N5O > 179.1793 > 179.0807 > 2-amino-5-(aminomethyl)-1,7-dihydropyrrolo[3,2-e]pyrimidin-4-one > InChI=1/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)/f/h10-11H,9H2 > C1=C(C2=C(N1)NC(=NC2=O)N)CN > C1=C(C2=C(N1)NC(=NC2=O)N)CN $$$$ SDF file of DB03305 N5-Iminoethyl-L-Ornithine 12 11 0 0 0 0 999 V2000 2.2625 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -0.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3099 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB03305 > N5-Iminoethyl-L-Ornithine > C7H15N3O2 > 173.2129 > 173.1164 > (2S)-2-amino-5-(1-aminoethylideneamino)pentanoic acid > InChI=1/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1/f/h11H,8H2/b10-5+ > CC(=NCCCC(C(=O)O)N)N > CC(=NCCC[C@@H](C(=O)O)N)N $$$$ SDF file of DB03306 RU78300 15 15 0 0 0 0 999 V2000 1.5718 -1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.1925 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 -0.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 0.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 4 0 0 0 0 3 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 M END > DB03306 > RU78300 > C8H9O6P > 232.1272 > 232.0137 > (2-formyl-6-methoxyphenyl) dihydrogen phosphate > InChI=1/C8H9O6P/c1-13-7-4-2-3-6(5-9)8(7)14-15(10,11)12/h2-5H,1H3,(H2,10,11,12)/f/h10-11H > COC1=CC=CC(=C1OP(=O)(O)O)C=O > COC1=CC=CC(=C1OP(=O)(O)O)C=O $$$$ SDF file of DB03307 4-[(6-Amino-4-Pyrimidinyl)Amino]Benzenesulfonamide 18 19 0 0 0 0 999 V2000 -2.0243 -1.3979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.0771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -0.5729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.1416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -1.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -0.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 1.0771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -0.1604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 4 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 2 18 4 0 0 0 0 M END > DB03307 > 4-[(6-Amino-4-Pyrimidinyl)Amino]Benzenesulfonamide > C10H11N5O2S > 265.2916 > 265.0633 > 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide > InChI=1/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)/f/h15H,11-12H2 > C1=CC(=CC=C1NC2=NC=NC(=C2)N)S(=O)(=O)N > C1=CC(=CC=C1NC2=NC=NC(=C2)N)S(=O)(=O)N $$$$ SDF file of DB03308 L-Leucyl-Hydroxylamine 10 9 0 0 0 0 999 V2000 -1.3575 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -0.1237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0714 -0.9487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 1.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -0.1237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 0.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB03308 > L-Leucyl-Hydroxylamine > C6H14N2O2 > 146.1876 > 146.1055 > (2S)-2-amino-N-hydroxy-4-methylpentanamide > InChI=1/C6H14N2O2/c1-4(2)3-5(7)6(9)8-10/h4-5,10H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/f/h8H > CC(C)CC(C(=O)NO)N > CC(C)C[C@@H](C(=O)NO)N $$$$ SDF file of DB03309 N-Cyclohexyltaurine 13 13 0 0 0 0 999 V2000 1.2369 -1.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -1.7452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 -2.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -2.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.0952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.7298 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1099 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 2.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 M END > DB03309 > N-Cyclohexyltaurine > C8H17NO3S > 207.2905 > 207.0929 > 2-(cyclohexylamino)ethanesulfonic acid > InChI=1/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)/f/h10H > C1CCC(CC1)NCCS(=O)(=O)O > C1CCC(CC1)NCCS(=O)(=O)O $$$$ SDF file of DB03310 Oxidized Glutathione Disulfide 40 39 0 0 0 0 999 V2000 -5.3874 -0.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3623 -0.0434 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.6357 0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 -0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2074 0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 1.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5058 -0.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 0.2604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0775 -0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 0.2170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 -0.2170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 -0.2604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5058 0.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 -0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 -1.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 -0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3623 0.0434 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3874 0.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0639 -0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -1.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7906 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 -1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -1.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -1.5190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -2.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1322 -2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 -2.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 -3.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 1.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 1.5190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 2.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 2.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 3.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0389 1.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7906 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 8 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 2 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 M END > DB03310 > Oxidized Glutathione Disulfide > C20H32N6O12S2 > 612.6311 > 612.152 > (2S)-2-amino-5-[[(2R)-3-[(2R)-2-[[(4S)-4-amino-5-hydroxy-5-oxopentanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H > C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N > C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N $$$$ SDF file of DB03311 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid [4-(Thiazol-2-Ylsulfamoyl)-Phenyl]-Amide 41 45 0 0 0 0 999 V2000 3.5386 -0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 -1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 -1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -0.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 -0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 -0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 -0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 -1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 -1.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 -1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -1.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 -2.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 -2.6413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 -3.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 -2.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 -3.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -3.3529 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 -4.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -4.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -5.2652 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 -3.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 -0.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 -0.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 0.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 0.2198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 2.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 2.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 3.5198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6513 3.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 3.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 4.3448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 4.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 4.4218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 5.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 5.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 5.5778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 3 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 14 22 4 0 0 0 0 7 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 37 41 4 0 0 0 0 M END > DB03311 > 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid [4-(Thiazol-2-Ylsulfamoyl)-Phenyl]-Amide > C26H19Br2N3O7S3 > 741.448 > 738.8752 > 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide > InChI=1/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)/f/h31H > CCC1=C(C2=C(O1)C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4)C(=O)C5=CC(=C(C(=C5)Br)O)Br > CCC1=C(C2=C(O1)C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4)C(=O)C5=CC(=C(C(=C5)Br)O)Br $$$$ SDF file of DB03312 5-Bromovinyldeoxyuridine 19 20 0 0 0 0 999 V2000 -1.1980 -2.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 -1.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -1.1590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7105 -0.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -0.0791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4951 0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -0.4916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8050 -0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 0.4059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 0.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 -0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 -0.9364 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 1.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 1.7113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 1.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > DB03312 > 5-Bromovinyldeoxyuridine > C11H13BrN2O5 > 333.1353 > 332.0008 > 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione > InChI=1/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1/f/h13H > C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)CO)O > C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)\C=C\Br)CO)O $$$$ SDF file of DB03313 Cephalosporin C 28 29 0 0 0 0 999 V2000 -3.6707 2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 3.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 2.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 1.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 0.4292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8128 0.0167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 0.4292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3100 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -1.1646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 -1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 -2.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 -2.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 -3.7115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0393 -3.9251 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4195 -4.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -4.0814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -5.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 1.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 2.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 2.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 12 24 1 0 0 0 0 8 24 1 0 0 0 0 24 25 2 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M CHG 1 20 1 M END > DB03313 > Cephalosporin C > C14H21N3O6S > 359.398 > 359.1151 > (2R)-2-[(1R)-1-[[(5R)-5-amino-6-hydroxy-6-oxohexanoyl]amino]-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid > InChI=1/C14H21N3O6S/c1-7-6-24-12(17-11(7)14(22)23)9(5-18)16-10(19)4-2-3-8(15)13(20)21/h5,8-9,12,17H,2-4,6,15H2,1H3,(H,16,19)(H,20,21)(H,22,23)/t8-,9-,12-/m1/s1/f/h16,20,22H > CC1=C(NC(SC1)C(C=O)NC(=O)CCCC(C(=O)O)N)C(=O)O > CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O $$$$ SDF file of DB03314 Fluorotryptophane 27 28 0 1 0 0 0 0 0999 V2000 2.0000 -0.1567 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 1.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 2.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 0.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.8047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 1.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6409 0.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -1.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1080 0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 -0.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3152 2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 9 5 1 1 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 16 26 1 0 0 0 0 M END > DB03314 > Fluorotryptophane > C11H11FN2O2 > 222.2156 > 222.0805 > (2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid > InChI=1/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1/f/h15H > C1=CC2=C(C=C1F)C(=CN2)CC(C(=O)O)N > C1=CC2=C(C=C1F)C(=CN2)C[C@@H](C(=O)O)N $$$$ SDF file of DB03315 Guanosine-3'-Monophosphate 24 26 0 0 0 0 999 V2000 2.8625 -0.7373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 -1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 -0.7373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 -0.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 -2.2298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -1.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 -2.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 -3.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 -1.9748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -0.1103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1644 0.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 1.2246 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0656 2.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7414 2.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 0.9697 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7726 1.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6863 2.2751 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 2.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 2.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 3.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 0.1447 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7726 -0.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 17 23 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > DB03315 > Guanosine-3'-Monophosphate > C10H14N5O8P > 363.2206 > 363.058 > [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate > InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h13,19-20H,11H2 > C1=NC2=C(N1C3C(C(C(O3)CO)OP(=O)(O)O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)NC(=NC2=O)N $$$$ SDF file of DB03316 1,4-Diethylene Dioxide 6 6 0 0 0 0 999 V2000 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 M END > DB03316 > 1,4-Diethylene Dioxide > C4H8O2 > 88.1051 > 88.0524 > 1,4-dioxane > InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 > C1COCCO1 > C1COCCO1 $$$$ SDF file of DB03317 Heme C 43 50 0 0 0 0 999 V2000 3.7208 1.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 0.9381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 0.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0504 -0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -0.5149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 -1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 -1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 -1.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -0.2385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 -0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 -1.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 0.5343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 0.2647 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 -0.5795 -1.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 -2.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 -2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -2.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0432 -3.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -3.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 -4.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 1.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 2.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 0.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 8 26 1 0 0 0 0 12 26 1 0 0 0 0 16 26 1 0 0 0 0 13 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 11 29 4 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 9 35 1 0 0 0 0 35 36 2 0 0 0 0 7 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 4 43 1 0 0 0 0 M END > DB03317 > Heme C > C34H38N4O4 > 566.6899 > 566.2893 > 3-[20-(2-carboxyethyl)-10,15-diethylidene-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid > InChI=1/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-38H,9-12H2,1-6H3,(H,39,40)(H,41,42)/b21-7+,22-8+,26-13-,29-14-,30-15-,31-16-/f/h39,41H > CC=C1C(=C2C=C3C(=CC)C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)C)CCC(=O)O)N4)CCC(=O)O)C)C)C > C\C=C\1/C(=C2\C=C/3\C(=C\C)\C(=C(N3)\C=C/4\C(=C(/C(=C/C5=C(C(=C(N5)/C=C1\N2)C)CCC(=O)O)/N4)CCC(=O)O)C)C)C $$$$ SDF file of DB03318 6-Hydro-1-Methyladenosine-5'-Monophosphate 24 26 0 0 0 0 999 V2000 2.4083 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 -2.0197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 -1.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -0.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -1.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -0.9397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 -1.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -2.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -2.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -2.4322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9794 -3.2572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -0.1551 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2897 0.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 1.1798 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5197 1.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 2.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 2.9206 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 3.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 2.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 3.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 0.9248 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2267 1.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 0.0998 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2267 -0.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > DB03318 > 6-Hydro-1-Methyladenosine-5'-Monophosphate > {[5-(6-amino-1-methyl-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid $$$$ SDF file of DB03319 (S)-Atpa, (S)-2-Amino-3-(3-Hydroxy-5-Tert-Butyl-Isoxazol-4-Yl)Propionic Acid 16 16 0 0 0 0 999 V2000 1.9169 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -1.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -1.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -0.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 0.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 1.0866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 1.6082 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2914 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 0.3335 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0472 1.1543 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8827 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 -0.8257 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5520 0.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 3 9 -1 13 1 15 -1 M END > DB03319 > (S)-Atpa, (S)-2-Amino-3-(3-Hydroxy-5-Tert-Butyl-Isoxazol-4-Yl)Propionic Acid > C10H15N2O4- > 227.2371 > 227.1032 > (2S)-2-azaniumyl-3-(5-tert-butyl-3-oxido-1,2-oxazol-4-yl)propanoate > InChI=1/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1/fC10H15N2O4/h11H/q-1 > CC(C)(C)C1=C(C(=NO1)[O-])CC(C(=O)[O-])[NH3+] > CC(C)(C)C1=C(C(=NO1)[O-])C[C@@H](C(=O)[O-])[NH3+] $$$$ SDF file of DB03320 3-Amino-Alanine 7 6 0 0 0 0 999 V2000 0.1021 1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.1768 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M CHG 1 4 1 M END > DB03320 > 3-Amino-Alanine > C6H4N2O4 > 168.107 > 168.0171 > 1,3-dinitrobenzene > InChI=1/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H > C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-] > C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-] $$$$ SDF file of DB03321 4-Amino-2-Deoxy-2,3-Dehydro-N-Neuraminic Acid 20 20 0 0 0 0 999 V2000 -0.3919 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -1.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -2.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 -1.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 -0.4895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4496 -0.0770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1640 -0.4895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 0.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -0.0770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6938 -0.4895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6938 -1.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -0.0770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4083 0.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -0.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 1.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 2.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 2.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > DB03321 > 4-Amino-2-Deoxy-2,3-Dehydro-N-Neuraminic Acid > C11H18N2O7 > 290.2698 > 290.1114 > (4S,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-5,6-dihydro-4H-pyran-2-carboxylic acid > InChI=1/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1/f/h13,18H > CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)N > CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N $$$$ SDF file of DB03322 1-(Isopropylamino)-3-(1-Naphthyloxy)-2-Propanol 19 20 0 0 0 0 999 V2000 2.6323 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 -1.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2256 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 10 19 4 0 0 0 0 14 19 4 0 0 0 0 M END > DB03322 > 1-(Isopropylamino)-3-(1-Naphthyloxy)-2-Propanol > C16H21NO2 > 259.3434 > 259.1572 > (2S)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol > InChI=1/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1 > CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O > CC(C)NC[C@@H](COC1=CC=CC2=CC=CC=C21)O $$$$ SDF file of DB03323 Maltose 23 24 0 0 0 0 999 V2000 -0.6523 -2.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -0.7891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6523 -0.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0621 0.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7766 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0621 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -0.7891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4911 -1.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9200 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 0.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4911 1.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3668 1.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7958 0.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7958 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB03323 > Maltose > C12H22O11 > 342.2965 > 342.1162 > (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol > InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 > C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O $$$$ SDF file of DB03324 Beta-Methyl-D-Galactoside 13 13 0 0 0 0 999 V2000 0.6046 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.7615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6046 -0.3490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3190 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 0.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.8885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1099 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -0.3490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB03324 > Beta-Methyl-D-Galactoside > C7H14O6 > 194.1825 > 194.079 > (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol > InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 > COC1C(C(C(C(O1)CO)O)O)O > CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB03325 Tyrosyladenylate 35 38 0 0 0 0 999 V2000 3.1356 -1.5834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 -1.9189 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2957 -2.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9632 -3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 -4.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5444 -4.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 -4.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9655 -4.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -3.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 -2.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 -1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 -1.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 -0.6135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 -0.1286 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 0.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 -0.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 0.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 0.5057 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9552 1.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 1.5856 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2248 0.9182 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0498 0.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 0.2507 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9948 -0.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 2.3702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 3.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 3.7051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7794 3.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 3.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 4.6877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2084 3.4502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2084 2.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 2.2127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7794 2.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 M END > DB03325 > Tyrosyladenylate > C19H23N7O8S > 509.493 > 509.1329 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate > InChI=1/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1/f/h25H,21H2 > C1=CC(=CC=C1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O)N)O > C1=CC(=CC=C1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O)N)O $$$$ SDF file of DB03326 deoxycytidylyl-3',5'-guanosine 38 42 0 0 0 0 999 V2000 3.8746 -3.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 -3.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -3.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -3.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -4.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 -4.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 -5.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -4.3174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -2.4529 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1766 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -1.1180 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9466 -0.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -1.3729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7604 -0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 -0.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 0.4174 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.8265 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 1.0848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 0.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 1.7228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2083 2.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 2.9423 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2003 3.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 2.2748 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3429 2.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8949 2.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 3.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 3.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 4.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 4.9531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 4.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 4.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 5.3947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -2.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 35 36 2 0 0 0 0 33 37 1 0 0 0 0 16 38 1 0 0 0 0 12 38 1 0 0 0 0 M END > DB03326 > deoxycytidylyl-3',5'-guanosine > C19H25N8O11P > 572.4226 > 572.138 > [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate > InChI=1/C19H25N8O11P/c20-10-1-2-26(19(32)23-10)11-3-7(28)8(37-11)4-35-39(33,34)36-5-9-13(29)14(30)17(38-9)27-6-22-12-15(27)24-18(21)25-16(12)31/h1-2,6-9,11,13-14,17,28-30H,3-5H2,(H,33,34)(H2,20,23,32)(H3,21,24,25,31)/t7-,8+,9+,11+,13+,14+,17+/m0/s1/f/h24,33H,20-21H2 > C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4NC(=NC5=O)N)O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4NC(=NC5=O)N)O)O)O $$$$ SDF file of DB03327 {1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid 22 22 0 0 0 0 999 V2000 0.9418 -2.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -1.5937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2273 -0.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9418 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9418 0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 0.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 2.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9418 2.1187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 0.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 0.4688 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -0.2457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 0.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 -2.0062 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 -2.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 -1.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 -2.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 M END > DB03327 > {1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid > C10H18N2O8P2 > 356.206 > 356.0538 > [(1R)-1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethyl]phosphonic acid > InChI=1/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m1/s1/f/h14-15,17-18H > CC1=NC=C(C(=C1O)CNC(C)P(=O)(O)O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CN[C@@H](C)P(=O)(O)O)COP(=O)(O)O $$$$ SDF file of DB03328 Dioxothiomolybdenum(Vi) Ion 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 M END > DB03328 > Dioxothiomolybdenum(Vi) Ion > HMoO2S- > 161.0117 > 162.8751 > dioxomolybdenum; sulfanide > InChI=1/Mo.2O.H2S/h;;;1H2/p-1/fMo.2O.HS/h;;;1h/q;;;-1/rMoO2.H2S/c2-1-3;/h;1H2/p-1/fMoO2.HS/h;1h/q;-1 > O=[Mo]=O.[SH-] > O=[Mo]=O.[SH-] $$$$ SDF file of DB03329 2-Pyridinethiol 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 M END > DB03329 > 2-Pyridinethiol > C5H5NS > 111.1649 > 111.0143 > 1H-pyridine-2-thione > InChI=1/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)/f/h6H > C1=CC(=S)NC=C1 > C1=CC(=S)NC=C1 $$$$ SDF file of DB03330 S-(N-Hydroxy-N-Iodophenylcarbamoyl)Glutathione 31 31 0 0 0 0 999 V2000 3.1114 -2.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -3.0605 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6825 -2.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 -1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 -1.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -0.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 -0.1730 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2535 0.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 1.0645 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 1.8895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2535 2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 2.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 1.8895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 3.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 4.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 4.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 5.6020 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 4.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 3.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 -0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -0.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 -1.4105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -2.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 -3.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 -3.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 -4.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -4.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END > DB03330 > S-(N-Hydroxy-N-Iodophenylcarbamoyl)Glutathione > C17H23IN4O8S > 570.356 > 570.0281 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[hydroxy-[hydroxy-(4-iodophenyl)amino]methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C17H23IN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-,17?/m0/s1/f/h20-21,24,27H > C1=CC(=CC=C1N(C(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)I > C1=CC(=CC=C1N(C(O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)I $$$$ SDF file of DB03331 N-Naphthalen-1-Ylmethyl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine 42 47 0 0 0 0 999 V2000 -4.0071 -1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -0.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 -1.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 -2.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 -2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 -3.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 -3.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -2.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 -1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 -1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 -1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 -1.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 -2.1261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 -1.7191 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6713 -2.1938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6861 -3.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 -1.6957 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1161 -1.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 -2.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 -0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -0.9185 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6883 -0.2280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 1.0914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 1.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.8192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 2.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 2.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 3.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 3.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 4.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 4.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 3.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 3.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 3.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 0.8796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 0.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 -0.3659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 3 10 4 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 29 38 4 0 0 0 0 33 38 4 0 0 0 0 26 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 22 42 4 0 0 0 0 25 42 4 0 0 0 0 M END > DB03331 > N-Naphthalen-1-Ylmethyl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine > C30H30N6O6 > 570.5958 > 570.2227 > N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide > InChI=1/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/t23-,24-,26-,30-/m1/s1/f/h31,35H > COC1=CC(=CC(=C1)C(=O)NC2C(C(OC2N3C=NC4=C3N=CN=C4NCC5=CC=CC6=CC=CC=C65)CO)O)OC > COC1=CC(=CC(=C1)C(=O)N[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C3N=CN=C4NCC5=CC=CC6=CC=CC=C65)CO)O)OC $$$$ SDF file of DB03332 5,6-Cyclic-Tetrahydropteridine 16 18 0 0 0 0 999 V2000 -2.2518 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 0.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 0.0897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -0.3228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -1.1478 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1084 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 -1.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 -0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 -0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 0.7168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 0.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 1.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 2 16 1 0 0 0 0 M END > DB03332 > 5,6-Cyclic-Tetrahydropteridine > C8H9N5O3 > 223.1888 > 223.0705 > (6aR)-3-amino-5,6,6a,7-tetrahydro-4H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione > InChI=1/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/t3-/m1/s1/f/h10-11H,9H2 > C1C2COC(=O)N2C3=C(N1)NC(=NC3=O)N > C1[C@@H]2COC(=O)N2C3=C(N1)NC(=NC3=O)N $$$$ SDF file of DB03333 (4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester 31 31 0 0 0 0 0 0 0999 V2000 4.5981 3.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 17 2 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 26 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > DB03333 > (4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester > C10H14N2O3S2 > 274.3598 > 274.0446 > O-propyl [(4-sulfamoylphenyl)amino]methanethioate > InChI=1/C10H14N2O3S2/c1-2-7-15-10(16)12-8-3-5-9(6-4-8)17(11,13)14/h3-6H,2,7H2,1H3,(H,12,16)(H2,11,13,14)/f/h12H,11H2 > CCCOC(=S)NC1=CC=C(C=C1)S(=O)(=O)N > CCCOC(=S)NC1=CC=C(C=C1)S(=O)(=O)N $$$$ SDF file of DB03334 Alpha D-Galacturonic Acid 13 13 0 0 0 0 999 V2000 -0.1649 -1.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -1.0471 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5496 -0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1649 0.6029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1649 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.6346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03334 > Alpha D-Galacturonic Acid > C6H10O7 > 194.1394 > 194.0427 > (2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid > InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1/f/h10H > C1(C(C(OC(C1O)O)C(=O)O)O)O > [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O $$$$ SDF file of DB03335 1-Bromopropane-2-Ol 5 4 0 0 0 0 999 V2000 -0.1247 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -0.0540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0602 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.2160 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > DB03335 > 1-Bromopropane-2-Ol > C3H7BrO > 138.9911 > 137.968 > (2R)-1-bromopropan-2-ol > InChI=1/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m1/s1 > CC(CBr)O > C[C@H](CBr)O $$$$ SDF file of DB03336 BIA 51 53 0 0 0 0 0 0 0999 V2000 8.0991 -5.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 -4.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.9330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4030 5.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.4330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -0.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -0.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 -2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -3.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 21 2 0 0 0 0 5 30 1 0 0 0 0 5 50 1 0 0 0 0 6 31 1 0 0 0 0 6 51 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 M CHG 2 7 -1 11 1 M END > DB03336 > BIA > C20H20F3N3O5 > 439.3851 > 439.1355 > 1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one > InChI=1/C20H20F3N3O5/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13/h1-3,10-12,28-29H,4-9H2 > C1CN(CCN1CCC(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-])C3=CC=CC(=C3)C(F)(F)F > C1CN(CCN1CCC(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-])C3=CC=CC(=C3)C(F)(F)F $$$$ SDF file of DB03337 1-(2-Amidinophenyl)-3-(Phenoxyphenyl)Urea 26 28 0 0 0 0 999 V2000 -2.6106 -4.0457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -3.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -4.0457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -2.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -1.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -1.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -0.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 -0.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 0.9043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 2.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 2.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 2.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 2.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 2.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 2.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 -1.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 -2.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 15 23 4 0 0 0 0 23 24 4 0 0 0 0 12 24 4 0 0 0 0 7 25 4 0 0 0 0 25 26 4 0 0 0 0 4 26 4 0 0 0 0 M END > DB03337 > 1-(2-Amidinophenyl)-3-(Phenoxyphenyl)Urea > C20H18N4O2 > 346.3825 > 346.143 > 3-(4-carbamimidoylphenyl)-1-[4-(phenoxy)phenyl]urea > InChI=1/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)/f/h21,23-24H,22H2/b21-19- > C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(=N)N > C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(=N)N $$$$ SDF file of DB03338 Heptyl-Beta-D-Glucopyranoside 19 19 0 0 0 0 999 V2000 2.2186 -4.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -3.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -3.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -2.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -1.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 -0.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 0.5862 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0752 0.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 1.8237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7897 2.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 1.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 2.2362 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6393 3.0612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 1.8237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0682 2.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 0.9987 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0682 0.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB03338 > Heptyl-Beta-D-Glucopyranoside > C13H26O6 > 278.3419 > 278.1729 > (2R,3R,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1 > CCCCCCCOC1C(C(C(C(O1)CO)O)O)O > CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB03339 3-Iodo-Benzyl Alcohol 9 9 0 0 0 0 999 V2000 0.7939 -1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 1.1458 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 3 9 4 0 0 0 0 M END > DB03339 > 3-Iodo-Benzyl Alcohol > C7H7IO > 234.0344 > 233.9542 > (3-iodophenyl)methanol > InChI=1/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2 > C1=CC(=CC(=C1)I)CO > C1=CC(=CC(=C1)I)CO $$$$ SDF file of DB03340 3-[(1-Amino-2-Carboxy-Ethyl)-Hydroxy-Phosphinoyl]-2-Methyl-Propionic Acid 15 14 0 0 0 0 999 V2000 0.8525 1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 0.2858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8525 -0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -0.4287 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.0275 -1.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 0.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 -0.4287 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2100 -1.1432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 -0.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 1.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 -0.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 1.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB03340 > 3-[(1-Amino-2-Carboxy-Ethyl)-Hydroxy-Phosphinoyl]-2-Methyl-Propionic Acid > C7H14NO6P > 239.1629 > 239.0559 > (2S)-3-[[(1R)-1-amino-3-hydroxy-3-oxopropyl]-hydroxyphosphoryl]-2-methylpropanoic acid > InChI=1/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5-/m1/s1/f/h9,11,13H > CC(CP(=O)(C(CC(=O)O)N)O)C(=O)O > C[C@H](CP(=O)([C@H](CC(=O)O)N)O)C(=O)O $$$$ SDF file of DB03341 Coa-S-Acetyl 5-Bromotryptamine 64 68 0 0 0 0 999 V2000 3.8860 0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 0.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 1.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 1.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 2.8172 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.8121 2.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 2.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 3.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 4.1226 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.8954 4.7901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 3.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 4.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 4.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 4.7569 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3219 5.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 5.8369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0524 5.1694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7726 5.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 4.5020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2823 3.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5246 3.5458 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 2.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 4.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 3.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 6.6215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 7.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 7.9564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 7.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 8.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 8.9389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9312 7.7014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9312 6.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 6.4639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 6.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 0.0202 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6467 -0.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 0.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 -1.1358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 -2.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -2.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 -2.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -3.4479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 -4.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 -4.9395 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 -5.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -6.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6414 -5.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 -6.9160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 -7.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 -8.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -8.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3682 -7.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9813 -8.5471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 -9.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9813 -10.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 -10.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6759 -10.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 -11.3031 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 -9.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8253 -9.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 59 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 1 0 0 0 0 61 63 4 0 0 0 0 63 64 4 0 0 0 0 55 64 4 0 0 0 0 58 64 4 0 0 0 0 M END > DB03341 > Coa-S-Acetyl 5-Bromotryptamine > C33H47BrN9O17P3S > 1046.6667 > 1045.1207 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [[(3R)-4-[[3-[2-[2-[2-(5-bromo-6H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C33H47BrN9O17P3S/c1-33(2,28(47)31(48)38-8-6-23(44)37-9-10-64-14-24(45)36-7-5-18-12-39-21-4-3-19(34)11-20(18)21)15-57-63(54,55)60-62(52,53)56-13-22-27(59-61(49,50)51)26(46)32(58-22)43-17-42-25-29(35)40-16-41-30(25)43/h4,11-12,16-17,22,26-28,32,46-47H,3,5-10,13-15H2,1-2H3,(H,36,45)(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,35,40,41)(H2,49,50,51)/t22-,26-,27-,28+,32-/m1/s1/f/h36-38,49-50,52,54H,35H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCCC4=C5C=C(CC=C5N=C4)Br)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCC4=C5C=C(CC=C5N=C4)Br)O $$$$ SDF file of DB03342 4-(Acetylamino)-3-Guanidinobenzoic Acid 17 17 0 0 0 0 999 V2000 1.7652 -1.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 -1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 -2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -1.4074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 0.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 -0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 2.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 2.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB03342 > 4-(Acetylamino)-3-Guanidinobenzoic Acid > C10H14N4O3 > 238.2432 > 238.1066 > 4-acetamido-3-(diaminomethylamino)benzoic acid > InChI=1/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17)/f/h13,16H > CC(=O)NC1=C(C=C(C=C1)C(=O)O)NC(N)N > CC(=O)NC1=C(C=C(C=C1)C(=O)O)NC(N)N $$$$ SDF file of DB03343 Malate Like Intermediate 9 8 0 0 0 0 999 V2000 -0.4206 -0.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.0546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4311 0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.1093 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9884 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.2567 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7455 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M CHG 2 6 -1 8 -1 M END > DB03343 > Malate Like Intermediate > C4H6O5 > 134.0874 > 134.0215 > (2R)-2,4,4-trihydroxybut-3-enoic acid > InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h1-2,5-7H,(H,8,9)/t2-/m1/s1/f/h8H > C(=C(O)O)C(C(=O)O)O > C(=C(O)O)[C@H](C(=O)O)O $$$$ SDF file of DB03344 Inositol-(1,3,4,5,6)-Pentakisphosphate 32 32 0 0 0 0 999 V2000 -0.1116 -1.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 -1.0957 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6028 -0.6832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3173 -1.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -1.9207 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 -1.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 -1.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -2.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 0.1418 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3173 0.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 0.1418 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 0.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -0.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -0.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 0.5543 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1116 1.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 1.7918 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 2.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 1.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 0.1418 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5406 0.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 1.3793 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 1.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 1.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 -0.6832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5406 -1.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 -0.6832 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 -1.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 0.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 -0.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 21 27 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 M END > DB03344 > Inositol-(1,3,4,5,6)-Pentakisphosphate > C6H17O21P5 > 580.0554 > 579.895 > [(2R,3S,5R,6S)-4-hydroxy-2,3,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate > InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1?,2-,3+,4+,5-,6?/f/h8-9,11-12,14-15,17-18,20-21H > C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O > C1([C@@H]([C@H](C([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O $$$$ SDF file of DB03345 2-Sulfhydryl-Ethanol 4 3 0 0 0 0 999 V2000 -1.0717 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > DB03345 > 2-Sulfhydryl-Ethanol > C2H6OS > 78.1334 > 78.0139 > 2-sulfanylethanol > InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2 > C(CS)O > C(CS)O $$$$ SDF file of DB03346 3,5,3',5'-Tetrachloro-Biphenyl-4,4'-Diol 18 19 0 0 0 0 999 V2000 -0.0000 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 2 8 4 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 10 18 4 0 0 0 0 M END > DB03346 > 3,5,3',5'-Tetrachloro-Biphenyl-4,4'-Diol > C12H6Cl4O2 > 323.9868 > 321.9122 > 2,6-dichloro-4-(3,5-dichloro-4-hydroxyphenyl)phenol > InChI=1/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H > C1=C(C=C(C(=C1Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl > C1=C(C=C(C(=C1Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl $$$$ SDF file of DB03347 Triethyl Phosphate 11 10 0 0 0 0 999 V2000 -2.1582 0.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 0.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 0.3260 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 1.1055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 -0.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 -1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 -1.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 0.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 0.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB03347 > Triethyl Phosphate > C6H15O4P > 182.1547 > 182.0708 > triethyl phosphate > InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 > CCOP(=O)(OCC)OCC > CCOP(=O)(OCC)OCC $$$$ SDF file of DB03349 8-Bromo-Adenosine-5'-Monophosphate 24 26 0 0 0 0 999 V2000 1.1560 -3.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -2.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 -2.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -0.8165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 -0.1895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1132 0.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 1.1454 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3431 1.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 2.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 2.8862 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 3.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 2.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 3.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 0.8905 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0501 1.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 0.0655 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0501 -0.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 -1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 -1.6415 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -2.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 7 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 2 24 4 0 0 0 0 6 24 4 0 0 0 0 M END > DB03349 > 8-Bromo-Adenosine-5'-Monophosphate > C10H13BrN5O7P > 426.1173 > 424.9736 > [(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1/f/h19-20H,12H2 > C1=NC2=C(C(=N1)N)N=C(N2C3C(C(C(O3)COP(=O)(O)O)O)O)Br > C1=NC2=C(C(=N1)N)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)Br $$$$ SDF file of DB03350 Cobalt Hexammine Ion 7 6 0 0 0 0 999 V2000 0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 Co 0 1 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 M CHG 1 2 3 M END > DB03350 > Cobalt Hexammine Ion > CoH18N6+3 > 161.1163 > 161.0925 > azane; cobalt(+3) cation > InChI=1/Co.6H3N/h;6*1H3/q+3;;;;;; > N.N.N.N.N.N.[Co+3] > N.N.N.N.N.N.[Co+3] $$$$ SDF file of DB03351 Sri-9439 25 28 0 0 0 0 999 V2000 -1.2575 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -0.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -0.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 -0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 1.2210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 1.2210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1154 1.2210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 -0.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 -1.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 -0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 6 15 4 0 0 0 0 10 15 4 0 0 0 0 3 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 2 25 4 0 0 0 0 18 25 4 0 0 0 0 M END > DB03351 > Sri-9439 > C18H17N7 > 331.3745 > 331.1545 > 5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[3,2-e]pyrimidine-2,4-diamine > InChI=1/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)/f/h19-20H2 > CC1=C2C(=NC(=NC2=NC=C1CNC3=CC=CC4=C3C=CC=N4)N)N > CC1=C2C(=NC(=NC2=NC=C1CNC3=CC=CC4=C3C=CC=N4)N)N $$$$ SDF file of DB03352 S-Arsonocysteine 11 10 0 0 0 0 999 V2000 0.9780 0.9574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.1473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0425 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 0.4173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 0.1473 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -0.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 -0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -1.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03352 > S-Arsonocysteine > C3H8ASNO5S > 206.2611 > 206.0157 > 2-amino-3-(arsonosulfanyl)propanoic acid > N[CH](CS[As](O)(O)=O)C(O)=O > N[C@@H](CS[As](O)(O)=O)C(O)=O $$$$ SDF file of DB03353 2-Iminobiotin 16 17 0 0 0 0 999 V2000 1.6397 -2.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -2.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9987 -2.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 -1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 -0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 -0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 0.5164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2979 1.1838 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 1.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 1.5963 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7563 1.8513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 1.1838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.5164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 0.7713 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 11 16 1 0 0 0 0 M END > DB03353 > 2-Iminobiotin > C10H17N3O2S > 243.3259 > 243.1041 > 5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid > InChI=1/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1/f/h12,14H,11H2 > C1C2C(C(S1)CCCCC(=O)O)N=C(N2)N > C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)N=C(N2)N $$$$ SDF file of DB03354 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Oxadiazole 17 18 0 0 0 0 999 V2000 -1.8373 -2.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -1.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -0.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 -0.8749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 0.0225 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6234 -0.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 0.1719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0445 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 -0.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 0.9924 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8720 1.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 1.3279 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3647 2.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 0.8430 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9702 1.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > DB03354 > 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Oxadiazole > C9H14N2O6 > 246.2173 > 246.0852 > (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol > InChI=1/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1 > CC1=NN=C(O1)C2C(C(C(C(O2)CO)O)O)O > CC1=NN=C(O1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O $$$$ SDF file of DB03355 5'-O-(N-(L-Threonyl)-Sulfamoyl)Adenosine 30 32 0 0 0 0 999 V2000 2.2835 -3.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -3.4273 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7046 -3.9122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 -2.6068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8771 -2.2712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 -2.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 -2.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 -1.3014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -0.8164 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3597 -0.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -1.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 -0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 -0.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2138 -0.1822 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2138 0.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 0.8978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4833 0.2303 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3083 0.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 -0.4371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2533 -1.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 1.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 2.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 3.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 2.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 3.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 3.9998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 2.7623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 1.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 21 30 4 0 0 0 0 24 30 4 0 0 0 0 M END > DB03355 > 5'-O-(N-(L-Threonyl)-Sulfamoyl)Adenosine > C14H21N7O8S > 447.4236 > 447.1172 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]sulfamate > InChI=1/C14H21N7O8S/c1-5(22)7(15)13(25)20-30(26,27)28-2-6-9(23)10(24)14(29-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6-,7+,9-,10-,14-/m1/s1/f/h20H,16H2 > CC(C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)N)O > C[C@H]([C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O)N)O $$$$ SDF file of DB03357 (S)-Mandelic Acid 11 11 0 0 0 0 999 V2000 -0.9093 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.7125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5196 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 M END > DB03357 > (S)-Mandelic Acid > C8H8O3 > 152.1473 > 152.0473 > (2S)-2-hydroxy-2-phenylacetic acid > InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1/f/h10H > C1=CC=C(C=C1)C(C(=O)O)O > C1=CC=C(C=C1)[C@@H](C(=O)O)O $$$$ SDF file of DB03358 7n-Methyl-8-Hydroguanosine-5'-Triphosphate 33 35 0 0 0 0 999 V2000 -1.1561 -3.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -2.2918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -1.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 -0.1723 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3714 0.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 0.9076 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2960 1.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 1.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 1.5419 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.2322 2.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 0.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 2.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 1.6913 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.4738 2.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 0.9376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 1.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 0.5352 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 0.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 0.4490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 -0.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 1.1625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4110 1.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 0.4951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4660 0.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 -2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 -2.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 -3.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 -2.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 -0.7994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 -0.7994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 2 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 31 33 1 0 0 0 0 M END > DB03358 > 7n-Methyl-8-Hydroguanosine-5'-Triphosphate > C11H20N5O14P3 > 539.2229 > 539.022 > [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate > InChI=1/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1/f/h13,20-21,23,25H,12H2 > CN1CN(C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O > CN1CN(C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O $$$$ SDF file of DB03359 M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene 17 17 0 0 0 0 999 V2000 1.6235 -1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -1.6743 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0265 -1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -2.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 0.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2179 1.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7574 0.4988 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 1.9277 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 1.6257 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M CHG 1 2 1 M END > DB03359 > M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene > C11H15F3NO2+ > 250.2375 > 250.1055 > trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium > InChI=1/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1 > C[N+](C)(C)C1=CC=CC(=C1)C(C(F)(F)F)(O)O > C[N+](C)(C)C1=CC=CC(=C1)C(C(F)(F)F)(O)O $$$$ SDF file of DB03360 N-Acetylproline 11 11 0 0 0 0 999 V2000 -0.9961 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 -1.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -0.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 0.4588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6675 0.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 0.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 1.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03360 > N-Acetylproline > C7H11NO3 > 157.1671 > 157.0739 > (2S)-1-acetylpyrrolidine-2-carboxylic acid > InChI=1/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1/f/h10H > CC(=O)N1CCCC1C(=O)O > CC(=O)N1CCC[C@H]1C(=O)O $$$$ SDF file of DB03361 2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate 29 31 0 0 0 0 999 V2000 -0.1917 2.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 1.7907 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6170 2.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 0.9678 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5307 1.3803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 1.3803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 0.1428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 -0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 0.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 -0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 0.1428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -0.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -0.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 -0.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 -0.8737 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.6428 -0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 -1.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 -2.3026 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -2.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -1.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 -3.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 1.2227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -0.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 16 28 1 0 0 0 0 4 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > DB03361 > 2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate > C14H22N4O8P2S > 468.359 > 468.0634 > {[hydroxy({2-[3-(1-hydroxyethyl)-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(9),5,10,12-tetraen-5-yl]ethoxy})phosphoryl]oxy}phosphonic acid > InChI=1/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m0/s1/f/h17,20-21,23H > CC1=C(SC2(N1CC3=CN=C(N=C3N2)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O > CC1=C(S[C@@]2(N1CC3=CN=C(N=C3N2)C)[C@H](C)O)CCOP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB03362 N-Dimethyl-Lysine 12 11 0 0 0 0 999 V2000 2.2625 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -0.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3099 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB03362 > N-Dimethyl-Lysine > 2-amino-6-(dimethylamino)hexanoic acid $$$$ SDF file of DB03363 3-Acetylpyridine Adenine Dinucleotide 44 48 0 0 0 0 999 V2000 -1.3695 -5.0487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -4.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -3.8112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -2.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -2.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 -2.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8686 -2.7313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 -3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8686 -4.0662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 -3.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -1.9467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6386 -1.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -0.6118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8686 0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0616 0.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 1.1290 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.5913 1.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 0.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 1.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 2.0851 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.9163 2.8921 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5732 1.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 2.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 1.8151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0343 1.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 1.6756 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5773 2.4825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1293 3.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 2.5688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3443 3.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 1.3400 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5887 0.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5048 2.7948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3447 1.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 -0.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5756 -0.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 -1.6917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5756 -2.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 32 37 4 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 13 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 11 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 2 21 -1 32 1 M END > DB03363 > 3-Acetylpyridine Adenine Dinucleotide > C21H28N7O14P2+ > 664.433 > 664.1169 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1 > C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N > C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N $$$$ SDF file of DB03364 N-Carbamyl-D-Methionine 12 11 0 0 0 0 999 V2000 2.7126 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -0.7831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 -0.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5425 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 -0.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8816 -0.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 -0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 0.7439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 -0.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 1.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 0.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB03364 > N-Carbamyl-D-Methionine > C6H12N2O3S > 192.2361 > 192.0569 > (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoic acid > InChI=1/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1/f/h8-9H,7H2 > CSCCC(C(=O)O)NC(=O)N > CSCC[C@H](C(=O)O)NC(=O)N $$$$ SDF file of DB03365 4-[3-Hydroxyanilino]-6,7-Dimethoxyquinazoline 22 24 0 0 0 0 999 V2000 2.4682 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -3.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 11 17 4 0 0 0 0 9 18 4 0 0 0 0 5 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 3 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > DB03365 > 4-[3-Hydroxyanilino]-6,7-Dimethoxyquinazoline > C16H15N3O3 > 297.3086 > 297.1113 > 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol > InChI=1/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)/f/h19H > COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)O)OC > COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)O)OC $$$$ SDF file of DB03366 Imidazole 5 5 0 0 0 0 999 V2000 -0.2169 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.6674 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 1 5 4 0 0 0 0 M CHG 1 4 1 M END > DB03366 > Imidazole > C3H4N2 > 68.0773 > 68.0374 > 1H-imidazole > InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H > C1=CN=CN1 > C1=CN=CN1 $$$$ SDF file of DB03367 PF-00356231 31 34 0 0 0 0 999 V2000 -0.2160 -4.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -3.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -3.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 -2.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 -2.6334 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5488 -1.8488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 -1.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -1.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 -0.1962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 0.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5488 2.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 3.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 2.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 1.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 4.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 4.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 5.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 5.5915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 4.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 4.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -3.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 -4.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 -4.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 -4.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2049 -3.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 17 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 5 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 M END > DB03367 > PF-00356231 > C25H20N2O3S > 428.5029 > 428.1195 > (3R)-3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid > InChI=1/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1/f/h27-28H > C1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC(=CS2)C3=CC=C(C=C3)C4=CC=NC=C4 > C1=CC=C(C=C1)[C@@H](CC(=O)O)NC(=O)C2=CC(=CS2)C3=CC=C(C=C3)C4=CC=NC=C4 $$$$ SDF file of DB03368 5-Methyl-5-(4-Phenoxy-Phenyl)-Pyrimidine-2,4,6-Trione 23 25 0 0 0 0 999 V2000 1.0769 0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 1.1776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5476 1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 1.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 2.4151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 2.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 3.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 2.4151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 1.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 0.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 -1.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1421 -1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 -2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -1.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 -2.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 -3.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 14 22 4 0 0 0 0 22 23 4 0 0 0 0 11 23 4 0 0 0 0 M END > DB03368 > 5-Methyl-5-(4-Phenoxy-Phenyl)-Pyrimidine-2,4,6-Trione > C17H14N2O4 > 310.3041 > 310.0954 > 5-methyl-5-[4-(phenoxy)phenyl]-1,3-diazinane-2,4,6-trione > InChI=1/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)/f/h18-19H > CC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)OC3=CC=CC=C3 > CC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)OC3=CC=CC=C3 $$$$ SDF file of DB03369 9-Aminophenanthrene 15 17 0 0 0 0 999 V2000 1.5718 1.1825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 2 15 4 0 0 0 0 10 15 4 0 0 0 0 M END > DB03369 > 9-Aminophenanthrene > C14H11N > 193.2438 > 193.0891 > phenanthren-9-amine > InChI=1/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2 > C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)N > C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)N $$$$ SDF file of DB03370 FR239087 22 23 0 0 0 0 999 V2000 -1.6555 -0.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 0.0566 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9526 0.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 0.2281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0415 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -2.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 -3.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3596 -3.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 -2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 -2.0527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -1.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 -0.8265 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 1.0127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 1.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 2.0927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 2.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 1.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 3.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 3.3038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 3.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 7 13 4 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 15 19 4 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > DB03370 > FR239087 > C15H18Cl2N3O2+ > 343.2283 > 342.0776 > 1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-3-yl]-3H-imidazol-1-ium-4-carboxamide > InChI=1/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/p+1/t9-,13+/m0/s1/fC15H18Cl2N3O2/h19H,18H2/q+1 > CC(C(CCC1=C(C(=CC=C1)Cl)Cl)[N+]2=CNC(=C2)C(=O)N)O > C[C@@H]([C@@H](CCC1=C(C(=CC=C1)Cl)Cl)[N+]2=CNC(=C2)C(=O)N)O $$$$ SDF file of DB03371 Modified Ribosylated Glutamyl Ester 20 20 0 0 0 0 999 V2000 -2.7178 1.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 0.1955 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8429 -0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 0.0758 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3158 -0.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 0.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 0.2685 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1849 -0.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -0.5940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4418 -1.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 -2.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 0.1696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1214 0.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 0.7026 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5057 1.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 1.4706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 -0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 -1.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 0.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > DB03371 > Modified Ribosylated Glutamyl Ester > 2-amino-5-{[3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxypentanoic acid $$$$ SDF file of DB03372 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One 18 20 0 0 0 0 999 V2000 -3.7937 -0.3975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 -0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 -1.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -0.3975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 -0.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 -0.6524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 9 18 4 0 0 0 0 13 18 4 0 0 0 0 M END > DB03372 > 3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One > C14H16N2OS > 260.3546 > 260.0983 > 3-sulfanyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one > InChI=1/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2 > C1CN(CC2=C1C3=CC=CC=C3N2)C(=O)CCS > C1CN(CC2=C1C3=CC=CC=C3N2)C(=O)CCS $$$$ SDF file of DB03373 ZK-806711 34 38 0 0 0 0 999 V2000 5.9265 1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 1.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 2.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 1.4674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7831 1.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 0.6424 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7831 0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 0.2299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 1.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 1.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 0.3875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8288 -0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 -0.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 0.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 -0.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0567 -1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 -1.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 -2.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9526 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 -1.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8907 -1.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 -3.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 -3.8787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8215 -3.4371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 28 29 4 0 0 0 0 20 29 4 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 18 33 4 0 0 0 0 14 33 4 0 0 0 0 33 34 4 0 0 0 0 11 34 4 0 0 0 0 M CHG 1 18 1 M END > DB03373 > ZK-806711 > C27H31N6O+ > 455.5746 > 455.2559 > 7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methyl-3H-benzimidazol-1-ium-1-yl]methyl]naphthalene-2-carboximidamide > InChI=1/C27H30N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16H2,1-2H3,(H3,29,30)/p+1/b28-17+/fC27H31N6O/h29,31H,30H2/q+1/b28-17+,29-27- > CC1=[N+](C2=C(N1)C=CC(=C2)OC3CCN(CC3)C(=N)C)CC4=CC5=C(C=C4)C=CC(=C5)C(=N)N > CC1=[N+](C2=C(N1)C=CC(=C2)OC3CCN(CC3)C(=N)C)CC4=CC5=C(C=C4)C=CC(=C5)C(=N)N $$$$ SDF file of DB03374 3,5-Diiodotyrosine 15 15 0 0 0 0 999 V2000 1.1432 -0.8800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2925 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2858 -0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 1.5950 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 1.5950 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 4 12 4 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB03374 > 3,5-Diiodotyrosine > C9H9I2NO3 > 432.9816 > 432.8672 > (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid > InChI=1/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1/f/h14H > C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N > C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N $$$$ SDF file of DB03375 Hydroxyalanine 7 6 0 0 0 0 999 V2000 0.1021 1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB03375 > Hydroxyalanine > 2-amino-3-hydroxypropanoic acid $$$$ SDF file of DB03376 '5'-O-(N-(L-Alanyl)-Sulfamoyl)Adenosine 28 30 0 0 0 0 999 V2000 4.0909 -2.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 -2.8809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2510 -3.7014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -2.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 -2.7315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7561 -1.5755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 -1.0906 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 -0.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -1.7580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -0.6056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 -0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.4563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0001 0.3687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 0.6237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2695 -0.0438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0945 -0.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 -0.7112 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0395 -1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0395 1.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 2.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0395 2.7432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 2.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 2.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 3.7257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 2.4882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 1.2507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 19 28 4 0 0 0 0 22 28 4 0 0 0 0 M END > DB03376 > '5'-O-(N-(L-Alanyl)-Sulfamoyl)Adenosine > C13H19N7O7S > 417.3977 > 417.1067 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate > InChI=1/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1/f/h19H,15H2 > CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)N > C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O)N $$$$ SDF file of DB03377 D-Galactose-4-Sulfate Group 16 16 0 0 0 0 999 V2000 1.3396 -1.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -0.6703 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3396 -0.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 0.5672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0541 0.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.9797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6252 1.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 0.5672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8038 0.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.2578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8038 -0.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -0.2578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 0.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 0.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 M END > DB03377 > D-Galactose-4-Sulfate Group > C6H12O9S > 260.2191 > 260.0202 > [(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate > InChI=1/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5+,6-/m1/s1/f/h11H > C(C1C(C(C(C(O1)O)O)O)OS(=O)(=O)O)O > C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)OS(=O)(=O)O)O $$$$ SDF file of DB03379 2-Carboxyethylphosphonic Acid 9 8 0 0 0 0 999 V2000 1.3038 0.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 -0.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -0.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 -0.0728 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 -0.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 0.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 -0.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 M END > DB03379 > 2-Carboxyethylphosphonic Acid > C3H7O5P > 154.0584 > 154.0031 > 3-phosphonopropanoic acid > InChI=1/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)/f/h4,6-7H > C(CP(=O)(O)O)C(=O)O > C(CP(=O)(O)O)C(=O)O $$$$ SDF file of DB03380 L-Tyrosinamide 25 25 0 1 0 0 0 0 0999 V2000 2.8660 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 6 3 1 1 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M END > DB03380 > L-Tyrosinamide > C9H12N2O2 > 180.2038 > 180.0899 > (2S)-2-amino-3-(4-hydroxyphenyl)propanamide > InChI=1/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1/f/h11H2 > C1=CC(=CC=C1CC(C(=O)N)N)O > C1=CC(=CC=C1C[C@@H](C(=O)N)N)O $$$$ SDF file of DB03381 Hexadecanal 49 48 0 0 0 0 0 0 0999 V2000 2.5369 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8373 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0643 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2173 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 M END > DB03381 > Hexadecanal > C16H32O > 240.4247 > 240.2453 > hexadecanal > InChI=1/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3 > CCCCCCCCCCCCCCCC=O > CCCCCCCCCCCCCCCC=O $$$$ SDF file of DB03382 S-Oxy Cysteine 8 7 0 0 0 0 999 V2000 -0.2957 1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 0.1844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5560 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 0.3483 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB03382 > S-Oxy Cysteine > 2-amino-3-sulfinylpropanoic acid $$$$ SDF file of DB03383 5-Chloro-1h-Indole-2-Carboxylic Acid [1-(4-Fluorobenzyl)-2-(4-Hydroxypiperidin-1yl)-2-Oxoethyl]Amide 31 34 0 0 0 0 999 V2000 4.2908 -0.4232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 -0.6379 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0829 0.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2577 0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 -0.6336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 -1.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 -1.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 -0.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 -1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -0.0242 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1172 0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1941 2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 2.5383 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 1.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 0.2664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 -1.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 -0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 0.2595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3137 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0231 -1.2371 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 -1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 12 18 4 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 24 30 4 0 0 0 0 30 31 4 0 0 0 0 22 31 4 0 0 0 0 M END > DB03383 > 5-Chloro-1h-Indole-2-Carboxylic Acid [1-(4-Fluorobenzyl)-2-(4-Hydroxypiperidin-1yl)-2-Oxoethyl]Amide > C23H23ClFN3O3 > 443.8984 > 443.1412 > 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide > InChI=1/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1/f/h27H > C1CN(CCC1O)C(=O)C(CC2=CC=C(C=C2)F)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl > C1CN(CCC1O)C(=O)[C@H](CC2=CC=C(C=C2)F)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl $$$$ SDF file of DB03384 Fica 16 17 0 0 0 0 999 V2000 3.0911 -0.9967 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 -0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 0.4957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 -0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 -0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 -0.8862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 0.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 0.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6218 1.2572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > DB03384 > Fica > C11H11FN2OS > 238.2812 > 238.0576 > 5-fluoro-N-(2-sulfanylethyl)-1H-indole-2-carboxamide > InChI=1/C11H11FN2OS/c12-8-1-2-9-7(5-8)6-10(14-9)11(15)13-3-4-16/h1-2,5-6,14,16H,3-4H2,(H,13,15)/f/h13H > C1=CC2=C(C=C1F)C=C(N2)C(=O)NCCS > C1=CC2=C(C=C1F)C=C(N2)C(=O)NCCS $$$$ SDF file of DB03385 4-Methylimidazole 6 6 0 0 0 0 999 V2000 -1.2723 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 M END > DB03385 > 4-Methylimidazole > C4H6N2 > 82.1038 > 82.0531 > 4-methyl-3H-imidazole > InChI=1/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)/f/h6H > CC1=CN=CN1 > CC1=CN=CN1 $$$$ SDF file of DB03386 4-Fluorotryptophane 27 28 0 1 0 0 0 0 0999 V2000 2.8660 0.8433 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.8047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 0.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2420 0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -0.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 9 5 1 1 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 16 26 1 0 0 0 0 M END > DB03386 > 4-Fluorotryptophane > C11H11FN2O2 > 222.2156 > 222.0805 > (2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid > InChI=1/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1/f/h15H > C1=CC2=C(C(=C1)F)C(=CN2)CC(C(=O)O)N > C1=CC2=C(C(=C1)F)C(=CN2)C[C@@H](C(=O)O)N $$$$ SDF file of DB03387 N-Hydroxy-N-Isopropyloxamic Acid 10 9 0 0 0 0 999 V2000 0.9463 1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -0.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4732 -0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB03387 > N-Hydroxy-N-Isopropyloxamic Acid > C5H9NO4 > 147.1293 > 147.0532 > 2-(hydroxy-propan-2-ylamino)-2-oxoacetic acid > InChI=1/C5H9NO4/c1-3(2)6(10)4(7)5(8)9/h3,10H,1-2H3,(H,8,9)/f/h8H > CC(C)N(C(=O)C(=O)O)O > CC(C)N(C(=O)C(=O)O)O $$$$ SDF file of DB03388 3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid 45 47 0 0 0 0 0 0 0999 V2000 2.0720 -1.7852 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -4.7852 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 2.2536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -0.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7663 2.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1264 0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4573 1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -3.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 4.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 -1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0921 0.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7121 -0.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9161 -1.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1561 -1.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 1.1110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 -1.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 2.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 4.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -3.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 -3.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 5.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 5.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3727 2.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 12 2 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 27 2 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > DB03388 > 3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid > C21H17Cl2NO3S > 434.3356 > 433.0306 > 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid > InChI=1/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)/f/h26H > CC(C)N(C1=C(SC(=C1)C2=CC=CC=C2)C(=O)O)C(=O)C3=C(C=C(C=C3)Cl)Cl > CC(C)N(C1=C(SC(=C1)C2=CC=CC=C2)C(=O)O)C(=O)C3=C(C=C(C=C3)Cl)Cl $$$$ SDF file of DB03389 Xylopyranose 10 10 0 0 0 0 999 V2000 0.2858 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0003 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2858 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1432 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1432 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB03389 > Xylopyranose > C5H10O5 > 150.1299 > 150.0528 > (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol > InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1 > C1C(C(C(C(O1)O)O)O)O > C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O $$$$ SDF file of DB03390 N-Propyl-Tartramic Acid 13 12 0 0 0 0 999 V2000 3.1876 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -0.2221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 -0.2221 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3847 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0992 1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8137 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8137 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03390 > N-Propyl-Tartramic Acid > C7H13NO5 > 191.1818 > 191.0794 > (2R,3R)-2,3-dihydroxy-4-oxo-4-propylaminobutanoic acid > InChI=1/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/t4-,5-/m1/s1/f/h8,12H > CCCNC(=O)C(C(C(=O)O)O)O > CCCNC(=O)[C@@H]([C@H](C(=O)O)O)O $$$$ SDF file of DB03391 Chromophore (Met-Tyr-Gly) 23 24 0 0 0 0 999 V2000 -0.4817 -3.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 -2.9842 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -2.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 -0.9734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8828 -1.1449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 -0.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 0.0662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 0.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 1.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 1.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 -0.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 0.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 1.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 1.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 0.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 1.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > DB03391 > Chromophore (Met-Tyr-Gly) > 2-[(4Z)-2-[1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde $$$$ SDF file of DB03392 (3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester 18 18 0 0 0 0 999 V2000 1.5260 -0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -0.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 -1.3918 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 -2.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -0.9793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -0.1543 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2885 0.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 1.0832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0030 1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 1.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 1.4957 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4260 2.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 1.0832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8549 1.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 0.2582 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8549 -0.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -1.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > DB03392 > (3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester > C8H18NO8P > 287.2042 > 287.077 > (2R,3R,4S,5S,6R)-2-(dimethoxyphosphorylamino)-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C8H18NO8P/c1-15-18(14,16-2)9-8-7(13)6(12)5(11)4(3-10)17-8/h4-8,10-13H,3H2,1-2H3,(H,9,14)/t4-,5-,6+,7-,8-/m1/s1/f/h9H > COP(=O)(NC1C(C(C(C(O1)CO)O)O)O)OC > COP(=O)(N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC $$$$ SDF file of DB03393 (3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-{(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-Ethyl-4-Hydroxy-3,5,11-Trimethyl-8-Oxo-1-Oxa-7-Azaspiro[5.5]Undec-2-Yl]-8-Hydroxy-1,7-Dimethylnona-1,3-Dienyl}-10,12-Dihydroxy-3-(3-Hydroxybenzyl)-6-Isopropyl-11-Methyl- 78 82 0 0 0 0 999 V2000 -7.1010 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8478 -2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8003 -1.7391 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.1135 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1486 -0.4775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.3501 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8649 -0.0037 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -8.5558 -0.5443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5344 -1.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3145 -1.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1687 0.5252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1892 1.3446 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.4136 1.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6797 1.2720 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.4146 0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 1.6786 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.9883 2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2585 1.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 1.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3842 1.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 1.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 2.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 1.3767 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2459 0.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 -1.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -2.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -2.8123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9579 -3.5615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -3.0243 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0762 -3.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 -3.0087 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0818 -3.8300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8069 -2.7559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2130 -3.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -4.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -5.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -4.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 -5.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 -2.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 -2.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 -1.6565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 -0.9112 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1367 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9242 -0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 -1.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4403 -0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2035 0.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2736 0.7423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 1.5101 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6442 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4215 1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2345 0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9161 1.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8349 1.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4985 2.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8859 2.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 2.5380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8806 3.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 3.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4627 3.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 2.7577 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8593 2.6443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 3.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 2.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9254 1.7244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.8435 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6172 1.2890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -9.3405 1.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5793 0.4628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -9.3828 0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 37 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 46 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 59 60 1 0 0 0 0 59 61 4 0 0 0 0 55 61 4 0 0 0 0 53 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 64 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 25 72 1 0 0 0 0 12 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 7 77 1 0 0 0 0 77 78 1 0 0 0 0 M END > DB03393 > (3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-{(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-Ethyl-4-Hydroxy-3,5,11-Trimethyl-8-Oxo-1-Oxa-7-Azaspiro[5.5]Undec-2-Yl]-8-Hydroxy-1,7-Dimethylnona-1,3-Dienyl}-10,12-Dihydroxy-3-(3-Hydroxybenzyl)-6-Isopropyl-11-Methyl- > C60H91N5O13 > 1090.3902 > 1089.6613 > (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4S,5S,6R,9S,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone > InChI=1/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13-,25-16-,36-21+/t35-,37-,39-,40-,41-,43-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54+,60+/m0/s1/f/h61-63H > CCC1CC(C2(C(C(C(C(O2)CC(C(C)CCC=CC=C(C)C3CC=CC=CC(C(C(C(C(=O)NC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)O3)CC5=CC(=CC=C5)O)C(C)C)CCC(=O)C)O)C)O)O)C)O)C)NC1=O)C > CC[C@H]1C[C@@H]([C@@]2([C@H]([C@H]([C@H]([C@@H](O2)C[C@@H]([C@@H](C)CC\C=C\C=C(/C)\[C@@H]3C\C=C\C=C\[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)O3)CC5=CC(=CC=C5)O)C(C)C)CCC(=O)C)O)C)O)O)C)O)C)NC1=O)C $$$$ SDF file of DB03394 Heptaethylene Glycol, Peg330 22 21 0 0 0 0 999 V2000 -7.5019 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > DB03394 > Heptaethylene Glycol, Peg330 > C14H30O8 > 326.3832 > 326.1941 > 2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol > InChI=1/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2 > C(COCCOCCOCCOCCOCCOCCO)O > C(COCCOCCOCCOCCOCCOCCO)O $$$$ SDF file of DB03395 Enalkiren 103105 0 1 0 0 0 0 0999 V2000 5.4641 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8712 3.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 4.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2532 3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4608 3.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 3.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -1.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9266 5.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4893 -0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7163 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5632 0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5632 -1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3363 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4893 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 6 0 0 0 1 68 1 0 0 0 0 22 2 1 1 0 0 0 2 70 1 0 0 0 0 3 25 2 0 0 0 0 4 31 2 0 0 0 0 5 37 2 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 17 7 1 1 0 0 0 7 25 1 0 0 0 0 7 64 1 0 0 0 0 26 8 1 6 0 0 0 8 31 1 0 0 0 0 8 79 1 0 0 0 0 9 30 1 0 0 0 0 9 39 1 0 0 0 0 9 83 1 0 0 0 0 32 10 1 1 0 0 0 10 37 1 0 0 0 0 10 85 1 0 0 0 0 11 34 1 0 0 0 0 11 39 2 0 0 0 0 12 35 1 0 0 0 0 12 97 1 0 0 0 0 12 98 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 48 1 0 0 0 0 14 17 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 18 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 19 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 21 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 22 1 0 0 0 0 21 62 1 0 0 0 0 22 23 1 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 67 1 0 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 26 69 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 30 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 34 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 80 1 0 0 0 0 33 38 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 84 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 36 37 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 38 42 2 0 0 0 0 38 43 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 41 94 1 0 0 0 0 42 44 1 0 0 0 0 42 95 1 0 0 0 0 43 45 2 0 0 0 0 43 96 1 0 0 0 0 44 46 2 0 0 0 0 44 99 1 0 0 0 0 45 46 1 0 0 0 0 45100 1 0 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 M END > DB03395 > Enalkiren > C35H56N6O6 > 656.8557 > 656.4261 > 3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide > InChI=1/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1/f/h38-41H > CC(C)CC(C(C(CC1CCCCC1)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=C(C=C3)OC)NC(=O)CC(C)(C)N)O)O > CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=C(C=C3)OC)NC(=O)CC(C)(C)N)O)O $$$$ SDF file of DB03396 (E)-(2r,3r,4s,5r)-3,4,5-Trihydroxy-2-Methoxy-8,8-Dimethyl-Non-6-Enoic Acid ((3s,6r)-6-Hydroxy-2-Oxo-Azepan-3-Yl)-Amide 27 27 0 0 0 0 999 V2000 -1.7050 -0.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 -0.7567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 -0.1956 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4765 -0.4387 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0812 0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -1.2431 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0553 -1.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4484 -1.4862 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0532 -0.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -2.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 -2.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -3.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -3.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -4.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 1.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 0.8519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 1.6562 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8224 2.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8224 2.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 3.5100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2838 4.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 3.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 2.5831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 1.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 1.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 19 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > DB03396 > (E)-(2r,3r,4s,5r)-3,4,5-Trihydroxy-2-Methoxy-8,8-Dimethyl-Non-6-Enoic Acid ((3s,6r)-6-Hydroxy-2-Oxo-Azepan-3-Yl)-Amide > C18H32N2O7 > 388.4559 > 388.221 > (E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide > InChI=1/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11+,12-,13+,14-,15-/m1/s1/f/h19-20H > CC(C)(C)C=CC(C(C(C(C(=O)NC1CCC(CNC1=O)O)OC)O)O)O > CC(C)(C)\C=C\[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]1CC[C@H](CNC1=O)O)OC)O)O)O $$$$ SDF file of DB03397 Uridine-Diphosphate-N-Acetylglucosamine 39 41 0 0 0 0 999 V2000 -0.7519 -2.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2826 -1.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 -0.7613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 -1.2652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0657 -0.6309 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7625 0.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8749 -0.7825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3788 -0.1297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 -1.5425 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9387 -1.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4329 -1.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 -2.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 -2.0747 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2482 -2.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 -2.5694 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0863 -3.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 -1.8111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 -2.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -1.4729 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.7854 -1.7932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 -0.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -0.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 -0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6868 0.7485 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4772 0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 1.8139 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6932 2.0699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3065 2.7919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 1.3960 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6255 1.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 2.2699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 2.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 3.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 3.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 3.5768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 3.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 3.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 32 38 1 0 0 0 0 38 39 2 0 0 0 0 M END > DB03397 > Uridine-Diphosphate-N-Acetylglucosamine > C17H27N3O17P2 > 607.3537 > 607.0816 > [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1/f/h18-19,29,31H > CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O > CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O $$$$ SDF file of DB03398 Cysteine Sulfenic Acid 8 7 0 0 0 0 999 V2000 -0.2957 1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 0.1844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5560 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 0.3483 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB03398 > Cysteine Sulfenic Acid > 2-amino-3-(hydroxysulfanyl)propanoic acid $$$$ SDF file of DB03399 Ethyl Isocyanide 4 3 0 0 0 0 999 V2000 -0.9281 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3094 0.1786 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1344 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 M CHG 1 3 1 M END > DB03399 > Ethyl Isocyanide > C3H6N+ > 56.0864 > 56.05 > ethyl-methylidyneazanium > InChI=1/C3H6N/c1-3-4-2/h2H,3H2,1H3/q+1 > CC[N+]#C > CC[N+]#C $$$$ SDF file of DB03400 3-(P-Tolyl)Propionic Acid 12 12 0 0 0 0 999 V2000 -0.2382 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 M END > DB03400 > 3-(P-Tolyl)Propionic Acid > C10H12O2 > 164.2011 > 164.0837 > 3-(4-methylphenyl)propanoic acid > InChI=1/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)/f/h11H > CC1=CC=C(C=C1)CCC(=O)O > CC1=CC=C(C=C1)CCC(=O)O $$$$ SDF file of DB03401 D-Myo-Inositol-1,4,5-Triphosphate 24 24 0 0 0 0 999 V2000 -0.1488 -2.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 -1.1859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5656 -0.7734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2801 -1.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 0.0516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2801 0.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 0.0516 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 0.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 -0.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 -0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 0.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1488 1.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 1.7016 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 2.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 2.1141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 0.0516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5778 0.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -0.7734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5778 -1.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 -0.7734 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 -1.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 -0.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 -0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 M END > DB03401 > D-Myo-Inositol-1,4,5-Triphosphate > C6H15O15P3 > 420.0956 > 419.9624 > [(1R,2S,3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate > InChI=1/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1/f/h10-11,13-14,16-17H > C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O > [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O $$$$ SDF file of DB03402 1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycero-3-Phosphate 50 49 0 0 0 0 999 V2000 11.8804 1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8940 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6152 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1864 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4652 0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7577 0.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0365 0.6029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0229 1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3289 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9002 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1790 0.5557 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1654 1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4714 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 0.5086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3079 1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6139 0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 0.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 0.0372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2300 -0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -1.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -2.0368 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 -2.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -2.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9103 -2.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 0.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 -0.0099 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0875 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8222 0.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 -0.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9586 -0.0570 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.9450 -0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6797 0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3873 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1085 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8161 -0.1042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -8.8024 -0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5372 0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2448 -0.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9660 0.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6735 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6599 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3947 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 M END > DB03402 > 1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycero-3-Phosphate > C43H89O6P > 733.1369 > 732.6397 > [(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] dihydrogen phosphate > InChI=1/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/t37-,38-,39-,40-,41-,42-,43+/m1/s1/f/h44-45H > CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C > CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C $$$$ SDF file of DB03403 Cytidine-5'-Monophosphate 21 22 0 0 0 0 999 V2000 -1.6084 -3.2566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 -2.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 -2.3004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 -1.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 -0.9027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6506 -1.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 -1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 -0.1181 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1959 0.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 0.9618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8634 1.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 1.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 1.5961 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 2.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 0.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9519 2.0811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 1.2168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8436 2.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 0.5493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8986 0.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB03403 > Cytidine-5'-Monophosphate > C9H14N3O8P > 323.1965 > 323.0519 > [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17H,10H2 > C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O > C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O $$$$ SDF file of DB03404 6,7-Dicarboxyl-1,2,3,4,5,8-Hexamethylhemin 37 44 0 0 0 0 999 V2000 3.1143 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 1.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0557 1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 1.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 2.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4129 0.6881 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2569 0.0263 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 1.0302 0.7003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5314 -1.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 -1.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 -2.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 -0.1385 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4846 -1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -1.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 -0.7337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 -0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 -1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 -2.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1381 -2.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 -3.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8824 -1.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -0.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 2.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 4 0 0 0 0 16 17 4 0 0 0 0 2 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 15 24 1 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 13 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 20 36 1 0 0 0 0 8 37 1 0 0 0 0 M CHG 2 14 1 24 1 M END > DB03404 > 6,7-Dicarboxyl-1,2,3,4,5,8-Hexamethylhemin > C28H26N4O4 > 482.5304 > 482.1954 > 15,19-dicarboxy-4,5,9,10,14,20-hexamethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) > InChI=1/C28H26N4O4/c1-11-13(3)19-8-21-15(5)25(27(33)34)23(31-21)10-24-26(28(35)36)16(6)22(32-24)9-20-14(4)12(2)18(30-20)7-17(11)29-19/h7-10,31-32H,1-6H3,(H,33,34)(H,35,36)/b17-7-,18-7-,19-8-,20-9-,21-8-,22-9-,23-10-,24-10-/f/h33,35H > CC1=C(C2=NC1=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=NC(=C2)C(=C5C)C)N4)C)C(=O)O)C(=O)O)C)C > CC1=C(C2=NC1=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=NC(=C2)C(=C5C)C)N4)C)C(=O)O)C(=O)O)C)C $$$$ SDF file of DB03405 1-[N[(Phenylmethoxy)Carbonyl]-L-Leucyl-4-[[N/N-[(Phenylmethoxy)Carbonyl]-/Nl-Leucyl]Amino]-3-Pyrrolidinone/N 43 45 0 0 0 0 999 V2000 -2.8706 -0.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1255 -0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -1.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 -1.3025 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2145 -1.9156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 -2.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 -2.8717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 -3.3133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 -4.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -4.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 -5.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 -6.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -5.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -5.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 -4.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7046 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 0.0952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 0.8799 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0241 1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 1.9598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 2.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 1.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 1.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 2.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 3.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 2.1092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4833 1.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 2.5941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 2.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 1.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 2.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 2.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9067 2.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3278 3.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 3.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4879 4.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 38 43 4 0 0 0 0 M END > DB03405 > 1-[N[(Phenylmethoxy)Carbonyl]-L-Leucyl-4-[[N/N-[(Phenylmethoxy)Carbonyl]-/Nl-Leucyl]Amino]-3-Pyrrolidinone/N > C32H42N4O7 > 594.6985 > 594.3054 > phenylmethyl N-[(2S)-4-methyl-1-[(3R)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate > InChI=1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27+/m0/s1/f/h33-35H > CC(C)CC(C(=O)NC1CN(CC1=O)C(=O)C(CC(C)C)NC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3 > CC(C)C[C@@H](C(=O)N[C@@H]1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3 $$$$ SDF file of DB03406 O1-Methyl-4-Deoxy-4-Thio-Alpha-D-Glucose 13 13 0 0 0 0 999 V2000 0.6046 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.7615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6046 -0.3490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3190 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 0.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.8885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1099 1.7135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -0.3490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB03406 > O1-Methyl-4-Deoxy-4-Thio-Alpha-D-Glucose > C7H14O5S > 210.2481 > 210.0562 > (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-methoxy-5-sulfanyloxane-3,4-diol > InChI=1/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1 > COC1C(C(C(C(O1)CO)S)O)O > CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)S)O)O $$$$ SDF file of DB03407 4-Nitrocatechol 11 11 0 0 0 0 999 V2000 0.1299 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.3500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5846 1.7625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8444 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 2 9 1 10 -1 M END > DB03407 > 4-Nitrocatechol > C6H5NO4 > 155.1082 > 155.0219 > 4-nitrobenzene-1,2-diol > InChI=1/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H > C1=CC(=C(C=C1[N+](=O)[O-])O)O > C1=CC(=C(C=C1[N+](=O)[O-])O)O $$$$ SDF file of DB03408 Gamma-Glutamylcysteine 16 15 0 0 0 0 999 V2000 2.0367 1.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 0.2344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2445 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5579 0.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 -0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 -0.8633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 0.4174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 0.0515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6604 -0.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -1.1378 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 1.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 0.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6705 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -1.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 0.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB03408 > Gamma-Glutamylcysteine > C8H14N2O5S > 250.2722 > 250.0623 > (2S)-2-amino-5-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1/f/h10,12,14H > C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N > C(CC(=O)N[C@@H](CS)C(=O)O)[C@@H](C(=O)O)N $$$$ SDF file of DB03409 Octahydroindole-2-Carboxylic Acid 12 13 0 0 0 0 999 V2000 2.0353 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3129 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3129 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 M END > DB03409 > Octahydroindole-2-Carboxylic Acid > octahydro-1H-indole-2-carboxylic acid $$$$ SDF file of DB03410 4-hydroxycoumarin 18 19 0 0 0 0 0 0 0999 V2000 4.2690 1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 6 2 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > DB03410 > 4-hydroxycoumarin > C9H6O3 > 162.1421 > 162.0317 > 2-hydroxychromen-4-one > InChI=1/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,11H > C1=CC=C2C(=C1)C(=O)C=C(O2)O > C1=CC=C2C(=C1)C(=O)C=C(O2)O $$$$ SDF file of DB03411 2-Hydroxymethyl-Pyrrolidine-3,4-Diol 9 9 0 0 0 0 999 V2000 -1.8477 -0.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4395 -0.0317 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2153 -0.8256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 -0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -0.0835 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6883 0.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 0.4270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2782 1.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > DB03411 > 2-Hydroxymethyl-Pyrrolidine-3,4-Diol > C5H11NO3 > 133.1457 > 133.0739 > (2R,3R,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol > InChI=1/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4+,5-/m1/s1 > C1C(C(C(N1)CO)O)O > C1[C@@H]([C@@H]([C@H](N1)CO)O)O $$$$ SDF file of DB03412 6-Hydroxy-L-Norleucine 10 9 0 0 0 0 999 V2000 -0.8680 -0.9632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -0.1409 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0543 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 0.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 1.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 -0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB03412 > 6-Hydroxy-L-Norleucine > C6H13NO3 > 147.1723 > 147.0895 > (2S)-2-amino-6-hydroxyhexanoic acid > InChI=1/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1/f/h9H > C(CCO)CC(C(=O)O)N > C(CCO)C[C@@H](C(=O)O)N $$$$ SDF file of DB03413 Deoxyuridine-5'-Diphosphate 24 25 0 0 0 0 999 V2000 0.2445 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 -1.5529 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2841 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 -0.4729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4994 -0.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -0.8854 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8105 -0.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -0.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 -0.1710 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.0480 -0.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 0.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 -0.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 0.5435 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 1.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 0.0120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 1.3174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 1.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 17 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > DB03413 > Deoxyuridine-5'-Diphosphate > C9H14N2O11P2 > 388.1618 > 388.0073 > [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h10,15-16,18H > C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O $$$$ SDF file of DB03414 5-Thio-a/B-D-Mannopyranosylamine 12 12 0 0 0 0 999 V2000 -0.0595 -1.7531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6549 -0.5156 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3694 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0595 1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4885 0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4885 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB03414 > 5-Thio-a/B-D-Mannopyranosylamine > C6H13NO4S > 195.2367 > 195.0565 > (2S,3S,4S,5S,6R)-2-amino-6-(hydroxymethyl)thiane-3,4,5-triol > InChI=1/C6H13NO4S/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5+,6+/m1/s1 > C(C1C(C(C(C(S1)N)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](S1)N)O)O)O)O $$$$ SDF file of DB03415 3-Thiaoctanoyl-Coenzyme A 57 59 0 0 0 0 999 V2000 -5.0439 -10.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2902 -10.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 -9.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 -9.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3641 -8.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 -8.1130 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -7.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -6.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 -7.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 -6.1365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 -5.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 -4.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 -4.6449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -3.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 -3.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 -3.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -2.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -2.3328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 -1.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -1.0274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 -1.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0965 -1.6617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 -0.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 0.7998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 1.6202 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.2620 1.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 1.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 2.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 2.9256 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.3452 3.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 2.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 3.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 3.5599 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7717 4.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 4.6399 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4978 3.9724 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3228 3.9724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 3.3050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2678 2.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 2.3488 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 1.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2463 3.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 2.1773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 5.4245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 6.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 6.7594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 6.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 6.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 7.7419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 6.5044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 5.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 5.2669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 5.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 37 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 2 0 0 0 0 39 48 1 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 1 0 0 0 0 52 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 48 57 4 0 0 0 0 51 57 4 0 0 0 0 M END > DB03415 > 3-Thiaoctanoyl-Coenzyme A > C28H49N7O17P3S2+ > 912.7766 > 912.1839 > S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-amino-2H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-pentylsulfanylethanethioate > InChI=1/C28H48N7O17P3S2/c1-4-5-6-10-56-13-19(37)57-11-9-30-18(36)7-8-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h16-17,21-23,27,38-39H,4-15H2,1-3H3,(H7-,29,30,31,32,36,40,41,42,43,44,45,46,47)/p+1/t17-,21-,22-,23+,27-/m1/s1/fC28H49N7O17P3S2/h30-31,41-42,44,46H,29H2/q+1 > CCCCCSCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)[N+]2=CN=C3C2=NCN=C3N)O)OP(=O)(O)O)O > CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)[N+]2=CN=C3C2=NCN=C3N)O)OP(=O)(O)O)O $$$$ SDF file of DB03416 Thiamin Phosphate 22 23 0 0 0 0 999 V2000 1.5525 -3.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 -2.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 -1.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 -1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 -0.5031 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3839 -0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 0.5769 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 1.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 2.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 3.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 3.6272 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.4196 4.1793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 3.0752 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7455 4.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8856 0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 -2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 -2.8570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 -3.2985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 10 18 4 0 0 0 0 7 18 4 0 0 0 0 18 19 1 0 0 0 0 5 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 2 22 4 0 0 0 0 M CHG 2 7 1 16 -1 M END > DB03416 > Thiamin Phosphate > C12H18N4O4PS+ > 345.3345 > 345.0786 > 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate > InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1 > CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O > CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O $$$$ SDF file of DB03417 1-(4-Tert-Butylcarbamoyl-Piperazine-1-Carbonyl)-3-(3-Guanidino-Propyl)-4-Oxo-Azetidine-2-Carboxylic Acid 30 30 0 0 0 0 999 V2000 0.6583 -4.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -4.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 -4.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -5.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -3.7538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -3.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 -3.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -2.5162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -0.8662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 -1.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 0.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 0.3713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 1.1963 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5478 1.6087 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5478 2.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 3.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 4.0838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 4.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 5.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 5.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 1.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 1.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 2.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 18 26 1 0 0 0 0 26 27 2 0 0 0 0 17 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END > DB03417 > 1-(4-Tert-Butylcarbamoyl-Piperazine-1-Carbonyl)-3-(3-Guanidino-Propyl)-4-Oxo-Azetidine-2-Carboxylic Acid > C18H33N7O5 > 427.4985 > 427.2543 > (2S,3R)-2-[[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]amino]-6-(diaminomethylideneamino)-3-formylhexanoic acid > InChI=1/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13-/m0/s1/f/h22-23,27H,19-20H2 > CC(C)(C)NC(=O)N1CCN(CC1)C(=O)NC(C(CCCN=C(N)N)C=O)C(=O)O > CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[C@@H]([C@@H](CCCN=C(N)N)C=O)C(=O)O $$$$ SDF file of DB03418 Diacetyldeuteroheme 45 52 0 0 0 0 999 V2000 3.0551 1.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 1.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 0.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8174 1.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 2.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 2.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 2.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 1.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 2.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 1.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 2.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 1.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 1.1498 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2589 0.4248 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 -0.9636 -0.3039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7854 -0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0773 -1.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -1.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 -2.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 -2.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 -3.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 -3.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 -4.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 -0.1645 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4586 0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 0.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 1.0781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 -0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 -0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 -1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 -1.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 -3.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 -2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 -0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 3.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 3.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 3.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 20 26 1 0 0 0 0 16 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 4 32 4 0 0 0 0 32 33 4 0 0 0 0 7 33 4 0 0 0 0 15 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 2 0 0 0 0 28 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 34 41 1 0 0 0 0 19 42 1 0 0 0 0 10 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 M CHG 2 14 1 29 1 M END > DB03418 > Diacetyldeuteroheme > C34H34N4O6 > 594.657 > 594.2478 > 4,20-bis(2-carboxyethyl)-9-acetyl-14-(1-hydroxyethenyl)-5,10,15,19-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) > InChI=1/C34H34N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,37-39H,5,7-10H2,1-4,6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-/f/h41,43H > CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C(=O)C)C)C(=C)O > CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C(=O)C)C)C(=C)O $$$$ SDF file of DB03419 Uracil 8 8 0 0 0 0 999 V2000 0.1786 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 M END > DB03419 > Uracil > C4H4N2O2 > 112.0868 > 112.0273 > 1H-pyrimidine-2,4-dione > InChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/f/h5-6H > C1=CNC(=O)NC1=O > C1=CNC(=O)NC1=O $$$$ SDF file of DB03420 2,4-Deoxy-4-Guanidino-5-N-Acetyl-Neuraminic Acid 23 23 0 0 0 0 999 V2000 1.5221 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -2.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -1.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -0.4842 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8077 -0.0717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8077 0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 1.1658 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6213 0.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -0.0717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3358 -0.4842 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3358 -1.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 -0.0717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0502 0.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 -0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 -0.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 2.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 2.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 -0.4842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -0.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 0.7533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.4842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END > DB03420 > 2,4-Deoxy-4-Guanidino-5-N-Acetyl-Neuraminic Acid > C12H22N4O7 > 334.3257 > 334.1488 > (4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > InChI=1/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h5-10,17,19-20H,2-3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,7u,8+,9+,10+/m0/s1/f/h15,21H,13-14H2 > CC(=O)NC1C(CC(OC1C(C(CO)O)O)C(=O)O)N=C(N)N > CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N $$$$ SDF file of DB03421 2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione 20 22 0 0 0 0 999 V2000 -0.8931 -2.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -1.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 -0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 -0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -1.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 2 20 1 0 0 0 0 15 20 4 0 0 0 0 M END > DB03421 > 2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione > C16H14N2O2 > 266.2946 > 266.1055 > 3-(2-phenylethyl)-2H-phthalazine-1,4-dione > InChI=1/C16H14N2O2/c19-15-13-8-4-5-9-14(13)16(20)18(17-15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)/f/h17H > C1=CC=C(C=C1)CCN2C(=O)C3=CC=CC=C3C(=O)N2 > C1=CC=C(C=C1)CCN2C(=O)C3=CC=CC=C3C(=O)N2 $$$$ SDF file of DB03422 1,3-Thiazole-4-Carboxylic Acid 8 8 0 0 0 0 999 V2000 -0.9387 1.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 -0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 -0.8169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 0.4677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 M END > DB03422 > 1,3-Thiazole-4-Carboxylic Acid > C4H3NO2S > 129.1371 > 128.9884 > 2-oxo-3H-1,3-thiazole-4-carbaldehyde > InChI=1/C4H3NO2S/c6-1-3-2-8-4(7)5-3/h1-2H,(H,5,7)/f/h5H > C1=C(NC(=O)S1)C=O > C1=C(NC(=O)S1)C=O $$$$ SDF file of DB03423 S-Adenosyl-L-Homoselenocysteine 26 28 0 0 0 0 999 V2000 3.3804 -2.5057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 -1.6853 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7992 -1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 -1.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -1.0510 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -1.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -0.9016 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0430 -0.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 0.1783 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3126 -0.4891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1376 -0.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 -1.1565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0826 -1.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 0.9630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 1.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 2.2978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 2.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 2.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 3.2804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 2.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 0.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 -0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8877 -1.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 14 23 4 0 0 0 0 17 23 4 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > DB03423 > S-Adenosyl-L-Homoselenocysteine > C14H20N6O5Se > 431.3058 > 432.066 > (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid > InChI=1/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1/f/h23H,16H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)C[Se]CCC(C(=O)O)N)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C[Se]CC[C@@H](C(=O)O)N)O)O $$$$ SDF file of DB03424 Bestatin 22 22 0 0 0 0 999 V2000 2.1759 -2.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -2.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -3.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -2.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -1.7438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0325 -1.3313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -0.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -0.0937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3965 -0.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 0.7313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0325 1.1437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 1.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 1.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 3.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 3.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 3.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -1.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -0.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1759 -1.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > DB03424 > Bestatin > C16H24N2O4 > 308.3728 > 308.1736 > (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid > InChI=1/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1/f/h18,21H > CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)O > CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O $$$$ SDF file of DB03425 2s,4r-4-Methylglutamate 11 10 0 0 0 0 999 V2000 -0.7145 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -1.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.1434 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 1 7 1 M END > DB03425 > 2s,4r-4-Methylglutamate > C6H12NO4+ > 162.1638 > 162.0766 > [(2S,4R)-2-amino-5-hydroxy-4-methyl-5-oxopentanoyl]oxidanium > InChI=1/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p+1/t3-,4+/m1/s1/fC6H12NO4/h8H,10H2/q+1 > CC(CC(C(=O)[OH2+])N)C(=O)O > C[C@H](C[C@@H](C(=O)[OH2+])N)C(=O)O $$$$ SDF file of DB03426 Digalactosyl Diacyl Glycerol (Dgdg) 66 67 0 0 0 0 999 V2000 13.6616 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9471 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2326 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5181 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8037 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0892 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3747 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9458 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5168 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -2.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 -1.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6279 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 0.9375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6279 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 2.1750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0866 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 2.5875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2300 2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 2.5875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6590 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 3.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6590 3.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 3.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2300 4.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 3.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8011 3.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 2.5875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3423 3.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 2.1750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7713 2.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 1.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7713 0.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9147 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6292 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3436 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0581 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7726 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4870 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2015 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9160 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6305 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3449 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0594 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7739 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4883 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2028 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 30 39 1 0 0 0 0 39 40 1 0 0 0 0 27 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 25 45 1 0 0 0 0 45 46 1 0 0 0 0 22 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 M END > DB03426 > Digalactosyl Diacyl Glycerol (Dgdg) > C51H96O15 > 949.2989 > 948.6749 > [(2S)-1-octadecanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoate > InChI=1/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40+,41+,44+,45+,46+,47+,48-,49+,50-,51+/m1/s1 > CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC > CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC $$$$ SDF file of DB03427 Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-D-Vinylglycine 23 22 0 0 0 0 999 V2000 3.6126 0.8269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 0.0028 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8439 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 0.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 -0.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 0.1930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6700 1.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 1.4609 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 -0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 -1.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 -0.1240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9028 -0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 0.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 1.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2937 -0.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2715 -0.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2349 -1.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 -0.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END > DB03427 > Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-D-Vinylglycine > C13H21N3O6S > 347.3873 > 347.1151 > (2S)-2-amino-6-[[(2R)-1-[[(2R)-1-hydroxy-1-oxobut-3-en-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid > InChI=1/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9-/m0/s1/f/h15-16,19,21H > C=CC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N > C=C[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N $$$$ SDF file of DB03428 SU9516 18 20 0 0 0 0 999 V2000 3.3773 0.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 0.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 1.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 1.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 1.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 0.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -0.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 -0.4306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6547 -0.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 -1.6501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 -1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 0.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 12 16 4 0 0 0 0 10 17 1 0 0 0 0 6 17 4 0 0 0 0 17 18 4 0 0 0 0 3 18 4 0 0 0 0 M END > DB03428 > SU9516 > C13H11N3O2 > 241.2453 > 241.0851 > (3Z)-3-(3H-imidazol-4-ylmethylidene)-5-methoxy-1H-indol-2-one > InChI=1/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-/f/h15-16H > COC1=CC2=C(C=C1)NC(=O)C2=CC3=CN=CN3 > COC1=CC\2=C(C=C1)NC(=O)/C2=C\C3=CN=CN3 $$$$ SDF file of DB03429 Cardiolipin 258257 0 1 0 0 0 0 0999 V2000 26.2487 -6.8450 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 21.0526 -6.8450 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 29.7128 -6.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -6.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7128 -4.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -4.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5788 -5.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -5.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8468 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 -6.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -6.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7487 -5.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5526 -7.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7487 -7.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -5.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 -8.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.3731 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5070 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0429 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1769 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2391 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6410 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0429 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1769 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1051 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7750 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9090 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3109 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9711 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9090 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9090 5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3109 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8372 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0429 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7750 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4449 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7032 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7750 6.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1769 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4449 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5692 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6410 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3109 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5788 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4352 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6410 8.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4449 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5788 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3013 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5070 8.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5788 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7128 -3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8468 -6.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4545 -6.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.8468 -5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9808 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 -7.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9745 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.7716 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.1085 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.9056 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.2550 2.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.6535 2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6477 2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0463 2.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.9649 2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.5663 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7349 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3364 2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.6376 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.8406 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0395 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.2425 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.8309 4.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.4324 3.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 3.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 4.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.3890 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.7875 1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5138 1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9123 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.7066 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.5036 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.3765 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.1735 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.1210 3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.5195 4.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 4.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.0988 1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.7003 0.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6010 0.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2024 1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.3697 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.5726 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.3075 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.5104 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.6969 5.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.2984 5.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 5.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 5.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.5229 -0.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.9215 -0.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3798 -0.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7783 -0.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.4386 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.2357 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.6444 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.4415 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.9870 5.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3856 5.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 5.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 5.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.2328 -0.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.8343 -0.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4670 -0.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0685 -0.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 43.1017 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.3047 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.5629 7.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.1644 6.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 6.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 7.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.5754 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7784 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.6569 -2.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.0554 -1.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2458 -1.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6444 -2.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 43.1707 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 43.9677 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.8531 6.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.2516 7.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 7.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 6.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.9124 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7094 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.3668 -1.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.9683 -2.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3330 -2.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9345 -1.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.8338 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.0367 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -5.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.4290 8.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.0304 8.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 8.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 8.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.8434 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.0463 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.7909 -3.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.1894 -3.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1119 -3.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5104 -3.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45.6113 -6.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45.8382 -7.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.9913 -7.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -7.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -7.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.8170 8.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.0440 8.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.1970 9.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 9.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 8.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 8.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.3837 -6.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -6.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6347 -4.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.2362 -5.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0651 -5.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6665 -4.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.3793 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5822 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 -7.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1876 -7.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9152 -6.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1181 -6.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1831 -6.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3861 -6.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0587 -5.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8626 -8.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1137 -8.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 1 17 2 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 2 18 2 0 0 0 0 3 88 1 0 0 0 0 92 3 1 1 0 0 0 4 89 1 0 0 0 0 93 4 1 6 0 0 0 5 90 1 0 0 0 0 5 94 1 0 0 0 0 6 91 1 0 0 0 0 6 95 1 0 0 0 0 7 88 2 0 0 0 0 8 89 2 0 0 0 0 9 90 2 0 0 0 0 10 91 2 0 0 0 0 11 96 1 0 0 0 0 12 97 1 0 0 0 0 13 99 1 0 0 0 0 14100 1 0 0 0 0 15256 1 0 0 0 0 16257 1 0 0 0 0 19 98 1 0 0 0 0 19258 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 20101 1 0 0 0 0 20102 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 21103 1 0 0 0 0 21104 1 0 0 0 0 22 30 1 0 0 0 0 22105 1 0 0 0 0 22106 1 0 0 0 0 23 31 1 0 0 0 0 23107 1 0 0 0 0 23108 1 0 0 0 0 24 26 1 0 0 0 0 24 32 1 0 0 0 0 24109 1 0 0 0 0 24110 1 0 0 0 0 25 27 1 0 0 0 0 25 33 1 0 0 0 0 25111 1 0 0 0 0 25112 1 0 0 0 0 26 34 1 0 0 0 0 26113 1 0 0 0 0 26114 1 0 0 0 0 27 35 1 0 0 0 0 27115 1 0 0 0 0 27116 1 0 0 0 0 28 36 1 0 0 0 0 28117 1 0 0 0 0 28118 1 0 0 0 0 29 37 1 0 0 0 0 29119 1 0 0 0 0 29120 1 0 0 0 0 30 38 1 0 0 0 0 30121 1 0 0 0 0 30122 1 0 0 0 0 31 39 1 0 0 0 0 31123 1 0 0 0 0 31124 1 0 0 0 0 32 40 1 0 0 0 0 32125 1 0 0 0 0 32126 1 0 0 0 0 33 41 1 0 0 0 0 33127 1 0 0 0 0 33128 1 0 0 0 0 34 42 1 0 0 0 0 34129 1 0 0 0 0 34130 1 0 0 0 0 35 43 1 0 0 0 0 35131 1 0 0 0 0 35132 1 0 0 0 0 36 44 1 0 0 0 0 36133 1 0 0 0 0 36134 1 0 0 0 0 37 45 1 0 0 0 0 37135 1 0 0 0 0 37136 1 0 0 0 0 38 46 1 0 0 0 0 38137 1 0 0 0 0 38138 1 0 0 0 0 39 47 1 0 0 0 0 39139 1 0 0 0 0 39140 1 0 0 0 0 40 48 1 0 0 0 0 40141 1 0 0 0 0 40142 1 0 0 0 0 41 49 1 0 0 0 0 41143 1 0 0 0 0 41144 1 0 0 0 0 42 50 1 0 0 0 0 42145 1 0 0 0 0 42146 1 0 0 0 0 43 51 1 0 0 0 0 43147 1 0 0 0 0 43148 1 0 0 0 0 44 52 1 0 0 0 0 44149 1 0 0 0 0 44150 1 0 0 0 0 45 53 1 0 0 0 0 45151 1 0 0 0 0 45152 1 0 0 0 0 46 54 1 0 0 0 0 46153 1 0 0 0 0 46154 1 0 0 0 0 47 55 1 0 0 0 0 47155 1 0 0 0 0 47156 1 0 0 0 0 48 56 1 0 0 0 0 48157 1 0 0 0 0 48158 1 0 0 0 0 49 57 1 0 0 0 0 49159 1 0 0 0 0 49160 1 0 0 0 0 50 58 1 0 0 0 0 50161 1 0 0 0 0 50162 1 0 0 0 0 51 59 1 0 0 0 0 51163 1 0 0 0 0 51164 1 0 0 0 0 52 60 1 0 0 0 0 52165 1 0 0 0 0 52166 1 0 0 0 0 53 61 1 0 0 0 0 53167 1 0 0 0 0 53168 1 0 0 0 0 54 64 1 0 0 0 0 54169 1 0 0 0 0 54170 1 0 0 0 0 55 65 1 0 0 0 0 55171 1 0 0 0 0 55172 1 0 0 0 0 56 62 1 0 0 0 0 56173 1 0 0 0 0 56174 1 0 0 0 0 57 63 1 0 0 0 0 57175 1 0 0 0 0 57176 1 0 0 0 0 58 66 1 0 0 0 0 58177 1 0 0 0 0 58178 1 0 0 0 0 59 67 1 0 0 0 0 59179 1 0 0 0 0 59180 1 0 0 0 0 60 68 1 0 0 0 0 60181 1 0 0 0 0 60182 1 0 0 0 0 61 69 1 0 0 0 0 61183 1 0 0 0 0 61184 1 0 0 0 0 62 70 1 0 0 0 0 62185 1 0 0 0 0 62186 1 0 0 0 0 63 71 1 0 0 0 0 63187 1 0 0 0 0 63188 1 0 0 0 0 64 72 1 0 0 0 0 64189 1 0 0 0 0 64190 1 0 0 0 0 65 73 1 0 0 0 0 65191 1 0 0 0 0 65192 1 0 0 0 0 66 74 1 0 0 0 0 66193 1 0 0 0 0 66194 1 0 0 0 0 67 75 1 0 0 0 0 67195 1 0 0 0 0 67196 1 0 0 0 0 68 76 1 0 0 0 0 68197 1 0 0 0 0 68198 1 0 0 0 0 69 77 1 0 0 0 0 69199 1 0 0 0 0 69200 1 0 0 0 0 70 78 1 0 0 0 0 70201 1 0 0 0 0 70202 1 0 0 0 0 71 79 1 0 0 0 0 71203 1 0 0 0 0 71204 1 0 0 0 0 72 80 1 0 0 0 0 72205 1 0 0 0 0 72206 1 0 0 0 0 73 81 1 0 0 0 0 73207 1 0 0 0 0 73208 1 0 0 0 0 74 82 1 0 0 0 0 74209 1 0 0 0 0 74210 1 0 0 0 0 75 83 1 0 0 0 0 75211 1 0 0 0 0 75212 1 0 0 0 0 76 84 1 0 0 0 0 76213 1 0 0 0 0 76214 1 0 0 0 0 77 85 1 0 0 0 0 77215 1 0 0 0 0 77216 1 0 0 0 0 78 86 1 0 0 0 0 78217 1 0 0 0 0 78218 1 0 0 0 0 79 87 1 0 0 0 0 79219 1 0 0 0 0 79220 1 0 0 0 0 80 88 1 0 0 0 0 80221 1 0 0 0 0 80222 1 0 0 0 0 81 89 1 0 0 0 0 81223 1 0 0 0 0 81224 1 0 0 0 0 82 90 1 0 0 0 0 82225 1 0 0 0 0 82226 1 0 0 0 0 83 91 1 0 0 0 0 83227 1 0 0 0 0 83228 1 0 0 0 0 84229 1 0 0 0 0 84230 1 0 0 0 0 84231 1 0 0 0 0 85232 1 0 0 0 0 85233 1 0 0 0 0 85234 1 0 0 0 0 86235 1 0 0 0 0 86236 1 0 0 0 0 86237 1 0 0 0 0 87238 1 0 0 0 0 87239 1 0 0 0 0 87240 1 0 0 0 0 92 94 1 0 0 0 0 92 96 1 0 0 0 0 92241 1 0 0 0 0 93 95 1 0 0 0 0 93 97 1 0 0 0 0 93242 1 0 0 0 0 94243 1 0 0 0 0 94244 1 0 0 0 0 95245 1 0 0 0 0 95246 1 0 0 0 0 96247 1 0 0 0 0 96248 1 0 0 0 0 97249 1 0 0 0 0 97250 1 0 0 0 0 98 99 1 0 0 0 0 98100 1 0 0 0 0 98251 1 0 0 0 0 99252 1 0 0 0 0 99253 1 0 0 0 0 100254 1 0 0 0 0 100255 1 0 0 0 0 M END > DB03429 > Cardiolipin > C81H158O17P2 > 1466.0585 > 1465.0974 > [(2R)-1-[[3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] octadecanoate > InChI=1/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t76-,77-/m1/s1/f/h87,89H > CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC > CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC $$$$ SDF file of DB03430 (2s)-Hydroxy(4-Hydroxyphenyl)Ethanenitrile 11 11 0 0 0 0 999 V2000 -0.8444 -1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -1.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5846 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 M END > DB03430 > (2s)-Hydroxy(4-Hydroxyphenyl)Ethanenitrile > C8H7NO2 > 149.1467 > 149.0477 > (2S)-2-hydroxy-2-(4-hydroxyphenyl)acetonitrile > InChI=1/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1 > C1=CC(=CC=C1C(C#N)O)O > C1=CC(=CC=C1[C@@H](C#N)O)O $$$$ SDF file of DB03431 Adenosine-5'-Diphosphate 27 29 0 0 0 0 999 V2000 0.8010 -3.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -3.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -2.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -1.4529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -1.6105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -2.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -2.9453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -2.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -0.8258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4681 -0.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 0.5090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6981 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 1.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 2.2498 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.4208 2.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 1.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 3.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 3.2059 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 4.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 2.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 3.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 0.2541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4051 0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -0.5709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4051 -1.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > DB03431 > Adenosine-5'-Diphosphate > C10H15N5O10P2 > 427.2011 > 427.0294 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21H,11H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O $$$$ SDF file of DB03432 Beta-Amino Isobutyrate 7 6 0 0 0 0 999 V2000 0.1021 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M CHG 1 6 -1 M END > DB03432 > Beta-Amino Isobutyrate > C4H8NO2- > 102.1118 > 102.0555 > (2S)-3-amino-2-methylpropanoate > InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1/fC4H8NO2/q-1 > CC(CN)C(=O)[O-] > C[C@@H](CN)C(=O)[O-] $$$$ SDF file of DB03433 {3-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic Acid 24 24 0 0 0 0 999 V2000 -0.9526 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.6156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4763 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 0.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 2.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 2.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.8594 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 0.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 1.5738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 0.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -2.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -2.8531 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 -3.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -2.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -3.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 6 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 M END > DB03433 > {3-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic Acid > C11H20N2O9P2 > 386.232 > 386.0644 > [(2R)-1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propan-2-yl] dihydrogen phosphate > InChI=1/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/t7-/m1/s1/f/h15-16,18-19H > CC1=NC=C(C(=C1O)CNCC(C)OP(=O)(O)O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CNC[C@@H](C)OP(=O)(O)O)COP(=O)(O)O $$$$ SDF file of DB03434 3[N-Morpholino]Propane Sulfonic Acid 13 13 0 0 0 0 999 V2000 1.2369 -1.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -1.7452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 -2.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -2.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.7298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 2.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 M END > DB03434 > 3[N-Morpholino]Propane Sulfonic Acid > C7H15NO4S > 209.2633 > 209.0722 > 3-morpholin-4-ylpropane-1-sulfonic acid > InChI=1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/f/h9H > C1COCCN1CCCS(=O)(=O)O > C1COCCN1CCCS(=O)(=O)O $$$$ SDF file of DB03435 Uridine-5'-Diphosphate 25 26 0 0 0 0 999 V2000 0.1664 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 -1.4816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2060 -1.2266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8734 -1.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -0.4016 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4214 -0.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 -0.8141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8886 -0.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -0.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 -0.0996 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.1261 -0.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 0.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 -0.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3636 0.6148 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 0.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 1.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 -0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8757 1.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 1.3887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 1.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > DB03435 > Uridine-5'-Diphosphate > C9H14N2O12P2 > 404.1612 > 404.0022 > [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17,19H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O $$$$ SDF file of DB03436 Gallichrome 51 56 0 0 0 0 999 V2000 1.3257 1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 2.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 4.6942 0.0000 Ga 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 2.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 1.7099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8502 1.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 -0.9474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0100 -0.2442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 -0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 -1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 -2.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -3.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1544 -3.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 -3.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 -4.1909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4254 -3.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 -3.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 -4.3732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -3.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 -4.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 -3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7226 -2.1040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 -0.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1103 -1.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -0.0044 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5490 0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 3.0524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 3.4931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 3.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 3.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 2.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -0.0495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 -0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 -0.4952 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3625 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 3.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 2.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 3.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 3.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 -0.9617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 -2.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 4 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 4 35 1 0 0 0 0 34 36 1 0 0 0 0 28 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 4 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 4 47 1 0 0 0 0 46 48 1 0 0 0 0 40 49 1 0 0 0 0 49 50 1 0 0 0 0 10 50 1 0 0 0 0 50 51 2 0 0 0 0 M END > DB03436 > Gallichrome > C27H44GaN9O12 > 756.4144 > 755.2365 > [acetyl-[3-[(2S,14S,17S)-14,17-bis[3-(acetyl-hydroxyamino)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]amino]oxygallium > InChI=1/C27H44N9O12.Ga/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21,47-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-1;+1/t19-,20-,21-;/m0./s1/f/h28-33H;/rC27H44GaN9O12/c1-16(38)35(47)10-4-7-20-26(45)34-21(8-5-11-36(48)17(2)39)27(46)33-19(9-6-12-37(49-28)18(3)40)25(44)31-14-23(42)29-13-22(41)30-15-24(43)32-20/h19-21,47-48H,4-15H2,1-3H3,(H,29,42)(H,30,41)(H,31,44)(H,32,43)(H,33,46)(H,34,45)/t19-,20-,21-/m0/s1/f/h29-34H > CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)O[Ga])CCCN(C(=O)C)O)O > CC(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)O[Ga])CCCN(C(=O)C)O)O $$$$ SDF file of DB03437 2-{1-[2-(2-Amino-Thiazol-4-Yl)-2-Methoxyimino-Acetylamino]-2-Oxo-Ethyl}-5,5-Dimethyl-Thiazolidine-4-Carboxylic Acid 26 27 0 0 0 0 999 V2000 2.3687 -1.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 -1.9297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 -1.3166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -1.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3494 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 -1.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 -0.0904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 0.5227 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4534 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0055 0.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 1.3073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3931 1.5623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 2.3873 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0605 2.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 3.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 2.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 3.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 3.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 1.9748 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 -2.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 -2.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 -3.3526 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 -3.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -4.3922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 -2.9401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 11 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 21 26 4 0 0 0 0 M END > DB03437 > 2-{1-[2-(2-Amino-Thiazol-4-Yl)-2-Methoxyimino-Acetylamino]-2-Oxo-Ethyl}-5,5-Dimethyl-Thiazolidine-4-Carboxylic Acid > C14H19N5O5S2 > 401.463 > 401.083 > (2R,4S)-2-[(1R)-1-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid > InChI=1/C14H19N5O5S2/c1-14(2)9(12(22)23)18-11(26-14)6(4-20)16-10(21)8(19-24-3)7-5-25-13(15)17-7/h4-6,9,11,18H,1-3H3,(H2,15,17)(H,16,21)(H,22,23)/b19-8-/t6-,9+,11-/m1/s1/f/h16,22H,15H2 > CC1(C(NC(S1)C(C=O)NC(=O)C(=NOC)C2=CSC(=N2)N)C(=O)O)C > CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)/C(=N\OC)/C2=CSC(=N2)N)C(=O)O)C $$$$ SDF file of DB03438 Lysophosphatidylglycerol 32 31 0 0 0 0 999 V2000 10.0522 -0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3202 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6247 -0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8926 -0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1972 0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4651 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7696 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0376 -0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -0.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 0.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 -0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 -0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -0.8717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 0.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 0.4596 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7590 1.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5277 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 0.1426 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -4.5748 -0.5894 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.3356 0.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6873 -0.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3827 0.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1148 -0.1743 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.1514 -0.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8103 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5423 -0.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 M CHG 1 25 -1 M END > DB03438 > Lysophosphatidylglycerol > C22H44O9P- > 483.5531 > 483.2723 > [(2S)-2,3-dihydroxypropyl] [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate > InChI=1/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21-/m0/s1/fC22H44O9P/q-1 > CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(CO)O)O > CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@H](CO)O)O $$$$ SDF file of DB03439 4,6-Dideoxy-4-Amino-Alpha-D-Glucose 11 11 0 0 0 0 999 V2000 0.1299 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5588 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB03439 > 4,6-Dideoxy-4-Amino-Alpha-D-Glucose > C6H13NO4 > 163.1717 > 163.0845 > (3R,4S,5S,6R)-5-amino-6-methyloxane-2,3,4-triol > InChI=1/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6?/m1/s1 > CC1C(C(C(C(O1)O)O)O)N > C[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)N $$$$ SDF file of DB03440 N-Hexadecanoylglycine 22 21 0 0 0 0 999 V2000 7.2451 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 -0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 -0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3885 0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 -0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1036 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 -0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0513 -0.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 -0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 -0.9252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1812 0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6095 0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5844 1.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3362 -0.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > DB03440 > N-Hexadecanoylglycine > C18H35NO3 > 313.4754 > 313.2617 > 2-(hexadecanoylamino)acetic acid > InChI=1/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)/f/h19,21H > CCCCCCCCCCCCCCCC(=O)NCC(=O)O > CCCCCCCCCCCCCCCC(=O)NCC(=O)O $$$$ SDF file of DB03441 2-Benzyl-3-Iodopropanoic Acid 13 13 0 0 0 0 999 V2000 -0.4946 -1.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -1.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -1.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.7615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9343 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -0.7615 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 2.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 M END > DB03441 > 2-Benzyl-3-Iodopropanoic Acid > C10H12O2 > 164.2011 > 164.0837 > (2R)-2-methyl-3-phenylpropanoic acid > InChI=1/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m1/s1/f/h11H > CC(CC1=CC=CC=C1)C(=O)O > C[C@H](CC1=CC=CC=C1)C(=O)O $$$$ SDF file of DB03442 2-[5-Hydroxy-3-Methyl-1-(2-Methyl-4-Sulfo-Phenyl)-1h-Pyrazol-4-Ylazo]-4-Sulfo-Benzoic Acid 33 35 0 0 0 0 999 V2000 -1.3291 -1.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -3.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 -3.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 -3.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -2.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -2.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 -1.3477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 -1.0928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 -0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 -0.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 0.7718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 1.3849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 2.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 2.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1829 3.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 3.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 2.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 1.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 0.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 1.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 4.1803 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 4.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 3.6283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 4.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 -0.6803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 -4.4862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -4.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 -4.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -5.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 2 0 0 0 0 12 28 4 0 0 0 0 8 28 4 0 0 0 0 28 29 1 0 0 0 0 4 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 2 0 0 0 0 M END > DB03442 > 2-[5-Hydroxy-3-Methyl-1-(2-Methyl-4-Sulfo-Phenyl)-1h-Pyrazol-4-Ylazo]-4-Sulfo-Benzoic Acid > C18H16N4O9S2 > 496.471 > 496.0359 > 2-[(2Z)-2-[3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxopyrazol-4-ylidene]hydrazinyl]-4-sulfobenzoic acid > InChI=1/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,19H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-16-/f/h24,26,29H > CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(=NNC3=C(C=CC(=C3)S(=O)(=O)O)C(=O)O)C(=N2)C > CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)/C(=N\NC3=C(C=CC(=C3)S(=O)(=O)O)C(=O)O)/C(=N2)C $$$$ SDF file of DB03443 Bis(5-Amidino-Benzimidazolyl)Methanone Zinc 27 30 0 0 0 0 999 V2000 3.6022 -2.6588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 -1.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 -1.4213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 -1.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -0.3414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -1.6763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 -1.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 -1.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 -1.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 0.4593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 2.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 0.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 -0.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -0.8212 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 3.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 3.4864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 3.4864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 4 0 0 0 0 15 23 4 0 0 0 0 23 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M END > DB03443 > Bis(5-Amidino-Benzimidazolyl)Methanone Zinc > C17H18N8O > 350.3778 > 350.1604 > bis[6-(diaminomethyl)-1H-benzimidazol-2-yl]methanone > InChI=1/C17H18N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6,14-15H,18-21H2,(H,22,24)(H,23,25)/f/h24-25H > C1=CC2=C(C=C1C(N)N)NC(=N2)C(=O)C3=NC4=C(N3)C=C(C=C4)C(N)N > C1=CC2=C(C=C1C(N)N)NC(=N2)C(=O)C3=NC4=C(N3)C=C(C=C4)C(N)N $$$$ SDF file of DB03444 (3e)-6'-Bromo-2,3'-Biindole-2',3(1h,1'h)-Dione 3-Oxime 22 25 0 0 0 0 999 V2000 0.2386 -1.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -1.6354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 -0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 0.4841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 -0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -1.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1977 1.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 2.1402 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 1.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 1.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 3 11 1 0 0 0 0 6 11 4 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 12 22 1 0 0 0 0 16 22 4 0 0 0 0 M END > DB03444 > (3e)-6'-Bromo-2,3'-Biindole-2',3(1h,1'h)-Dione 3-Oxime > C16H10BrN3O2 > 356.1735 > 354.9956 > (3Z)-6-bromo-3-[3-(hydroxyamino)indol-2-ylidene]-1H-indol-2-one > InChI=1/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,20,22H,(H,19,21)/b15-13-/f/h19H > C1=CC2=C(C(=C3C4=C(C=C(C=C4)Br)NC3=O)N=C2C=C1)NO > C1=CC2=C(/C(=C/3\C4=C(C=C(C=C4)Br)NC3=O)/N=C2C=C1)NO $$$$ SDF file of DB03445 Tazobactam Trans-Enamine Intermediate 20 20 0 0 0 0 999 V2000 0.8114 -0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 0.2690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0505 0.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 0.3482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 -0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 -0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 0.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 0.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 -0.1824 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0668 0.1899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7573 -0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 0.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 -1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 -1.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 -1.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 0.9596 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 0.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 M END > DB03445 > Tazobactam Trans-Enamine Intermediate > C10H13N4O5S- > 301.299 > 301.0607 > (2S,3S)-4-hydroxy-2-methyl-4-oxo-3-[[(E)-3-oxoprop-1-enyl]amino]-1-(triazol-1-yl)butane-2-sulfinate > InChI=1/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)(H,18,19)/p-1/b3-2+/t8-,10-/m0/s1/fC10H13N4O5S/h16H/q-1 > CC(CN1C=CN=N1)(C(C(=O)O)NC=CC=O)S(=O)[O-] > C[C@](CN1C=CN=N1)([C@H](C(=O)O)N\C=C\C=O)S(=O)[O-] $$$$ SDF file of DB03446 3-Benzylaminocarbonylphenyl-Alpha-D-Galactoside 28 30 0 0 0 0 999 V2000 -2.0924 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 -0.9134 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0924 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 0.3241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3779 0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 1.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 0.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3379 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0523 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0523 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3379 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 0.7366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8069 1.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 0.3241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2358 0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 -0.5009 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2358 -0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 3 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > DB03446 > 3-Benzylaminocarbonylphenyl-Alpha-D-Galactoside > C20H23NO7 > 389.3991 > 389.1475 > N-(phenylmethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide > InChI=1/C20H23NO7/c22-11-15-16(23)17(24)18(25)20(28-15)27-14-8-4-7-13(9-14)19(26)21-10-12-5-2-1-3-6-12/h1-9,15-18,20,22-25H,10-11H2,(H,21,26)/t15-,16+,17+,18-,20+/m1/s1/f/h21H > C1=CC=C(C=C1)CNC(=O)C2=CC(=CC=C2)OC3C(C(C(C(O3)CO)O)O)O > C1=CC=C(C=C1)CNC(=O)C2=CC(=CC=C2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O $$$$ SDF file of DB03447 Uridylyl-2'-5'-Phospho-Adenosine 39 43 0 0 0 0 999 V2000 0.3153 -5.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 -4.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -2.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 -2.9783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 -4.3132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 -2.1937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9538 -1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 -0.8588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1838 -0.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 0.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 0.8819 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.9065 1.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 0.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 1.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 1.8381 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5531 1.2860 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4669 0.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 1.6985 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0212 1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 0.5425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 2.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 2.5917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8631 3.3062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 4.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 4.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 4.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 5.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 4.0207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 -1.1138 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8908 -0.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 -1.9388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8908 -2.4237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 20 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 28 34 1 0 0 0 0 34 35 2 0 0 0 0 13 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 11 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > DB03447 > Uridylyl-2'-5'-Phospho-Adenosine > C19H24N7O12P > 573.4073 > 573.1221 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate > InChI=1/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-27)36-18(14)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1/f/h24,33H,20H2 > C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O $$$$ SDF file of DB03448 2'-Deoxyuridine 3'-Monophosphate 20 21 0 0 0 0 999 V2000 -0.1678 -2.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -2.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 -1.3052 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3197 -1.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 -0.2252 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4649 0.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 -0.6377 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7748 -0.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 0.0767 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 -0.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 0.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5998 0.7912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 0.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 0.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 1.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 1.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 1.5651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 1.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > DB03448 > 2'-Deoxyuridine 3'-Monophosphate > C9H13N2O8P > 308.1819 > 308.041 > [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate > InChI=1/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h10,15-16H > C1C(C(OC1N2C=CC(=O)NC2=O)CO)OP(=O)(O)O > C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OP(=O)(O)O $$$$ SDF file of DB03449 N-(4-(2-((3-Chlorophenylmethyl)Amino)Ethyl)Phenyl)-2-Thiophecarboxamidine 25 27 0 0 0 0 999 V2000 -1.7293 -4.5823 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -4.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -5.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 -4.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -4.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1396 -3.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 -2.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 -2.0569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 -0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 0.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 1.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 1.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 2.4793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 3.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7938 2.9209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 3.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 4.1320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 5.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2168 4.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 1.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -3.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 18 22 4 0 0 0 0 14 23 4 0 0 0 0 23 24 4 0 0 0 0 11 24 4 0 0 0 0 6 25 4 0 0 0 0 2 25 4 0 0 0 0 M END > DB03449 > N-(4-(2-((3-Chlorophenylmethyl)Amino)Ethyl)Phenyl)-2-Thiophecarboxamidine > C20H20ClN3S > 369.9109 > 369.1066 > N'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]thiophene-2-carboximidamide > InChI=1/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)/f/h22H2/b24-20- > C1=CC(=CC(=C1)Cl)CNCCC2=CC=C(C=C2)N=C(C3=CC=CS3)N > C1=CC(=CC(=C1)Cl)CNCCC2=CC=C(C=C2)N=C(C3=CC=CS3)N $$$$ SDF file of DB03450 Cephalothin Group 26 27 0 0 0 0 999 V2000 -0.0155 -4.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 -3.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -2.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -2.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 -0.7938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0998 -0.1807 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9068 -0.3522 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 -1.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1551 0.6040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3969 1.2170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 2.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 2.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 3.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 3.6543 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 4.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 4.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 4.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 0.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 -2.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 -2.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 -2.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 17 21 4 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 7 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > DB03450 > Cephalothin Group > C14H16N2O4S2 > 340.4178 > 340.0551 > (2R)-5-methyl-2-[(1R)-2-oxo-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid > InChI=1/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/t10-,13-/m1/s1/f/h15,19H > CC1=C(NC(SC1)C(C=O)NC(=O)CC2=CC=CS2)C(=O)O > CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)CC2=CC=CS2)C(=O)O $$$$ SDF file of DB03451 1alpha,25-Dihydroxyl-20-Epi-22-Oxa-24,26,27-Trihomovitamin D3 33 35 0 0 0 0 999 V2000 3.8797 -2.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 -2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 -3.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 -4.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -3.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 -4.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 -3.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 -2.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 -2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 -1.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 -1.5109 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5593 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 -0.7262 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2228 -0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 0.3537 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7613 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 -0.4713 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1055 -1.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 1.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 2.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 3.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 4.0662 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3822 4.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 4.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 4.0662 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4757 4.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 3.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 2.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 25 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > DB03451 > 1alpha,25-Dihydroxyl-20-Epi-22-Oxa-24,26,27-Trihomovitamin D3 > C29H48O4 > 460.689 > 460.3553 > (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol > InChI=1/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1 > CCC(CC)(CCCOC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O > CCC(CC)(CCCO[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O $$$$ SDF file of DB03452 3-Trimethylsilylsuccinic Acid 12 11 0 0 0 0 999 V2000 -1.6076 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.5156 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 0.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.1031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5359 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB03452 > 3-Trimethylsilylsuccinic Acid > C7H14O4Si > 190.2692 > 190.0661 > 2-trimethylsilylbutanedioic acid > InChI=1/C7H14O4Si/c1-12(2,3)5(7(10)11)4-6(8)9/h5H,4H2,1-3H3,(H,8,9)(H,10,11)/f/h8,10H > C[Si](C)(C)C(CC(=O)O)C(=O)O > C[Si](C)(C)C(CC(=O)O)C(=O)O $$$$ SDF file of DB03453 (R)-N-[2-[1-(Aminoiminomethyl)-3-Piperidinyl]-1-Oxoethyl]-4-(Phenylethynyl)-L-Phenylalanine Methylester 33 35 0 0 0 0 999 V2000 0.8011 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 -1.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3423 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 4.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 4.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -3.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8011 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -3.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -3.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 3 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END > DB03453 > (R)-N-[2-[1-(Aminoiminomethyl)-3-Piperidinyl]-1-Oxoethyl]-4-(Phenylethynyl)-L-Phenylalanine Methylester > C26H30N4O3 > 446.5414 > 446.2318 > methyl (2S)-2-[[2-[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate > InChI=1/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m1/s1/f/h27,29H,28H2/b27-26+ > COC(=O)C(CC1=CC=C(C=C1)C#CC2=CC=CC=C2)NC(=O)CC3CCCN(C3)C(=N)N > COC(=O)[C@H](CC1=CC=C(C=C1)C#CC2=CC=CC=C2)NC(=O)C[C@H]3CCCN(C3)C(=N)N $$$$ SDF file of DB03454 3-Methyl-Benzene-1,2-Diol 9 9 0 0 0 0 999 V2000 0.3175 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 8 9 1 0 0 0 0 M END > DB03454 > 3-Methyl-Benzene-1,2-Diol > C7H8O2 > 124.1372 > 124.0524 > 3-methylbenzene-1,2-diol > InChI=1/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 > CC1=C(C(=CC=C1)O)O > CC1=C(C(=CC=C1)O)O $$$$ SDF file of DB03455 (1h-Indol-3-Yl)-(2-Mercapto-Ethoxyimino)-Acetic Acid 18 19 0 0 0 0 999 V2000 -1.1246 -0.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 -0.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 -1.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 -0.2425 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0414 -0.4140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 -1.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 -1.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -2.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 -2.3263 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 1.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 1.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 1.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 10 18 4 0 0 0 0 13 18 4 0 0 0 0 M END > DB03455 > (1h-Indol-3-Yl)-(2-Mercapto-Ethoxyimino)-Acetic Acid > C12H14N2O3S > 266.3162 > 266.0725 > (2R)-2-(1H-indol-3-yl)-2-(2-sulfanylethoxyamino)acetic acid > InChI=1/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/t11-/m1/s1/f/h15H > C1=CC=C2C(=C1)C(=CN2)C(C(=O)O)NOCCS > C1=CC=C2C(=C1)C(=CN2)[C@H](C(=O)O)NOCCS $$$$ SDF file of DB03456 N2-[(Benzyloxy)Carbonyl]-N1-[(3s)-1-Cyanopyrrolidin-3-Yl]-L-Leucinamide 26 27 0 0 0 0 999 V2000 -1.3956 1.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6506 0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4575 0.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 -0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 0.1528 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2605 -0.4602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 -1.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -1.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 -2.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 -3.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 -4.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -4.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 -4.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 -3.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 -3.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 1.1090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 2.3352 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4509 2.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 3.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 3.6701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 4.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 5.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 3 0 0 0 0 M END > DB03456 > N2-[(Benzyloxy)Carbonyl]-N1-[(3s)-1-Cyanopyrrolidin-3-Yl]-L-Leucinamide > C19H26N4O3 > 358.4347 > 358.2005 > phenylmethyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate > InChI=1/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1/f/h21-22H > CC(C)CC(C(=O)NC1CCN(C1)C#N)NC(=O)OCC2=CC=CC=C2 > CC(C)C[C@@H](C(=O)N[C@@H]1CCN(C1)C#N)NC(=O)OCC2=CC=CC=C2 $$$$ SDF file of DB03457 2,3-Propandiol 5 4 0 0 0 0 999 V2000 -0.1247 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -0.0540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0602 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > DB03457 > 2,3-Propandiol > C3H8O2 > 76.0944 > 76.0524 > (2R)-propane-1,2-diol > InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1 > CC(CO)O > C[C@H](CO)O $$$$ SDF file of DB03458 N(4)-adenosyl-N(4)-methyl-2,4-diaminobutanoic acid 50 52 0 1 0 0 0 0 0999 V2000 5.9405 0.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 1.0403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9209 2.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2137 1.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.7220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.7140 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6783 -2.3314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0952 3.4731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.5359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9917 1.8466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4025 1.0386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9889 0.2286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3880 1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7679 0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1980 2.4784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 2.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.6357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8227 2.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0299 2.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.2582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.5778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0404 1.3787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8332 1.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1512 0.6555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8317 0.1026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3846 0.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6321 2.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5293 3.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5974 3.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4869 2.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 14 2 1 6 0 0 0 2 36 1 0 0 0 0 15 3 1 6 0 0 0 3 37 1 0 0 0 0 4 26 1 0 0 0 0 4 50 1 0 0 0 0 5 26 2 0 0 0 0 16 6 1 1 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 8 20 2 0 0 0 0 8 23 1 0 0 0 0 9 19 2 0 0 0 0 9 27 1 0 0 0 0 24 10 1 6 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 25 1 0 0 0 0 11 27 2 0 0 0 0 12 25 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 1 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 27 47 1 0 0 0 0 M END > DB03458 > N(4)-adenosyl-N(4)-methyl-2,4-diaminobutanoic acid > C15H23N7O5 > 381.387 > 381.1761 > (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid > InChI=1/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1/f/h25H,17H2 > CN(CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O > CN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O $$$$ SDF file of DB03459 N-(Phosphonacetyl)-L-Aspartic Acid 16 15 0 0 0 0 999 V2000 2.0809 0.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 -0.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 -0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -0.1212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1363 -0.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -0.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 0.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 -0.5295 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 -1.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 0.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 -0.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 0.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 1.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 1.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB03459 > N-(Phosphonacetyl)-L-Aspartic Acid > C6H10NO8P > 255.1193 > 255.0144 > (2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid > InChI=1/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1/f/h7,9,11,13-14H > C(C(C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O > C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O $$$$ SDF file of DB03460 Violaxanthin 44 47 0 0 0 0 999 V2000 -1.7485 1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0306 1.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 1.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 0.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 -1.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 -0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 -2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -2.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 -3.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -3.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 -3.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 -4.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 -5.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 -5.8210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5455 -6.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 -6.6547 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0074 -7.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 -7.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 -6.6287 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3630 -7.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 -5.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 -4.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -4.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 2.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 2.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 3.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 4.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1466 3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 4.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 5.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 5.8947 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8242 6.7206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 6.4962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8293 7.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 6.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5661 5.2695 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.3592 5.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 4.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0062 4.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4392 4.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2801 5.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 34 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 M END > DB03460 > Violaxanthin > C40H56O4 > 600.8702 > 600.4179 > (1S,4S,6R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-4-ol > InChI=1/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 > CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C > C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]12C(C[C@@H](C[C@]1(O2)C)O)(C)C)\C=C\C=C(/C)\C=C\[C@]34C(C[C@@H](C[C@]3(O4)C)O)(C)C $$$$ SDF file of DB03461 2'-Monophosphoadenosine 5'-Diphosphoribose 48 52 0 0 0 0 999 V2000 6.5863 1.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0116 1.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 2.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8367 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 1.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1873 0.7615 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9869 0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9686 -0.0304 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1941 -0.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2256 -1.1366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6354 -1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -1.3475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -1.8706 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.7121 -2.5670 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9323 -1.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 -2.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3073 -2.0978 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.5784 -2.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -1.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 -1.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -0.6265 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0719 0.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 0.2175 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1889 -0.5753 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9473 -0.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 -0.5881 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 -1.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 -0.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4433 -0.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -1.0749 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6557 -1.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 1.0730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 1.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 2.4256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 2.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 2.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 1.8130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 2.1878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 0.9353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 -1.3629 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2959 -2.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4785 -0.6787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3034 -0.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 27 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 26 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 1 0 0 0 0 39 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 35 44 4 0 0 0 0 38 44 4 0 0 0 0 12 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 10 47 1 0 0 0 0 47 48 1 0 0 0 0 M CHG 2 8 1 16 -1 M END > DB03461 > 2'-Monophosphoadenosine 5'-Diphosphoribose > C21H29N7O17P3+ > 744.4129 > 744.0833 > [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H29N7O17P3/h33-34,36,38H,22-23H2/q+1 > C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N > C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N $$$$ SDF file of DB03462 Thymine 9 9 0 0 0 0 999 V2000 0.1588 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > DB03462 > Thymine > C5H6N2O2 > 126.1133 > 126.0429 > 5-methyl-1H-pyrimidine-2,4-dione > InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)/f/h6-7H > CC1=CNC(=O)NC1=O > CC1=CNC(=O)NC1=O $$$$ SDF file of DB03463 Para-Xylene 8 8 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 2 8 4 0 0 0 0 M END > DB03463 > Para-Xylene > C8H10 > 106.165 > 106.0783 > 1,4-dimethylbenzene > InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 > CC1=CC=C(C=C1)C > CC1=CC=C(C=C1)C $$$$ SDF file of DB03464 Formycin-5'-Monophosphate 23 25 0 0 0 0 999 V2000 -1.8749 -3.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 -2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -1.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 -0.6310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 -1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 -1.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 -2.1234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -1.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 -0.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -0.0039 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6638 0.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 1.0760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3312 1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 1.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 1.7103 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 2.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2373 1.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4198 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 1.3310 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3758 2.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 0.6635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4308 0.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB03464 > Formycin-5'-Monophosphate > C10H14N5O7P > 347.2212 > 347.0631 > [(2R,3S,4R,5S)-5-(7-amino-2H-pyrazolo[5,4-e]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/t3-,7-,8-,9+/m1/s1/f/h14,18-19H,11H2 > C1=NC2=C(NN=C2C(=N1)N)C3C(C(C(O3)COP(=O)(O)O)O)O > C1=NC2=C(NN=C2C(=N1)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB03465 2-Phospho-D-Glyceric Acid 11 10 0 0 0 0 999 V2000 -0.8947 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3355 -0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 -0.1639 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 0.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 -0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03465 > 2-Phospho-D-Glyceric Acid > C3H7O7P > 186.0572 > 185.9929 > (2R)-3-hydroxy-2-phosphonooxypropanoic acid > InChI=1/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1/f/h5,7-8H > C(C(C(=O)O)OP(=O)(O)O)O > C([C@H](C(=O)O)OP(=O)(O)O)O $$$$ SDF file of DB03466 BMS184394 57 60 0 1 0 0 0 0 0999 V2000 6.3923 -1.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5321 0.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6661 2.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.8459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2641 -0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 0.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8880 -0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8960 1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8001 0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7961 -0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6661 1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.2141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.9044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.5706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -1.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -2.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -2.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 2.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 2.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 1.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 2.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 1.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 -1.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 -2.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 -1.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7322 0.9628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1383 1.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8785 -1.5139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8912 1.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3306 -0.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0691 0.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18 1 1 6 0 0 0 1 50 1 0 0 0 0 2 29 1 0 0 0 0 2 57 1 0 0 0 0 3 29 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 2 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 24 2 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 56 1 0 0 0 0 M END > DB03466 > BMS184394 > C26H28O3 > 388.4987 > 388.2038 > 6-[(S)-hydroxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid > InChI=1/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1/f/h28H > CC1(CCC(C2=C1C=CC(=C2)C(C3=CC4=C(C=C3)C=C(C=C4)C(=O)O)O)(C)C)C > CC1(CCC(C2=C1C=CC(=C2)[C@H](C3=CC4=C(C=C3)C=C(C=C4)C(=O)O)O)(C)C)C $$$$ SDF file of DB03467 Naringenin 20 22 0 0 0 0 999 V2000 3.3223 -1.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 -1.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 -0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 -0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -1.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 -1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -0.0619 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4644 0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 2.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 2.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 -0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1079 -0.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 -0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -0.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 12 19 4 0 0 0 0 19 20 1 0 0 0 0 8 20 1 0 0 0 0 M END > DB03467 > Naringenin > C15H12O5 > 272.2528 > 272.0685 > (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one > InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 > C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O > C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O $$$$ SDF file of DB03468 1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide 14 15 0 0 0 0 999 V2000 1.8925 0.1546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -0.5598 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 -1.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -0.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 4 0 0 0 0 13 14 4 0 0 0 0 5 14 4 0 0 0 0 M END > DB03468 > 1,2,3,4-Tetrahydro-Isoquinoline-7-Sulfonic Acid Amide > C9H12N2O2S > 212.2688 > 212.0619 > 1,2,3,4-tetrahydroisoquinoline-7-sulfonamide > InChI=1/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)/f/h10H2 > C1CNCC2=C1C=CC(=C2)S(=O)(=O)N > C1CNCC2=C1C=CC(=C2)S(=O)(=O)N $$$$ SDF file of DB03469 Heme D 49 56 0 0 0 0 999 V2000 2.8317 0.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 0.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 3.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 4.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 0.5211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8898 -0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5404 -0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -0.9345 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5945 -1.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 -2.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 -1.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 -0.7707 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7131 -0.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 0.4804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 -0.1808 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 1.4120 -0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 -0.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 -1.7087 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2137 -1.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 -2.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -2.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 -2.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -3.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 -2.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 -2.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 -1.7068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9114 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 -2.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 -2.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 -3.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 -3.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8493 1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 2.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 3.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 3.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 4.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 4.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 9 24 1 0 0 0 0 24 25 1 0 0 0 0 12 25 1 0 0 0 0 16 25 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 17 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 13 42 4 0 0 0 0 42 43 1 0 0 0 0 42 44 4 0 0 0 0 11 44 4 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 M CHG 2 16 1 20 1 M END > DB03469 > Heme D > C34H32FeN4O10 > 712.4837 > 712.1468 > 10,14-bis(2-carboxyethyl)-4,19-bis(carboxymethyl)-4,9,15,19-tetramethyl-5,20-dioxo-2$l^{5},22$l^{5},23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),7,9,11,13,15,17,21-nonaene-2,22-bis(ylium) > InChI=1/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12H,5-8,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/t33-,34-;/m1./s1/fC34H32N4O10.Fe/h39,41,43,45H;/q-2;m/b19-9-,20-11-,21-10-,22-10-,23-9-,24-12-,25-11-,26-12-; > CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(C(=O)C(=N4)C=C5C(C(=O)C(=N5)C=C1[N-]2)(C)CC(=O)O)(C)CC(=O)O)C)CCC(=O)O)CCC(=O)O.[Fe+2] > CC1=C(C2=CC3=C(C(=C([N-]3)C=C4[C@@](C(=O)C(=N4)C=C5[C@@](C(=O)C(=N5)C=C1[N-]2)(C)CC(=O)O)(C)CC(=O)O)C)CCC(=O)O)CCC(=O)O.[Fe+2] $$$$ SDF file of DB03470 Trypanothione 48 47 0 0 0 0 999 V2000 10.3763 0.8499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3619 0.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.6403 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9331 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2116 -0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1971 -1.1748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5044 0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7828 -0.3250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7684 -1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4755 -1.5748 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0901 0.9249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3541 -0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 -1.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 -0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9254 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9109 1.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0757 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0901 -0.9249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7828 0.3250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.7684 1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4755 1.5748 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5044 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2116 0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1971 1.1748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9331 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6403 0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3619 -0.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -10.3763 -0.8499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0690 0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0546 1.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7906 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0690 -0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0546 -1.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7906 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 2 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 M END > DB03470 > Trypanothione > C27H49N9O10S2 > 723.8623 > 723.3044 > (2S)-2-amino-5-[[(2R)-1-[[2-[4-[3-[[2-[[(2R)-2-[[(4S)-4-amino-5-hydroxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propylamino]butylamino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1/f/h31-36,43,45H > C(CCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N > C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N $$$$ SDF file of DB03471 6-Phenyl-4(R)-(7-Phenyl-Heptanoylamino)-Hexanoic Acid 29 30 0 0 0 0 999 V2000 -3.0303 0.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0303 0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7448 1.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 1.3940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8869 2.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 3.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 3.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 4.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 5.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 4.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 3.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 0.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -0.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 -0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 -1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 -1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -2.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -3.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 -3.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 -4.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -5.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 -4.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 -3.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -3.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 M END > DB03471 > 6-Phenyl-4(R)-(7-Phenyl-Heptanoylamino)-Hexanoic Acid > C25H33NO3 > 395.5344 > 395.246 > (4R)-6-phenyl-4-(7-phenylheptanoylamino)hexanoic acid > InChI=1/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/t23-/m1/s1/f/h26,28H > C1=CC=C(C=C1)CCCCCCC(=O)NC(CCC2=CC=CC=C2)CCC(=O)O > C1=CC=C(C=C1)CCCCCCC(=O)N[C@H](CCC2=CC=CC=C2)CCC(=O)O $$$$ SDF file of DB03472 Cyclohexyl-Hexyl-Beta-D-Maltoside 35 37 0 0 0 0 999 V2000 -2.2047 -0.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 0.7896 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2047 1.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 2.0271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4902 2.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 2.0271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7757 1.2021 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4902 0.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 0.7896 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0612 -0.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 1.2021 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3677 0.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 -0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 -1.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -1.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -3.7479 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7966 -4.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -4.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -5.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 -4.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 -4.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 2.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 2.4396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0612 3.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 3.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 2.4396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9191 3.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 2.0271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3481 2.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 1.2021 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3481 0.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 12 26 1 0 0 0 0 26 27 1 0 0 0 0 7 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 3 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > DB03472 > Cyclohexyl-Hexyl-Beta-D-Maltoside > C24H44O11 > 508.5996 > 508.2884 > (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(6-cyclohexylhexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C24H44O11/c25-12-15-17(27)18(28)20(30)24(33-15)35-22-16(13-26)34-23(21(31)19(22)29)32-11-7-2-1-4-8-14-9-5-3-6-10-14/h14-31H,1-13H2/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1 > C1CCC(CC1)CCCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O > C1CCC(CC1)CCCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O $$$$ SDF file of DB03473 N5-Methylglutamine 11 10 0 0 0 0 999 V2000 2.6633 -0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9173 -0.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 0.8329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -0.2242 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9987 -1.0464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 0.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 1.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -0.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03473 > N5-Methylglutamine > C6H11N2O3- > 159.1631 > 159.077 > (2S)-2-amino-5-methylamino-5-oxopentanoate > InChI=1/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1/fC6H11N2O3/h8H/q-1 > CNC(=O)CCC(C(=O)[O-])N > CNC(=O)CC[C@@H](C(=O)[O-])N $$$$ SDF file of DB03474 Reactive Red 1 Dye 40 43 0 0 0 0 999 V2000 2.7150 -3.2794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -2.0419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -0.8044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -0.8044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.8044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 0.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 1.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 0.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 0.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7152 0.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 -0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7152 -1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 -0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 -1.2169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8738 -0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6988 -1.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -1.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 1.6706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 0.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 2.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 2.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 1.6706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 2.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 0.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 2.0831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -2.0419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 2 0 0 0 0 16 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 9 31 4 0 0 0 0 13 31 4 0 0 0 0 15 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 2 0 0 0 0 11 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 36 39 2 0 0 0 0 7 40 4 0 0 0 0 2 40 4 0 0 0 0 M END > DB03474 > Reactive Red 1 Dye > C19H16N8O10S3 > 612.5729 > 612.0152 > (3Z)-5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-oxo-3-[(2-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid > InChI=1/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,26H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-15-/f/h22,29,32,35H,20-21H2 > C1=CC=C(C(=C1)NN=C2C(=CC3=CC(=CC(=C3C2=O)NC4=NC(=NC(=N4)N)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O > C1=CC=C(C(=C1)N/N=C/2\C(=CC3=CC(=CC(=C3C2=O)NC4=NC(=NC(=N4)N)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O $$$$ SDF file of DB03475 1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One 25 26 0 0 0 0 999 V2000 -2.4163 -0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 0.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 -0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2503 -1.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3017 -1.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3637 -0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 0.6430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5186 0.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 1.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 1.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 1.6273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 2.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -2.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 -3.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 -2.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 9 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END > DB03475 > 1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One > C18H26N2O5 > 350.4094 > 350.1842 > 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid > InChI=1/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)/f/h24H > CCC(CC)NC1=C(C=CC(=C1)C(=O)O)N2C(=O)CCC2(CO)CO > CCC(CC)NC1=C(C=CC(=C1)C(=O)O)N2C(=O)CCC2(CO)CO $$$$ SDF file of DB03476 Trans-6-(2-Phenylcyclopropyl)-Naphthalene-2-Carboxamidine 22 25 0 0 0 0 999 V2000 3.3665 -1.6637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0809 -0.4262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 0.8113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3329 1.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 0.8113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4598 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8888 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8888 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4598 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 M END > DB03476 > Trans-6-(2-Phenylcyclopropyl)-Naphthalene-2-Carboxamidine > C20H18N2 > 286.3703 > 286.147 > 6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide > InChI=1/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1/f/h21H,22H2/b21-20- > C1C(C1C2=CC3=C(C=C2)C=C(C=C3)C(=N)N)C4=CC=CC=C4 > C1[C@H]([C@@H]1C2=CC3=C(C=C2)C=C(C=C3)C(=N)N)C4=CC=CC=C4 $$$$ SDF file of DB03477 1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole 26 28 0 0 0 0 999 V2000 0.3967 -3.0857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 -2.8308 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -2.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 -3.6154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 -2.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -1.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 -0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4301 -0.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -1.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 0.3077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 0.5626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 1.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 1.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 1.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3281 0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 0.9751 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 2.5400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 1.2051 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 2.3575 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 11 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 16 22 4 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 M END > DB03477 > 1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole > C16H11BrF3N3O2S > 446.2417 > 444.9707 > 4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide > InChI=1/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)/f/h21H2 > C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)Br > C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)Br $$$$ SDF file of DB03478 2'-O-Acetyl Adenosine-5-Diphosphoribose 39 42 0 0 0 0 999 V2000 5.0329 -2.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 -2.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -2.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 -1.3243 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1874 -0.5706 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5999 0.1438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 -0.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 -1.4638 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4418 -1.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 -1.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -1.6500 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.3562 -2.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6851 -0.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -1.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4005 -1.5007 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.8854 -2.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0844 -0.8332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -1.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 0.2897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6491 1.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 1.3696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9187 0.7022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7437 0.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 0.0347 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6887 -0.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 2.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2038 2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 3.4891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1878 3.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1878 4.4717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 3.2342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1878 1.9967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9099 -1.8763 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9961 -2.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 1 0 0 0 0 32 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 28 37 4 0 0 0 0 31 37 4 0 0 0 0 9 38 1 0 0 0 0 5 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > DB03478 > 2'-O-Acetyl Adenosine-5-Diphosphoribose > C17H26N5O15P2+ > 602.3604 > 602.0901 > [(2S,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-amino-2H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate > InChI=1/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h5,7-8,10-13,16-17,24-27H,2-4H2,1H3,(H3-,18,19,28,29,30,31)/p+1/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1/fC17H26N5O15P2/h28,30H,18H2/q+1 > CC(=O)OC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)[N+]3=CN=C4C3=NCN=C4N)O)O)O > CC(=O)O[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)[N+]3=CN=C4C3=NCN=C4N)O)O)O $$$$ SDF file of DB03479 8,9,10-Trihydroxy-7-Hydroxymethyl-3-Methyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione 18 19 0 0 0 0 999 V2000 -0.1413 -2.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 -1.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 -1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 -1.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 -0.4721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 -0.2172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6657 0.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 1.1806 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9628 1.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 1.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 1.3521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6512 2.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 0.7390 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7552 0.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -0.0456 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2454 -0.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 -0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 -0.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > DB03479 > 8,9,10-Trihydroxy-7-Hydroxymethyl-3-Methyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione > C9H14N2O7 > 262.2167 > 262.0801 > (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-3-methyl-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione > InChI=1/C9H14N2O7/c1-11-7(16)9(10-8(11)17)6(15)5(14)4(13)3(2-12)18-9/h3-6,12-15H,2H2,1H3,(H,10,17)/t3-,4-,5+,6-,9+/m1/s1/f/h10H > CN1C(=O)C2(C(C(C(C(O2)CO)O)O)O)NC1=O > CN1C(=O)[C@@]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC1=O $$$$ SDF file of DB03480 Brequinar Analog 27 30 0 0 0 0 999 V2000 0.3175 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -1.3750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 -2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 3 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 19 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 M END > DB03480 > Brequinar Analog > C23H16FNO2 > 357.377 > 357.1165 > 6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid > InChI=1/C23H16FNO2/c1-14-21(23(26)27)19-13-18(24)11-12-20(19)25-22(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,27)/f/h26H > CC1=C(N=C2C=CC(=CC2=C1C(=O)O)F)C3=CC=C(C=C3)C4=CC=CC=C4 > CC1=C(N=C2C=CC(=CC2=C1C(=O)O)F)C3=CC=C(C=C3)C4=CC=CC=C4 $$$$ SDF file of DB03481 5,10-Dimethylene Tetrahydromethanopterin 54 58 0 0 0 0 999 V2000 6.1354 -3.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1354 -2.9452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8499 -2.5327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8499 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1354 -1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 -1.7077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6364 -1.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 -2.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6364 -2.7877 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3814 -3.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 -2.5327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3264 -2.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 -1.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 -1.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 -2.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 -2.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 -1.4058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8514 -0.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -1.4058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7986 -2.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 -0.6913 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3861 0.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 -0.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0361 0.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 0.0232 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3460 0.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1306 0.4357 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7981 0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7118 1.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 2.2260 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -5.8642 1.5586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8943 2.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0467 2.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9605 3.5314 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.6279 4.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5417 4.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2091 5.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9628 4.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1229 6.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 3.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 3.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1205 4.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1306 -0.3893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7981 -0.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 -0.6443 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0911 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 -2.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 -2.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1354 -0.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 -0.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8499 -0.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5644 -0.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5644 -1.2952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2789 -0.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 34 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 27 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 25 45 1 0 0 0 0 45 46 1 0 0 0 0 15 47 4 0 0 0 0 47 48 4 0 0 0 0 12 48 4 0 0 0 0 5 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 4 53 1 0 0 0 0 52 54 1 0 0 0 0 M END > DB03481 > 5,10-Dimethylene Tetrahydromethanopterin > C26H39N6O12P > 658.5946 > 658.2364 > [(2R,3S,4R,5S)-5-[(2S,3S,4S)-5-[4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-4,5,6,6a,7,9-hexahydroimidazo[3,4-f]pteridin-8-yl]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C26H39N6O12P/c1-11-18-12(2)31(10-32(18)19-23(28-11)29-26(27)30-24(19)38)14-5-3-13(4-6-14)7-15(33)20(35)16(34)8-42-25-22(37)21(36)17(44-25)9-43-45(39,40)41/h3-6,11-12,15-18,20-22,25,33-37H,7-10H2,1-2H3,(H2,39,40,41)(H4,27,28,29,30,38)/t11-,12+,15-,16-,17+,18+,20-,21+,22+,25-/m0/s1/f/h28-29,39-40H,27H2 > CC1C2C(N(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)CC(C(C(COC5C(C(C(O5)COP(=O)(O)O)O)O)O)O)O)C > C[C@H]1[C@@H]2[C@H](N(CN2C3=C(N1)NC(=NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O)C $$$$ SDF file of DB03482 8-Demethyl-8-Dimethylamino-Flavin-Adenine-Dinucleotide 55 60 0 0 0 0 999 V2000 3.3417 -4.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 -3.6204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 -2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9206 -3.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 -3.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 -3.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 -3.3216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 -2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 -2.1656 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3394 -2.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 -1.3451 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0908 -0.8602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 -1.0096 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1793 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 0.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 0.9669 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.2585 0.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 1.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 1.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 2.2724 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.3418 2.9398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 1.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 2.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 2.9066 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2317 3.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 3.9866 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5013 3.3191 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3263 3.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 2.6517 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2713 1.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 4.7712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 5.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 6.1061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 5.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 6.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 7.0886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4848 5.8511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4848 5.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 4.6136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 5.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9216 -3.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 -3.1723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 -3.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 -3.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4289 -4.3283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7615 -4.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 -5.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 -4.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 -4.9626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 -4.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -5.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8344 -4.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 -5.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 1 0 0 0 0 37 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 33 42 4 0 0 0 0 36 42 4 0 0 0 0 7 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 43 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 6 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 4 54 4 0 0 0 0 54 55 1 0 0 0 0 M END > DB03482 > 8-Demethyl-8-Dimethylamino-Flavin-Adenine-Dinucleotide > C28H36N10O15P2 > 814.591 > 814.1837 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4S)-5-(8-dimethylamino-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/t15-,16+,17+,20-,21+,22+,27+/m0/s1/f/h35,46,48H,29H2 > CC1=CC2=C(C=C1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O > CC1=CC2=C(C=C1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O $$$$ SDF file of DB03483 4-Benzoylamino-4-{1-{1-Carbamoyl-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-Butyric Acid 54 56 0 0 0 0 999 V2000 1.1511 1.1076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 2.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 1.1076 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9923 1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 2.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 2.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 3.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 3.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 2.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 4.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 4.8201 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 4.8201 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 5.6451 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 5.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 5.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 6.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 0.2826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 0.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -0.9549 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2778 -1.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 -0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 -0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 -1.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 -0.4318 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 0.9971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 0.6951 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 -0.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 1.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5647 1.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -1.3674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -2.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -2.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 -2.6049 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5800 -2.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -2.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -2.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -1.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 -2.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 -3.4299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -3.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -3.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -4.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 -5.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 -5.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -6.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -5.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -5.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 22 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 40 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 49 54 4 0 0 0 0 M END > DB03483 > 4-Benzoylamino-4-{1-{1-Carbamoyl-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-Butyric Acid > C32H34F4N4O12P2 > 804.5731 > 804.1585 > (4S)-5-[[(2S)-1-[[(2S)-1-amino-3-[4-(difluoro-phosphonomethyl)phenyl]-1-oxopropan-2-yl]amino]-3-[4-(difluoro-phosphonomethyl)phenyl]-1-oxopropan-2-yl]amino]-4-(benzoylamino)-5-oxopentanoic acid > InChI=1/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m0/s1/f/h38-41,47-48,50-51H,37H2 > C1=CC=C(C=C1)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)NC(CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)C(=O)N > C1=CC=C(C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)C(=O)N $$$$ SDF file of DB03484 L-Alpha-Glycerophosphorylethanolamine 13 12 0 0 0 0 999 V2000 2.9192 0.8793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 -0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -0.5496 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.4442 -1.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 -0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6183 0.1649 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0308 -0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 0.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB03484 > L-Alpha-Glycerophosphorylethanolamine > C5H14NO6P > 215.1415 > 215.0559 > 2-aminoethyl [(2R)-2,3-dihydroxypropyl] hydrogen phosphate > InChI=1/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m1/s1/f/h9H > C(COP(=O)(O)OCC(CO)O)N > C(COP(=O)(O)OC[C@@H](CO)O)N $$$$ SDF file of DB03485 Alpha-D-Fucose 11 11 0 0 0 0 999 V2000 0.1299 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5588 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 -0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB03485 > Alpha-D-Fucose > C6H12O5 > 164.1565 > 164.0685 > (2S,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol > InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1 > CC1C(C(C(C(O1)O)O)O)O > C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O $$$$ SDF file of DB03486 Phosphomethylphosphonic Acid Guanosyl Ester 28 30 0 0 0 0 999 V2000 2.1503 -1.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 -1.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -1.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -1.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -1.5586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 -2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -2.8935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -2.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -3.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -3.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 -2.6385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 -0.7740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5477 -0.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 0.5609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7777 1.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 1.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 2.3017 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.5004 2.5566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 2.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 3.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 3.2578 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 4.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 2.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 3.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 0.3060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4847 0.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 -0.5190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4847 -1.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > DB03486 > Phosphomethylphosphonic Acid Guanosyl Ester > C11H17N5O10P2 > 441.2277 > 441.0451 > [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid > InChI=1/C11H17N5O10P2/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1/f/h14,20-21,23H,12H2 > C1=NC2=C(N1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)NC(=NC2=O)N $$$$ SDF file of DB03487 3-Aminosuccinimide 8 8 0 0 0 0 999 V2000 1.1172 0.8974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3348 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8197 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 -0.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 M END > DB03487 > 3-Aminosuccinimide > 3-aminopyrrolidine-2,5-dione $$$$ SDF file of DB03488 Uridine-5'-Diphosphate-2-Deoxy-2-Fluoro-Alpha-D-Galactose 36 38 0 0 0 0 999 V2000 -4.1516 -2.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 -1.6578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5377 -2.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -2.0993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1787 -2.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -2.5409 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.2002 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -1.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -2.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -1.5848 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.4748 -1.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 -1.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 -0.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 0.5976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4326 0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 1.6775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6480 1.9325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3931 2.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 1.2650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6619 1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 2.1624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 1.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 3.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 3.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 3.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 -1.3147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6688 -1.1432 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -0.7016 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7729 0.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -0.8732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3868 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > DB03488 > Uridine-5'-Diphosphate-2-Deoxy-2-Fluoro-Alpha-D-Galactose > C15H23FN2O16P2 > 568.2928 > 568.0507 > [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1/f/h17,26,28H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)F)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)F)O)O $$$$ SDF file of DB03489 2-Keto-3-Deoxygluconate 12 11 0 0 0 0 999 V2000 2.6278 -0.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 -0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 0.1077 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2715 0.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 -0.2447 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3899 -1.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 -0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 1.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 -0.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB03489 > 2-Keto-3-Deoxygluconate > C6H10O6 > 178.14 > 178.0477 > (4S,5R)-4,5,6-trihydroxy-2-oxohexanoic acid > InChI=1/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1/f/h11H > C(C(C(CO)O)O)C(=O)C(=O)O > C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O $$$$ SDF file of DB03490 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole 18 21 0 0 0 0 999 V2000 0.7952 -0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 0.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1006 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 0.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 1.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 0.5314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 -1.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -2.4899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 -2.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 -1.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 1 12 1 0 0 0 0 8 12 4 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 M END > DB03490 > 3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole > C15H11N3 > 233.2679 > 233.0953 > 3-pyridin-4-yl-3a,4-dihydroindeno[2,3-d]pyrazole > InChI=1/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8,13H,9H2 > C1C2C(=NN=C2C3=CC=CC=C31)C4=CC=NC=C4 > C1C2C(=NN=C2C3=CC=CC=C31)C4=CC=NC=C4 $$$$ SDF file of DB03491 2'-Deoxyguanosine-5'-Diphosphate 27 29 0 0 0 0 999 V2000 3.4451 -1.4455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 -1.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 -1.4455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 -1.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 -1.6031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0322 -2.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 -2.9380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 -3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 -3.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 -2.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -0.8185 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7471 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 0.5164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5171 1.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 0.2615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1899 0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 2.0518 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.2560 1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2862 2.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 2.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 3.3572 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 3.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 3.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2661 4.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 -0.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 16 27 1 0 0 0 0 12 27 1 0 0 0 0 M END > DB03491 > 2'-Deoxyguanosine-5'-Diphosphate > C10H15N5O10P2 > 427.2011 > 427.0294 > [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h13,18-19,21H,11H2 > C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O $$$$ SDF file of DB03492 Lambda-Bis(2,2'-Bipyridine)Imidazole Osmium (Ii) 30 36 0 0 0 0 999 V2000 -2.4200 -1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 -0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -0.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -0.5108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -1.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 -1.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -2.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -2.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -0.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -0.1995 0.0000 Os 0 2 0 0 0 0 0 0 0 0 0 0 0.2245 0.5796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 1.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 0.0745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 0.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 0.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 1.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 1.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 2.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 1.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 0.5061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 13 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 13 30 1 0 0 0 0 25 30 4 0 0 0 0 M CHG 1 13 2 M END > DB03492 > Lambda-Bis(2,2'-Bipyridine)Imidazole Osmium (Ii) > C3H4N2 > 68.0773 > 68.0374 > 2H-imidazole > InChI=1/C3H4N2/c1-2-5-3-4-1/h1-2H,3H2 > C1N=CC=N1 > C1N=CC=N1 $$$$ SDF file of DB03493 7-Methylguanosine 21 23 0 0 0 0 999 V2000 0.5983 -2.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -1.6060 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8283 -0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -0.2711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 0.5135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3829 0.7684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3829 1.5934 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0503 2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 1.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 1.8484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3433 2.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 1.1809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7116 1.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 -0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -0.1136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 -0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 -0.1136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 -1.3511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -1.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -2.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 -1.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 4 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 2 21 4 0 0 0 0 14 21 4 0 0 0 0 M CHG 1 2 1 M END > DB03493 > 7-Methylguanosine > C11H16N5O5+ > 298.2752 > 298.1151 > 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-one > InChI=1/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1/fC11H16N5O5/h13H,12H2/q+1 > CN1C=[N+](C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)CO)O)O > CN1C=[N+](C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O $$$$ SDF file of DB03494 CRA_10950 25 27 0 0 0 0 999 V2000 3.2676 -2.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 -1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 -0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4426 0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 -0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 -0.8892 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0324 0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 1.2072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7309 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 1.3648 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7309 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 -0.1277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 -1.1102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 0.1273 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 21 22 4 0 0 0 0 13 22 4 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M CHG 2 12 -1 25 1 M END > DB03494 > CRA_10950 > C18H20FN4O2+ > 343.3754 > 343.157 > 2-[5-(amino-azaniumylidenemethyl)-6-fluoro-2H-benzimidazol-3-ium-2-yl]-6-(2-methylpropoxy)phenolate > InChI=1/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,18,24H,8H2,1-2H3,(H3,20,21)/p+1/fC18H20FN4O2/h24h,22H,20-21H2/q+1 > CC(C)COC1=CC=CC(=C1[O-])C2[NH+]=C3C=C(C(=CC3=N2)F)C(=[NH2+])N > CC(C)COC1=CC=CC(=C1[O-])C2[NH+]=C3C=C(C(=CC3=N2)F)C(=[NH2+])N $$$$ SDF file of DB03495 4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Alpha-D-Lyxo-Hexopyranosyl-(1->4)-Alpha-D-Threo-Hexopyranosyl-(1->6)-Alpha-L-Threo-Hexopyranose 44 47 0 0 0 0 999 V2000 -1.3965 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 -0.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6820 0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 0.9375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0325 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 0.9375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7469 0.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0325 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -0.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4614 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1759 0.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8904 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 -1.5375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6048 -2.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 -2.7750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3193 -3.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 -2.3625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7482 -2.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 -1.5375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7482 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 -1.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3193 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1759 0.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 1.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4614 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1759 2.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 1.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3965 2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 0.9375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8254 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 0.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8254 -0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 0.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5399 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2543 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2543 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 2.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9688 0.9375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.6833 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9688 0.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.6833 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2543 -0.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2543 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > DB03495 > 4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Alpha-D-Lyxo-Hexopyranosyl-(1->4)-Alpha-D-Threo-Hexopyranosyl-(1->6)-Alpha-L-Threo-Hexopyranose > C25H43NO18 > 645.6048 > 645.248 > (2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol > InChI=1/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(29)16(33)13(8)30)15(32)20(37)25(41-6)44-22-9(4-28)43-24(21(38)18(22)35)40-5-10-14(31)17(34)19(36)23(39)42-10/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14-,15+,16+,17+,18-,19-,20-,21-,22-,23-,24+,25-/m1/s1 > CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)O)O)O)O)CO)O)O)NC4C=C(C(C(C4O)O)O)CO > C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO $$$$ SDF file of DB03496 Flavopiridol 48 51 0 1 0 0 0 0 0999 V2000 6.9273 -1.1758 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 0.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 3.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6550 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -0.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 2.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 -0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6593 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 -0.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -0.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 1.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6570 -1.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0630 -0.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 9 2 1 1 0 0 0 2 40 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 43 1 0 0 0 0 5 19 1 0 0 0 0 5 44 1 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 6 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > DB03496 > Flavopiridol > C21H20ClNO5 > 401.8402 > 401.103 > 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one > InChI=1/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 > CN1CCC(C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O > CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O $$$$ SDF file of DB03498 Mercaptomethyl Phosphonate 6 5 0 0 0 0 999 V2000 -0.9526 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2382 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1743 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 M CHG 2 1 -1 3 -1 M END > DB03498 > Mercaptomethyl Phosphonate > CH3O3PS-2 > 126.0715 > 125.9541 > phosphonatomethanethiol > InChI=1/CH5O3PS/c2-5(3,4)1-6/h6H,1H2,(H2,2,3,4)/p-2/fCH3O3PS/q-2 > C(P(=O)([O-])[O-])S > C(P(=O)([O-])[O-])S $$$$ SDF file of DB03499 Malate Ion 9 8 0 0 0 0 999 V2000 -0.4206 -0.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.0546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4311 0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.2567 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7455 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M CHG 1 8 -1 M END > DB03499 > Malate Ion > C4H5O5- > 133.0795 > 133.0137 > (2S)-2,4-dihydroxy-4-oxobutanoate > InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H5O5/h6H/q-1 > C(C(C(=O)[O-])O)C(=O)O > C([C@@H](C(=O)[O-])O)C(=O)O $$$$ SDF file of DB03500 Tricosanoic Acid 25 24 0 0 0 0 999 V2000 8.5180 -0.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7934 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0895 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 -0.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 -0.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 -0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 -0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 0.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 -0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 -0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 -0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3385 0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0631 -0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7670 0.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4916 -0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1955 0.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1748 1.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9201 -0.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END > DB03500 > Tricosanoic Acid > C23H46O2 > 354.6101 > 354.3498 > tricosanoic acid > InChI=1/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)/f/h24H > CCCCCCCCCCCCCCCCCCCCCCC(=O)O > CCCCCCCCCCCCCCCCCCCCCCC(=O)O $$$$ SDF file of DB03501 Uridine Diphosphate Galactose 36 38 0 0 0 0 999 V2000 -4.1516 -2.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 -1.6578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5377 -2.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -2.0993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1787 -2.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -2.5409 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.2002 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -1.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -2.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -1.5848 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.4748 -1.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 -1.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 -0.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 0.5976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4326 0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 1.6775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6480 1.9325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3931 2.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 1.2650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6619 1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 2.1624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 1.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 3.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 3.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 3.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 -1.3147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6688 -1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -0.7016 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7729 0.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -0.8732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3868 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > DB03501 > Uridine Diphosphate Galactose > C15H24N2O17P2 > 566.3018 > 566.055 > [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate > InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1/f/h16,26,28H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O $$$$ SDF file of DB03502 (4s)-4-{[(2s)-2-Amino-3-Oxopropyl]Sulfanyl}-L-Homoserinate 14 13 0 0 0 0 999 V2000 2.0522 0.9017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 0.0784 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2600 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 0.1699 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 -0.1960 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2188 -1.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 0.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -0.1045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6448 -0.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 1.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -0.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 -0.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > DB03502 > (4s)-4-{[(2s)-2-Amino-3-Oxopropyl]Sulfanyl}-L-Homoserinate > 2-amino-4-[(2-amino-3-oxopropyl)sulfanyl]-4-hydroxybutanoic acid $$$$ SDF file of DB03503 4-Acetyl-4-Guanidino-6-Methyl(Propyl)Carboxamide-4,5-Dihydro-2h-Pyran-2-Carboxylic Acid 24 24 0 0 0 0 999 V2000 1.6076 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8931 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2503 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2503 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 12 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 10 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB03503 > 4-Acetyl-4-Guanidino-6-Methyl(Propyl)Carboxamide-4,5-Dihydro-2h-Pyran-2-Carboxylic Acid > C14H23N5O5 > 341.3629 > 341.1699 > (4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-(methyl-propylcarbamoyl)-5,6-dihydro-4H-pyran-2-carboxylic acid > InChI=1/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1/f/h17,22H,15-16H2 > CCCN(C)C(=O)C1C(C(C=C(O1)C(=O)O)N=C(N)N)NC(=O)C > CCCN(C)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C $$$$ SDF file of DB03504 9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine 28 30 0 0 0 0 999 V2000 -1.3684 -4.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 -3.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 -2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 -1.2429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 0.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 0.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 0.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 0.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 2.2824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 2.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 2.2824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 2.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 0.8535 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 0.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 1.0746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 -0.1629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 -0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -1.4004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 4 0 0 0 0 8 19 4 0 0 0 0 19 20 1 0 0 0 0 6 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 5 28 4 0 0 0 0 22 28 4 0 0 0 0 M END > DB03504 > 9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine > C19H24ClN5O3 > 405.8786 > 405.1568 > 9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]purin-6-amine > InChI=1/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)/f/h21H2 > CCCCN1C(=NC2=C1N=CN=C2N)CC3=CC(=C(C(=C3Cl)OC)OC)OC > CCCCN1C(=NC2=C1N=CN=C2N)CC3=CC(=C(C(=C3Cl)OC)OC)OC $$$$ SDF file of DB03505 2,6-Diaminoquinazolin-4(3h)-One 13 14 0 0 0 0 999 V2000 2.0885 -0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -0.5394 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3740 0.2856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 0.2856 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7694 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 0.6981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 2 13 1 0 0 0 0 M END > DB03505 > 2,6-Diaminoquinazolin-4(3h)-One > C8H8N4O > 176.1753 > 176.0698 > 2,6-diamino-1H-quinazolin-4-one > InChI=1/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)/f/h11H,10H2 > C1=CC2=C(C=C1N)C(=O)N=C(N2)N > C1=CC2=C(C=C1N)C(=O)N=C(N2)N $$$$ SDF file of DB03506 9-Deazaadenine 10 11 0 0 0 0 999 V2000 0.4982 -1.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 0.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 M END > DB03506 > 9-Deazaadenine > C6H6N4 > 134.1386 > 134.0592 > 5H-pyrrolo[2,3-e]pyrimidin-4-amine > InChI=1/C6H6N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H,(H2,7,9,10)/f/h7H2 > C1=CNC2=C1N=CN=C2N > C1=CNC2=C1N=CN=C2N $$$$ SDF file of DB03507 6-[3-(4-Morpholinyl)Propyl]-2-(3-Nitrophenyl)-5-Thioxo-5,6,-Dihydro-7h-Thienol[2',3':4,5]Pyrrolo[1,2-C]Imidazol-7-One 31 35 0 0 0 0 999 V2000 3.5705 -0.7419 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9830 -0.0274 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8080 -0.0274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 2.0690 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 1.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 2.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0311 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 0.7341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0311 0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -0.7179 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 0.3216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 -0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 -0.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 -2.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 -2.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5593 -3.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 -3.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 -3.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 -2.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 1.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 1.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 0.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 18 28 1 0 0 0 0 14 28 1 0 0 0 0 28 29 2 0 0 0 0 15 30 4 0 0 0 0 12 30 4 0 0 0 0 30 31 4 0 0 0 0 10 31 4 0 0 0 0 M CHG 2 1 -1 2 1 M END > DB03507 > 6-[3-(4-Morpholinyl)Propyl]-2-(3-Nitrophenyl)-5-Thioxo-5,6,-Dihydro-7h-Thienol[2',3':4,5]Pyrrolo[1,2-C]Imidazol-7-One > C21H20N4O4S2 > 456.5379 > 456.0926 > 10-[3-(morpholin-4-yl)propyl]-4-(3-nitrophenyl)-11-sulfanylidene-5-thia-1,10-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),3,7-trien-9-one > InChI=1/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2 > C1COCCN1CCCN2C(=O)C3=CC4=C(N3C2=S)C=C(S4)C5=CC(=CC=C5)[N+](=O)[O-] > C1COCCN1CCCN2C(=O)C3=CC4=C(N3C2=S)C=C(S4)C5=CC(=CC=C5)[N+](=O)[O-] $$$$ SDF file of DB03508 1-Ethoxy-2-(2-Methoxyethoxy)Ethane 10 9 0 0 0 0 999 V2000 3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB03508 > 1-Ethoxy-2-(2-Methoxyethoxy)Ethane > C7H16O3 > 148.2001 > 148.1099 > 1-ethoxy-2-(2-methoxyethoxy)ethane > InChI=1/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3 > CCOCCOCCOC > CCOCCOCCOC $$$$ SDF file of DB03509 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide 30 32 0 0 0 0 0 0 0999 V2000 2.0000 -1.4351 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2068 -1.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9387 -1.4796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 0.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 2.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 2.7196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 0.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 1.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9315 -2.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4792 -1.1759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 13 2 0 0 0 0 5 17 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 19 2 0 0 0 0 16 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 M END > DB03509 > 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide > C15H10ClN3O > 283.7124 > 283.0512 > 3-(4-chlorophenyl)quinoxaline-5-carboxamide > InChI=1/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)/f/h17H2 > C1=CC(=C2C(=C1)N=CC(=N2)C3=CC=C(C=C3)Cl)C(=O)N > C1=CC(=C2C(=C1)N=CC(=N2)C3=CC=C(C=C3)Cl)C(=O)N $$$$ SDF file of DB03510 6-O-Phosphoryl Inosine Monophosphate 27 29 0 0 0 0 999 V2000 2.1503 -1.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 -1.3937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4829 -0.5687 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1503 -0.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -0.3138 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2133 -0.9812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -1.6486 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4433 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 -2.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 -3.3894 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -3.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 -3.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 -4.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 0.4709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 1.8057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3413 1.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 1.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 2.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3413 3.2008 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 3.9153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 2.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 3.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 1.5508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 0.3133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3413 0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 18 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 14 27 4 0 0 0 0 17 27 4 0 0 0 0 M END > DB03510 > 6-O-Phosphoryl Inosine Monophosphate > C10H14N4O11P2 > 428.1859 > 428.0134 > [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phosphonooxypurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H14N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1/f/h17-18,20-21H > C1=NC2=C(C(=N1)OP(=O)(O)O)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O > C1=NC2=C(C(=N1)OP(=O)(O)O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB03511 Galacturonic Acid 13 13 0 0 0 0 999 V2000 -0.1649 -1.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -1.0471 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5496 -0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1649 0.6029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1649 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.6346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03511 > Galacturonic Acid > C6H10O7 > 194.1394 > 194.0427 > (2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid > InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1/f/h10H > C1(C(C(OC(C1O)O)C(=O)O)O)O > [C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O $$$$ SDF file of DB03512 Uridine-2',3'-Vanadate 21 23 0 0 0 0 999 V2000 1.1538 -2.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 -1.4190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9706 -0.7519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -0.0839 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2942 -0.3388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0663 -0.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5826 -0.7518 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 -1.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 -0.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -1.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -1.1625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6836 0.7115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5049 0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 1.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3743 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 2.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 2.1323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 1.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 1.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 6 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB03512 > Uridine-2',3'-Vanadate > H2O3V > 100.9556 > 100.9444 > dihydroxy-oxovanadium > InChI=1/2H2O.O.V/h2*1H2;;/q;;;+2/p-2/f2HO.O.V/h2*1h;;/q2*-1;;m/rH2O3V/c1-4(2)3/h1-2H > O[V](=O)O > O[V](=O)O $$$$ SDF file of DB03513 (S)-2-Amino-3-(4h-Selenolo[3,2-B]-Pyrrol-6-Yl)-Propionic Acid 14 15 0 0 0 0 999 V2000 1.5526 -0.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 -0.7596 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1936 -0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 1.5314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 1.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 0.1965 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -1.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -2.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -1.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 4 11 4 0 0 0 0 7 11 4 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB03513 > (S)-2-Amino-3-(4h-Selenolo[3,2-B]-Pyrrol-6-Yl)-Propionic Acid > 2-amino-3-{selenopheno[3,2-b]pyrrol-6-yl}propanoic acid $$$$ SDF file of DB03514 2-Methoxy-4-Vinyl-Phenol 11 11 0 0 0 0 999 V2000 0.4547 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 3 10 4 0 0 0 0 10 11 1 0 0 0 0 M END > DB03514 > 2-Methoxy-4-Vinyl-Phenol > C9H10O2 > 150.1745 > 150.0681 > 4-ethenyl-2-methoxyphenol > InChI=1/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3 > COC1=C(C=CC(=C1)C=C)O > COC1=C(C=CC(=C1)C=C)O $$$$ SDF file of DB03515 Equilenin 20 23 0 0 0 0 999 V2000 1.1435 1.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 0.9381 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4878 1.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 0.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 0.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 -1.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 -1.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -1.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -1.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -1.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0846 -1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 0.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 0.1131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9869 -0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 1.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 5 15 4 0 0 0 0 9 15 4 0 0 0 0 6 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > DB03515 > Equilenin > C18H18O2 > 266.3343 > 266.1307 > (13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one > InChI=1/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1 > CC12CCC3=C(C1CCC2=O)C=CC4=C3C=CC(=C4)O > C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O $$$$ SDF file of DB03517 [Methylthio]Acetate 6 5 0 0 0 0 999 V2000 1.5480 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8938 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M CHG 1 5 -1 M END > DB03517 > [Methylthio]Acetate > C3H5O2S- > 105.1356 > 105.001 > 2-methylsulfanylacetate > InChI=1/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1/fC3H5O2S/q-1 > CSCC(=O)[O-] > CSCC(=O)[O-] $$$$ SDF file of DB03518 (R)-Mevalonate 10 9 0 0 0 0 999 V2000 -0.7158 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 0.6717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3866 1.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 -0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 -0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 -0.8717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 -0.9741 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5698 -0.8717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M CHG 1 9 -1 M END > DB03518 > (R)-Mevalonate > C6H12O4 > 148.1571 > 148.0736 > (3R)-3,5-dihydroxy-3-methylpentanoic acid > InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1/f/h8H > CC(CCO)(CC(=O)O)O > C[C@@](CCO)(CC(=O)O)O $$$$ SDF file of DB03519 2-Amino-Pentanoic Acid 8 7 0 0 0 0 999 V2000 1.9755 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -0.1844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2957 -1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 -0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB03519 > 2-Amino-Pentanoic Acid > C5H11NO2 > 117.1463 > 117.079 > (2S)-2-aminopentanoic acid > InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H > CCCC(C(=O)O)N > CCC[C@@H](C(=O)O)N $$$$ SDF file of DB03520 6-Chloro-2-Fluoropurine 11 12 0 0 0 0 999 V2000 1.7520 -0.9000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 1.5750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 M END > DB03520 > 6-Chloro-2-Fluoropurine > C5H2ClFN4 > 172.5476 > 171.9952 > 6-chloro-2-fluoro-7H-purine > InChI=1/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)/f/h8H > C1=NC2=C(N1)C(=NC(=N2)F)Cl > C1=NC2=C(N1)C(=NC(=N2)F)Cl $$$$ SDF file of DB03522 Aspartic Acid-4-Carboxymethyl Ester 13 12 0 0 0 0 999 V2000 -1.3190 -1.0154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6046 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 0.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03522 > Aspartic Acid-4-Carboxymethyl Ester > 2-amino-4-(carboxymethoxy)-4-oxobutanoic acid $$$$ SDF file of DB03523 6-Fluoro-2-(2'-Fluoro-1,1'-Biphenyl-4-Yl)-3-Methylquinoline-4-Carboxylic Acid 28 31 0 0 0 0 999 V2000 0.2552 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 -1.4732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -2.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 -2.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8275 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8275 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 2.6518 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 3 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 19 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 27 28 1 0 0 0 0 M END > DB03523 > 6-Fluoro-2-(2'-Fluoro-1,1'-Biphenyl-4-Yl)-3-Methylquinoline-4-Carboxylic Acid > C23H15F2NO2 > 375.3675 > 375.1071 > 6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid > InChI=1/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)/f/h27H > CC1=C(N=C2C=CC(=CC2=C1C(=O)O)F)C3=CC=C(C=C3)C4=CC=CC=C4F > CC1=C(N=C2C=CC(=CC2=C1C(=O)O)F)C3=CC=C(C=C3)C4=CC=CC=C4F $$$$ SDF file of DB03524 N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-(2-Thiophen-2-Yl-Acetylamino)-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yloxy)-Benzamide 43 46 0 0 0 0 999 V2000 3.3753 5.9791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 4.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2244 3.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9695 3.1836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 3.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 1.6144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 -0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -0.2979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 -1.6956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 -1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 -0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6372 -0.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5752 0.7567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 1.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 2.2379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 3.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 3.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 2.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 -1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 -2.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -2.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8499 -3.1664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4020 -2.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -2.7248 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7610 -2.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -1.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -3.5094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2709 -3.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9118 -4.1225 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1668 -4.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 -3.9510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5528 -4.5641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -2.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 1.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5215 2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 22 26 4 0 0 0 0 17 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 30 39 1 0 0 0 0 39 40 1 0 0 0 0 28 41 4 0 0 0 0 15 41 4 0 0 0 0 8 42 1 0 0 0 0 42 43 1 0 0 0 0 5 43 1 0 0 0 0 M END > DB03524 > N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-(2-Thiophen-2-Yl-Acetylamino)-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yloxy)-Benzamide > C24H39N5O8 > 525.5952 > 525.2799 > N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3-formamido-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide > InChI=1/C24H39N5O8/c25-3-1-5-28-7-9-29(10-8-28)6-2-4-26-23(35)16-11-17(27-15-31)13-18(12-16)36-24-22(34)21(33)20(32)19(14-30)37-24/h11-13,15,19-22,24,30,32-34H,1-10,14,25H2,(H,26,35)(H,27,31)/t19-,20+,21+,22-,24+/m1/s1/f/h26-27H > C1CN(CCN1CCCN)CCCNC(=O)C2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)NC=O > C1CN(CCN1CCCN)CCCNC(=O)C2=CC(=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC=O $$$$ SDF file of DB03525 RU79073 15 16 0 0 0 0 999 V2000 1.3651 -0.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -1.3750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -2.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 4 0 0 0 0 10 15 4 0 0 0 0 M END > DB03525 > RU79073 > C9H12NO4P > 229.1696 > 229.0504 > 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate > InChI=1/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)/f/h11-12H > C1CC2=C(C(=CC=C2)OP(=O)(O)O)NC1 > C1CC2=C(C(=CC=C2)OP(=O)(O)O)NC1 $$$$ SDF file of DB03526 AL5927 22 23 0 0 0 0 999 V2000 -1.3249 -4.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 -3.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6220 -2.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -2.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -1.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 -0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 -0.3959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2047 0.3887 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9894 0.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 0.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 1.4283 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 2.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 2.7382 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 3.4057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 3.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 -1.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 12 16 4 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 2 0 0 0 0 6 21 4 0 0 0 0 21 22 4 0 0 0 0 3 22 4 0 0 0 0 M END > DB03526 > AL5927 > C12H14N2O5S3 > 362.445 > 362.0065 > N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide > InChI=1/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)/f/h13H2 > COC1=CC=C(C=C1)CNS(=O)(=O)C2=CC=C(S2)S(=O)(=O)N > COC1=CC=C(C=C1)CNS(=O)(=O)C2=CC=C(S2)S(=O)(=O)N $$$$ SDF file of DB03527 Nicotinamide-Adenine-Dinucleotide (Acidic Form) 44 48 0 0 0 0 999 V2000 6.4095 -0.2018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4095 1.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -0.2018 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7595 -0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.9163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7016 -1.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -1.8095 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7764 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 -1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.9957 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.6908 -2.7493 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0197 -1.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -2.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -1.8463 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.5508 -2.5137 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5809 -1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -1.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 -0.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -0.0560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3145 0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 1.0240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5841 0.3565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4091 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -0.3109 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3541 -1.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 1.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 2.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 3.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 2.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 3.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 4.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 2.8885 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.5676 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 1.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 -2.2220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3307 -3.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -1.6699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6646 -1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 35 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 31 40 4 0 0 0 0 34 40 4 0 0 0 0 12 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 10 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 4 8 1 16 -1 20 -1 37 1 M END > DB03527 > Nicotinamide-Adenine-Dinucleotide (Acidic Form) > C21H27N7O14P2 > 663.4251 > 663.1091 > [(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate > InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h26H,22-23H2 > C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)[N+]4=CNC5=C4N=CN=C5N)O)O)O)O)C(=O)N > C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)[N+]4=CNC5=C4N=CN=C5N)O)O)O)O)C(=O)N $$$$ SDF file of DB03528 9-Beta-D-Xylofuranosyl-Adenine 19 21 0 0 0 0 999 V2000 1.2337 -2.7290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -1.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -1.4915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -0.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -0.4116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 -1.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -1.7464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 0.3731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0354 1.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 1.7079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2654 2.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 2.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 1.4530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9724 1.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 0.6280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9724 0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB03528 > 9-Beta-D-Xylofuranosyl-Adenine > C10H13N5O4 > 267.2413 > 267.0968 > (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol > InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7-,10-/m1/s1/f/h11H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O $$$$ SDF file of DB03530 Acylated Ceftazidime 31 32 0 0 0 0 999 V2000 -2.9816 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3246 1.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 0.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 -0.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 -0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -0.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -1.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 -0.5154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 -1.1285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6690 -1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -2.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -0.9570 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2829 -1.5701 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -1.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 -0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 -0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -0.1724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 1.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 0.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 1.7907 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 2.8303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 1.3782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2150 -0.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 0.6378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 13 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 6 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 23 28 4 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END > DB03530 > Acylated Ceftazidime > C17H19N5O7S2 > 469.494 > 469.073 > (2R)-2-[(1R)-1-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-oxoethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid > InChI=1/C17H19N5O7S2/c1-7-5-30-13(21-10(7)14(25)26)8(4-23)19-12(24)11(9-6-31-16(18)20-9)22-29-17(2,3)15(27)28/h4,6,8,13H,1,5H2,2-3H3,(H2,18,20)(H,19,24)(H,25,26)(H,27,28)/b22-11-/t8-,13-/m1/s1/f/h19,25,27H,18H2 > CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC(C=O)C2N=C(C(=C)CS2)C(=O)O > CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H](C=O)[C@@H]2N=C(C(=C)CS2)C(=O)O $$$$ SDF file of DB03531 Flavin-Adenine Dinucleotide-N5-Isobutyl Ketone 58 63 0 0 0 0 999 V2000 1.1593 -5.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 -5.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 -6.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 -5.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 -5.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 -4.5517 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5781 -4.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -4.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7606 -5.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -4.3655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 -3.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 -3.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -3.0601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -3.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 -2.9107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 -2.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -1.7547 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5043 -2.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 -0.9342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2556 -0.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 -0.5986 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3442 -1.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 0.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 0.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 1.3779 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.4234 1.2916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7824 1.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 2.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 2.6833 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.5066 3.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 2.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 3.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6006 2.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 3.3176 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0669 4.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8515 4.3975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3364 3.7301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1614 3.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8515 3.0626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1064 2.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 5.1821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 5.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 6.5170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 6.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 6.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 7.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 6.2621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 5.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 5.0246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 5.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 -3.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -2.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 -3.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 -2.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -3.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 -4.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 -4.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 -4.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 36 41 1 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 1 0 0 0 0 45 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 41 50 4 0 0 0 0 44 50 4 0 0 0 0 15 51 1 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 1 0 0 0 0 53 55 4 0 0 0 0 55 56 1 0 0 0 0 55 57 4 0 0 0 0 57 58 4 0 0 0 0 6 58 1 0 0 0 0 51 58 4 0 0 0 0 M CHG 2 6 1 26 -1 M END > DB03531 > Flavin-Adenine Dinucleotide-N5-Isobutyl Ketone > C31H40N9O16P2+ > 856.6475 > 856.2068 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4S)-5-[7,8-dimethyl-5-(2-methylpropanoyl)-2,4-dioxobenzo[g]pteridin-5-ium-10-yl]-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C31H39N9O16P2/c1-12(2)29(47)40-16-6-14(4)13(3)5-15(16)38(27-21(40)28(46)37-31(48)36-27)7-17(41)22(43)18(42)8-53-57(49,50)56-58(51,52)54-9-19-23(44)24(45)30(55-19)39-11-35-20-25(32)33-10-34-26(20)39/h5-6,10-12,17-19,22-24,30,41-45H,7-9H2,1-4H3,(H4-,32,33,34,37,46,48,49,50,51,52)/p+1/t17-,18+,19+,22-,23+,24+,30+/m0/s1/fC31H40N9O16P2/h37,49,51H,32H2/q+1 > CC1=CC2=C(C=C1C)[N+](=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O)C(=O)C(C)C > CC1=CC2=C(C=C1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O)C(=O)C(C)C $$$$ SDF file of DB03532 Phosphomethylphosphonic Acid Guanylate Ester 32 34 0 0 0 0 999 V2000 1.7949 -1.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -1.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -3.2263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -3.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -4.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -2.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -1.1068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9031 -0.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 0.2280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1331 1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 1.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 1.9688 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.8558 2.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 2.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 2.9250 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8192 3.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 2.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 3.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 2.4834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 3.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 1.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 1.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -0.0269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8401 0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -0.8519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8401 -1.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 14 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > DB03532 > Phosphomethylphosphonic Acid Guanylate Ester > C11H18N5O13P3 > 521.2076 > 521.0114 > [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(hydroxy-phosphonooxyphosphoryl)methyl]phosphinic acid > InChI=1/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-30(20,21)3-31(22,23)29-32(24,25)26/h2,4,6-7,10,17-18H,1,3H2,(H,20,21)(H,22,23)(H2,24,25,26)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1/f/h14,20,22,24-25H,12H2 > C1=NC2=C(N1C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)NC(=NC2=O)N $$$$ SDF file of DB03533 Glycoluril 10 11 0 0 0 0 999 V2000 2.0945 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7846 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7846 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 M END > DB03533 > Glycoluril > C4H6N4O2 > 142.116 > 142.0491 > 1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazole-2,5-dione > InChI=1/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/f/h5-8H > C12C(NC(=O)N1)NC(=O)N2 > C12C(NC(=O)N1)NC(=O)N2 $$$$ SDF file of DB03534 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide 28 30 0 0 0 0 999 V2000 0.0555 1.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 2.0932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 2.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 1.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -0.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 -0.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 1.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 2.0932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -1.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -0.7647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 -0.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 -1.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 -1.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 -1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 -0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4680 -1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4680 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 -2.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 -1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -2.1466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 -2.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 2.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 2.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 4 0 0 0 0 16 24 4 0 0 0 0 24 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END > DB03534 > 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide > C22H26N4O2 > 378.4674 > 378.2056 > 3-[(acetyl-methylamino)methyl]-4-amino-N-methyl-N-[(1-methylindol-2-yl)methyl]benzamide > InChI=1/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3 > CC(=O)N(C)CC1=C(C=CC(=C1)C(=O)N(C)CC2=CC3=CC=CC=C3N2C)N > CC(=O)N(C)CC1=C(C=CC(=C1)C(=O)N(C)CC2=CC3=CC=CC=C3N2C)N $$$$ SDF file of DB03535 Z-Pro-Prolinal 24 26 0 0 0 0 999 V2000 2.9209 -2.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -0.7762 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4084 -0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 -0.1087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 -0.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 0.6057 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2369 1.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 1.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 0.6920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 -0.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 0.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2511 0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9961 -0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 M END > DB03535 > Z-Pro-Prolinal > C18H22N2O4 > 330.3783 > 330.158 > phenylmethyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate > InChI=1/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1 > C1CC(N(C1)C(=O)C2CCCN2C(=O)OCC3=CC=CC=C3)C=O > C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)OCC3=CC=CC=C3)C=O $$$$ SDF file of DB03536 Benzoyl-Arginine-Alanine-Methyl Ketone 27 27 0 0 0 0 999 V2000 2.6462 -1.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 -1.8181 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2172 -1.4056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 -0.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 -0.1681 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2117 -0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 -1.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -1.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -2.6431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -3.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -2.6431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -3.8806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 0.6569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 0.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 1.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 3.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 3.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 4.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 4.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 4.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 3.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 -2.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -3.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -3.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END > DB03536 > Benzoyl-Arginine-Alanine-Methyl Ketone > C18H29N5O4 > 379.454 > 379.222 > phenylmethyl N-[(2S)-5-(diaminomethylamino)-1-oxo-1-(3-oxobutan-2-ylamino)pentan-2-yl]carbamate > InChI=1/C18H29N5O4/c1-12(13(2)24)22-16(25)15(9-6-10-21-17(19)20)23-18(26)27-11-14-7-4-3-5-8-14/h3-5,7-8,12,15,17,21H,6,9-11,19-20H2,1-2H3,(H,22,25)(H,23,26)/t12u,15-/m0/s1/f/h22-23H > CC(C(=O)C)NC(=O)C(CCCNC(N)N)NC(=O)OCC1=CC=CC=C1 > CC(C(=O)C)NC(=O)[C@H](CCCNC(N)N)NC(=O)OCC1=CC=CC=C1 $$$$ SDF file of DB03537 [4-(4-Hydroxy-Benzyl)-2-(2-Hydroxy-1-Methyl-Ethyl)-5-Oxo-Imidazolidin-1-Yl]-Acetic Acid 22 23 0 0 0 0 999 V2000 -1.8182 -1.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 -1.3671 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4592 -1.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 -2.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -0.5824 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0284 -0.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 0.4975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6958 0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 0.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 -0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2894 -0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 -0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -0.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 1.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 0.0850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 0.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 1.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 0.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 9 15 4 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > DB03537 > [4-(4-Hydroxy-Benzyl)-2-(2-Hydroxy-1-Methyl-Ethyl)-5-Oxo-Imidazolidin-1-Yl]-Acetic Acid > 2-[2-(1-amino-2-hydroxyethyl)-4-[(4-hydroxyphenyl)methyl]-5-oxoimidazolidin-1-yl]acetic acid $$$$ SDF file of DB03538 Nonaethylene Glycol 28 27 0 0 0 0 999 V2000 -9.6454 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9309 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2164 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2164 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9309 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6454 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > DB03538 > Nonaethylene Glycol > C18H38O10 > 414.4883 > 414.2465 > 2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol > InChI=1/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 > C(COCCOCCOCCOCCOCCOCCOCCOCCO)O > C(COCCOCCOCCOCCOCCOCCOCCOCCO)O $$$$ SDF file of DB03539 2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose 14 15 0 0 0 0 999 V2000 0.4833 -1.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0353 -1.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 -0.5710 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2653 0.0965 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0903 0.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 0.7639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0353 1.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 0.5090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7889 0.7639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 -0.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -0.3160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0988 0.0965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > DB03539 > 2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose > C8H12N2O4 > 200.1919 > 200.0797 > (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol > InChI=1/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1 > C=NC1=NC2C(C(C(C2O1)CO)O)O > C=NC1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O $$$$ SDF file of DB03540 Norcamphor 8 9 0 0 0 0 999 V2000 -0.4416 -1.5439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -0.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6006 0.1185 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7881 0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 1.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.2085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2423 0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 M END > DB03540 > Norcamphor > C7H10O > 110.1537 > 110.0732 > (1S,4R)-bicyclo[2.2.1]heptan-3-one > InChI=1/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2/t5-,6-/m1/s1 > C1CC2CC1CC2=O > C1C[C@@H]2C[C@H]1CC2=O $$$$ SDF file of DB03541 10-Propargyl-5,8-Dideazafolic Acid 35 37 0 0 0 0 999 V2000 4.9401 -3.1586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 -2.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 -1.9211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -1.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -0.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -1.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 -1.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -1.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 -1.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 -0.6836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -0.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 -0.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 -0.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 0.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 1.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 2.2039 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9191 3.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 3.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 4.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 4.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3481 4.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 0.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3481 2.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -2.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 -3.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -2.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -3.1586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 10 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 8 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 6 34 4 0 0 0 0 34 35 1 0 0 0 0 2 35 1 0 0 0 0 M END > DB03541 > 10-Propargyl-5,8-Dideazafolic Acid > C24H23N5O6 > 477.4693 > 477.1648 > (2S)-2-[[4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid > InChI=1/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1/f/h26-27,30,34H,25H2 > C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O > C#CCN(CC1=CC2=C(C=C1)NC(=NC2=O)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O $$$$ SDF file of DB03542 L-Myo-Inositol-1-Phosphate 16 16 0 0 0 0 999 V2000 -0.2233 -2.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -1.3664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4912 -0.9539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2057 -1.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -0.1289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2057 0.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 0.2836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2233 1.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 1.5211 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 2.2356 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9037 0.8066 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2057 1.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 -0.1289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6522 0.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 -0.9539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6522 -1.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 M CHG 2 10 -1 11 -1 M END > DB03542 > L-Myo-Inositol-1-Phosphate > C6H13O9P > 260.1358 > 260.0297 > [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate > InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3+,4-,5-,6?/m1/s1/f/h12-13H > C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O > C1([C@@H]([C@H](C([C@@H]([C@@H]1O)O)OP(=O)(O)O)O)O)O $$$$ SDF file of DB03543 1-(O-Carboxy-Phenylamino)-1-Deoxy-D-Ribulose-5-Phosphate 23 23 0 0 0 0 999 V2000 -0.8077 -0.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 -0.2332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0932 0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 1.0043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 3.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 3.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 3.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 1.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 2.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -0.6457 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3358 -0.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -1.4707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0932 -1.8832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -2.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 -3.1207 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4627 -2.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 -3.8351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 -3.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 M END > DB03543 > 1-(O-Carboxy-Phenylamino)-1-Deoxy-D-Ribulose-5-Phosphate > C12H18NO9P > 351.2464 > 351.0719 > 2-[[(2R,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]amino]benzoic acid > InChI=1/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10-,11+/m1/s1/f/h17,19-20H > C1=CC=C(C(=C1)C(=O)O)NCC(C(C(COP(=O)(O)O)O)O)O > C1=CC=C(C(=C1)C(=O)O)NC[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O $$$$ SDF file of DB03544 S-Phosphocysteine 11 10 0 0 0 0 999 V2000 0.9780 0.9574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.1473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0425 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 0.4173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 0.1473 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -0.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 -0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -1.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03544 > S-Phosphocysteine > 2-amino-3-(phosphonosulfanyl)propanoic acid $$$$ SDF file of DB03546 10-Cf3c(Oh)2-Ddacthf, Hydrolyzed Form of 10-Trifluoroacetyl-5,10-Dideaza-Acyclic-5,6,7,8-Tetrahydrofolic Acid 38 39 0 0 0 0 999 V2000 -2.4818 -3.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 -2.3664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7674 -1.9539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 -1.1289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0529 -0.7164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 -0.7164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4818 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 1.7586 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3384 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 0.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -0.7164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -1.1289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5195 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 -2.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 -3.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -3.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 -3.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 0.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 -1.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 2.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 2.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 2.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 3.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 3.4086 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 3.4086 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 4.2336 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 -1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 -0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 -1.9539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 10 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 6 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 2 38 1 0 0 0 0 M END > DB03546 > 10-Cf3c(Oh)2-Ddacthf, Hydrolyzed Form of 10-Trifluoroacetyl-5,10-Dideaza-Acyclic-5,6,7,8-Tetrahydrofolic Acid > C22H30F3N5O8 > 549.4975 > 549.2046 > (2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid > InChI=1/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12u,13-,14+,16?,20?/m1/s1/f/h28,30-31,35H > C1=CC(=CC=C1C(CCCC2C(NC(NC2=O)N)N)C(C(F)(F)F)(O)O)C(=O)NC(CCC(=O)O)C(=O)O > C1=CC(=CC=C1[C@@H](CCCC2C(NC(NC2=O)N)N)C(C(F)(F)F)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O $$$$ SDF file of DB03548 3-Deoxy-D-Manno-Oct-2-Ulosonic Acid 16 16 0 0 0 0 999 V2000 0.4337 -2.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 -1.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -1.2953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9953 -1.7078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -0.4703 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4337 -0.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 0.7672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9943 1.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 1.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 0.7672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7098 1.1797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 -0.0578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7098 -0.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 0.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 1.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 0.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB03548 > 3-Deoxy-D-Manno-Oct-2-Ulosonic Acid > C8H14O8 > 238.192 > 238.0689 > (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid > InChI=1/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1/f/h13H > C1C(C(C(OC1(C(=O)O)O)C(CO)O)O)O > C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O)O $$$$ SDF file of DB03549 Biotinyl P-Nitroaniline 25 27 0 0 0 0 999 V2000 2.1319 -4.4723 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6840 -3.8592 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4910 -4.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 -3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -2.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 -1.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 -1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 -0.7207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -0.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 -1.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 0.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 1.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 2.1478 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0366 2.8152 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 3.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 3.2277 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0908 3.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 2.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 2.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0908 2.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 2.4027 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3671 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 -2.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 18 23 1 0 0 0 0 7 24 4 0 0 0 0 24 25 4 0 0 0 0 4 25 4 0 0 0 0 M CHG 2 1 -1 2 1 M END > DB03549 > Biotinyl P-Nitroaniline > C16H20N4O4S > 364.4194 > 364.1205 > 5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]-N-(4-nitrophenyl)pentanamide > InChI=1/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1/f/h17-19H > C1C2C(C(S1)CCCCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)N2 > C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)N2 $$$$ SDF file of DB03550 Isopenicillin N 24 25 0 0 0 0 999 V2000 2.5757 -1.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 -1.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 -0.7191 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -0.9740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3070 -0.9740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8904 -0.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 0.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 0.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 2.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 3.1667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6196 3.3802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 3.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 3.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 4.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -2.3824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -1.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 -2.0540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5576 -2.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -3.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0055 -3.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 6 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB03550 > Isopenicillin N > C14H21N3O6S > 359.398 > 359.1151 > (2S,5R,6R)-6-[[(5S)-5-amino-6-hydroxy-6-oxohexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid > InChI=1/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1/f/h16,20,22H > CC1(C(N2C(S1)C(C2=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)C > CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)N)C(=O)O)C $$$$ SDF file of DB03551 4'-Deaza-1'-Aza-2'-Deoxy-1'-(9-Methylene)-Immucillin-H, (3r,4r)-N-[9-Deazahypoxanthin-9-Yl)Methyl]-4-Hydroxymethyl-Pyrrolidin-3-Ol 19 21 0 0 0 0 999 V2000 2.8015 0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 -0.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 -0.7983 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2471 -0.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -0.9378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 -1.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 -1.6052 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3421 -2.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4279 0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 0.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4279 1.3532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 1.0983 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2125 0.2733 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9270 -0.1392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 1.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 2.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > DB03551 > 4'-Deaza-1'-Aza-2'-Deoxy-1'-(9-Methylene)-Immucillin-H, (3r,4r)-N-[9-Deazahypoxanthin-9-Yl)Methyl]-4-Hydroxymethyl-Pyrrolidin-3-Ol > C12H18N4O3 > 266.2963 > 266.1379 > 7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,4a,5,7a-tetrahydropyrrolo[2,3-e]pyrimidin-4-one > InChI=1/C12H18N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-11,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+,10?,11?/m1/s1/f/h15H > C1C(C(CN1CC2=CNC3C2N=CNC3=O)O)CO > C1[C@@H]([C@H](CN1CC2=CNC3C2N=CNC3=O)O)CO $$$$ SDF file of DB03552 Meta-Tyrosine 13 13 0 0 0 0 999 V2000 1.2091 -0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.9837 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2198 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 1.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -2.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -2.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 4 10 4 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03552 > Meta-Tyrosine > 2-amino-3-(3-hydroxyphenyl)propanoic acid $$$$ SDF file of DB03553 Glutaric Acid 9 8 0 0 0 0 999 V2000 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB03553 > Glutaric Acid > C5H8O4 > 132.1146 > 132.0423 > pentanedioic acid > InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/f/h6,8H > C(CC(=O)O)CC(=O)O > C(CC(=O)O)CC(=O)O $$$$ SDF file of DB03554 5-Iodouracil 9 9 0 0 0 0 999 V2000 0.1588 -1.5583 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > DB03554 > 5-Iodouracil > C4H3IN2O2 > 237.9833 > 237.9239 > 5-iodo-1H-pyrimidine-2,4-dione > InChI=1/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H > C1=C(C(=O)NC(=O)N1)I > C1=C(C(=O)NC(=O)N1)I $$$$ SDF file of DB03555 CRA_11092 28 31 0 0 0 0 999 V2000 2.7997 -2.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 -1.5594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0372 -1.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -0.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 -0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 -0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 -0.8449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9747 -0.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 -0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7372 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7372 -0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 -0.8449 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5003 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 1.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7699 0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9133 1.4090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7699 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 -0.0834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9133 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9133 -1.0660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6278 0.1715 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 24 25 4 0 0 0 0 16 25 4 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M CHG 2 15 -1 28 1 M END > DB03555 > CRA_11092 > C21H24FN4O2+ > 383.4393 > 383.1883 > 2-[5-(amino-azaniumylidenemethyl)-6-fluoro-2H-benzimidazol-3-ium-2-yl]-6-[(1S,2S)-2-methylcyclohexyl]oxyphenolate > InChI=1/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,21,27H,2-3,5,7H2,1H3,(H3,23,24)/p+1/t11-,17-,21u/m0/s1/fC21H24FN4O2/h27h,25H,23-24H2/q+1 > CC1CCCCC1OC2=CC=CC(=C2[O-])C3[NH+]=C4C=C(C(=CC4=N3)F)C(=[NH2+])N > C[C@H]1CCCC[C@@H]1OC2=CC=CC(=C2[O-])C3[NH+]=C4C=C(C(=CC4=N3)F)C(=[NH2+])N $$$$ SDF file of DB03556 2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400 27 26 0 0 0 0 999 V2000 -9.2881 -0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -0.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > DB03556 > 2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400 > C18H38O9 > 398.4889 > 398.2516 > 2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol > InChI=1/C18H38O9/c1-2-20-5-6-22-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-8-7-21-4-3-19/h19H,2-18H2,1H3 > CCOCCOCCOCCOCCOCCOCCOCCOCCO > CCOCCOCCOCCOCCOCCOCCOCCOCCO $$$$ SDF file of DB03557 N-{1-[5-(1-Carbamoyl-2-Mercapto-Ethylcarbamoyl)-Pentylcarbamoyl]-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethyl}-3-{2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Acetylamino}-Succinamic Acid 57 58 0 0 0 0 999 V2000 5.0442 6.2145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 6.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 7.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 6.2145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9008 6.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 7.4520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 5.3895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 4.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 5.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 4.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 3.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 2.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4718 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4718 1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 1.2645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 0.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4718 0.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 0.0270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6716 0.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 2.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 3.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 3.7395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1534 3.7395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 4.5645 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 4.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1534 4.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 5.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 -0.7980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 -1.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -0.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 -2.0355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0429 -2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 -3.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 -3.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 -3.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -2.4480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -3.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 -3.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 -3.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 -4.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -4.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -5.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 -6.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -5.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -4.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 -6.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 -6.9855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9255 -6.9855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 -7.8105 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 -7.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9255 -7.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 -8.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 18 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 45 50 4 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 2 0 0 0 0 M END > DB03557 > N-{1-[5-(1-Carbamoyl-2-Mercapto-Ethylcarbamoyl)-Pentylcarbamoyl]-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethyl}-3-{2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Acetylamino}-Succinamic Acid > C28H35F4N3O11P2 > 727.5321 > 727.1683 > 3-[[2-[4-(difluoro-phosphonomethyl)phenyl]acetyl]amino]-4-[[(2S)-3-[4-(difluoro-phosphonomethyl)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid > InChI=1/C28H35F4N3O11P2/c1-2-3-4-13-33-25(39)21(14-17-5-9-19(10-6-17)27(29,30)47(41,42)43)35-26(40)22(16-24(37)38)34-23(36)15-18-7-11-20(12-8-18)28(31,32)48(44,45)46/h5-12,21-22H,2-4,13-16H2,1H3,(H,33,39)(H,34,36)(H,35,40)(H,37,38)(H2,41,42,43)(H2,44,45,46)/t21-,22u/m0/s1/f/h33-35,37,41-42,44-45H > CCCCCNC(=O)C(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)NC(=O)C(CC(=O)O)NC(=O)CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O > CCCCCNC(=O)[C@H](CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)NC(=O)C(CC(=O)O)NC(=O)CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O $$$$ SDF file of DB03558 Sp-876 34 35 0 0 0 0 999 V2000 2.3608 -3.9785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 -3.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7198 -4.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4227 -3.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 -2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1256 -1.6246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 -1.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 -0.2269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6131 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6131 0.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 0.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 0.4405 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -0.3845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 1.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 -0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 -0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 -0.2739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 1.1550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4314 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2564 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6689 2.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2564 3.2984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4939 2.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 -0.2739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2564 0.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M END > DB03558 > Sp-876 > C20H25N3O10S > 499.4916 > 499.1261 > (2S)-2-[[4-[(2R)-2-(2-carboxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylbenzoyl]amino]pentanedioic acid > InChI=1/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m0/s1/f/h21-22,24,26,30H > C1CC(N(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)NCCC(=O)O > C1C[C@@H](N(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)NCCC(=O)O $$$$ SDF file of DB03559 Cyclohexylformamide 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 M END > DB03559 > Cyclohexylformamide > C7H13NO > 127.1842 > 127.0997 > N-cyclohexylformamide > InChI=1/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)/f/h8H > C1CCC(CC1)NC=O > C1CCC(CC1)NC=O $$$$ SDF file of DB03560 P-Hydroxybenzaldehyde 9 9 0 0 0 0 999 V2000 -0.0794 -1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 4 0 0 0 0 8 9 4 0 0 0 0 2 9 4 0 0 0 0 M END > DB03560 > P-Hydroxybenzaldehyde > C7H6O2 > 122.1213 > 122.0368 > 4-hydroxybenzaldehyde > InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H > C1=CC(=CC=C1C=O)O > C1=CC(=CC=C1C=O)O $$$$ SDF file of DB03561 Cyclohexane 6 6 0 0 0 0 999 V2000 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 M END > DB03561 > Cyclohexane > C6H12 > 84.1595 > 84.0939 > cyclohexane > InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2 > C1CCCCC1 > C1CCCCC1 $$$$ SDF file of DB03562 Tetrahydrodeoxyuridine 16 17 0 0 0 0 999 V2000 -0.7404 -2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 -2.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -1.2413 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2529 -0.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 -0.1614 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0375 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 -0.5739 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3474 -0.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 0.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 1.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 1.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 1.6289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 1.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > DB03562 > Tetrahydrodeoxyuridine > C9H14N2O5 > 230.2179 > 230.0903 > 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione > InChI=1/C9H14N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h5-6,8,12-13H,1-4H2,(H,10,14,15)/t5-,6+,8?/m0/s1/f/h10H > C1CN(C(=O)NC1=O)C2CC(C(O2)CO)O > C1CN(C(=O)NC1=O)C2C[C@@H]([C@H](O2)CO)O $$$$ SDF file of DB03563 Tetradecane 14 13 0 0 0 0 999 V2000 4.6441 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > DB03563 > Tetradecane > C14H30 > 198.388 > 198.2348 > tetradecane > InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3 > CCCCCCCCCCCCCC > CCCCCCCCCCCCCC $$$$ SDF file of DB03564 (4r)-2-Methylpentane-2,4-Diol 8 7 0 0 0 0 999 V2000 0.5577 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 0.1734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5874 -0.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 -0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 -1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 0.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -0.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > DB03564 > (4r)-2-Methylpentane-2,4-Diol > C6H14O2 > 118.1742 > 118.0994 > (4R)-2-methylpentane-2,4-diol > InChI=1/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m1/s1 > CC(CC(C)(C)O)O > C[C@H](CC(C)(C)O)O $$$$ SDF file of DB03565 1-O-Octyl-2-Heptylphosphonyl-Sn-Glycero-3-Phosphoethanolamine 31 30 0 0 0 0 999 V2000 6.4767 1.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9446 0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 0.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -0.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9123 -1.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -0.8762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 -1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 -1.3612 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5239 -0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 0.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 0.8214 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.0479 0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 1.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 1.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 2.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2999 3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 3.6345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -1.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -1.8462 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.7335 -2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -1.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 -1.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 -0.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 -0.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5843 0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6763 1.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB03565 > 1-O-Octyl-2-Heptylphosphonyl-Sn-Glycero-3-Phosphoethanolamine > C20H45NO8P2 > 489.5207 > 489.262 > [1-(2-aminoethoxy-hydroxyphosphoryl)oxy-3-octoxypropan-2-yl]oxy-heptylphosphinic acid > InChI=1/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/f/h22,24H > CCCCCCCCOCC(COP(=O)(O)OCCN)OP(=O)(CCCCCCC)O > CCCCCCCCOCC(COP(=O)(O)OCCN)OP(=O)(CCCCCCC)O $$$$ SDF file of DB03566 Spermidine 10 9 0 0 0 0 999 V2000 3.2151 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB03566 > Spermidine > C7H19N3 > 145.2459 > 145.1579 > N-(3-aminopropyl)butane-1,4-diamine > InChI=1/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 > C(CCNCCCN)CN > C(CCNCCCN)CN $$$$ SDF file of DB03567 N-Acetyl-2-Deoxy-2-Amino-Galactose 15 15 0 0 0 0 999 V2000 -1.1908 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.4675 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9526 -0.0550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6671 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.1825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2382 2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.7700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1908 1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.0550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1908 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > DB03567 > N-Acetyl-2-Deoxy-2-Amino-Galactose > C8H15NO6 > 221.2078 > 221.0899 > N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1/f/h9H > CC(=O)NC1C(C(C(OC1O)CO)O)O > CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O $$$$ SDF file of DB03568 Butanoic Acid 6 5 0 0 0 0 999 V2000 1.5480 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB03568 > Butanoic Acid > C4H8O2 > 88.1051 > 88.0524 > butanoic acid > InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H > CCCC(=O)O > CCCC(=O)O $$$$ SDF file of DB03569 4,5-Dehydro-L-Iduronic Acid 13 13 0 0 0 0 999 V2000 -0.1649 -1.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -1.0471 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5496 -0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.6346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03569 > 4,5-Dehydro-L-Iduronic Acid > C6H8O5 > 160.1247 > 160.0372 > (4S,5S)-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid > InChI=1/C6H8O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1,3-4,7-8H,2H2,(H,9,10)/t3-,4-/m0/s1/f/h9H > C1C(C(C=C(O1)C(=O)O)O)O > C1[C@@H]([C@H](C=C(O1)C(=O)O)O)O $$$$ SDF file of DB03570 Tris-Hydroxymethyl-Methyl-Ammonium 8 7 0 0 0 0 999 V2000 0.4125 -0.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1786 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 M CHG 1 2 1 M END > DB03570 > Tris-Hydroxymethyl-Methyl-Ammonium > C4H12NO3+ > 122.143 > 122.0817 > tris(hydroxymethyl)-methylazanium > InChI=1/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1 > C[N+](CO)(CO)CO > C[N+](CO)(CO)CO $$$$ SDF file of DB03571 3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)-Benzamide 29 32 0 0 0 0 999 V2000 5.0588 -0.0158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 1.2217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 2.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 1.4766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 0.8092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 0.1418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 -0.0158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 1.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 1.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -1.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 -0.6197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 -1.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 -1.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 0.0947 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 -1.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 -2.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 -2.7631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 -2.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 8 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 22 29 4 0 0 0 0 M END > DB03571 > 3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)-Benzamide > C18H13Cl2N7O2 > 430.2475 > 429.0508 > 3-(5-amino-7-oxo-3H-triazolo[5,4-d]pyrimidin-2-yl)-N-[(3,5-dichlorophenyl)methyl]benzamide > InChI=1/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)/f/h22,26H,21H2 > C1=CC(=CC(=C1)N2NC3=NC(=NC(=O)C3=N2)N)C(=O)NCC4=CC(=CC(=C4)Cl)Cl > C1=CC(=CC(=C1)N2NC3=NC(=NC(=O)C3=N2)N)C(=O)NCC4=CC(=CC(=C4)Cl)Cl $$$$ SDF file of DB03572 FR230513 23 25 0 0 0 0 999 V2000 3.3464 -2.3036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 -1.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 -0.8825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7353 -1.4449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 -2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 -2.4369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -1.0324 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6936 -1.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 -2.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 1.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 2.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 2.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 2.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 1.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 1.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 14 23 4 0 0 0 0 18 23 4 0 0 0 0 M END > DB03572 > FR230513 > C18H20N3O2+ > 310.3703 > 310.1556 > 1-[(2R)-1-hydroxy-4-naphthalen-1-ylbutan-2-yl]-3H-imidazol-1-ium-4-carboxamide > InChI=1/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)/p+1/t15-/m1/s1/fC18H20N3O2/h20H,19H2/q+1 > C1=CC=C2C(=C1)C=CC=C2CCC(CO)[N+]3=CNC(=C3)C(=O)N > C1=CC=C2C(=C1)C=CC=C2CC[C@H](CO)[N+]3=CNC(=C3)C(=O)N $$$$ SDF file of DB03573 WRR-99 26 26 0 0 0 0 999 V2000 -3.4899 -1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -0.4918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -1.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -0.4918 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0824 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 1.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 -0.9043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 0.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 -0.9043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2259 -1.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -1.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -0.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > DB03573 > WRR-99 > C19H28N2O5 > 364.436 > 364.1998 > (3S)-3-hydroxy-4-[[(2R)-1-(3-methylbutylamino)-1-oxo-4-phenylbutan-2-yl]amino]-4-oxobutanoic acid > InChI=1/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16+/m1/s1/f/h20-21,23H > CC(C)CCNC(=O)C(CCC1=CC=CC=C1)NC(=O)C(CC(=O)O)O > CC(C)CCNC(=O)[C@@H](CCC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)O $$$$ SDF file of DB03574 Ferricrocin-Iron 51 56 0 0 0 0 999 V2000 1.3257 1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 2.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 4.6942 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 2.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 1.7099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8502 1.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 -0.9474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0100 -0.2442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 -0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 -1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 -2.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -3.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1544 -3.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 -3.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 -4.1909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4254 -3.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 -3.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 -4.3732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -3.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 -4.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 -3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7226 -2.1040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 -0.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1103 -1.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -0.0044 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5490 0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 3.0524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 3.4931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 3.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 3.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 2.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -0.0495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 -0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 -0.4952 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3625 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 3.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 2.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 3.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 3.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 -0.9617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 -2.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 4 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 4 35 1 0 0 0 0 34 36 1 0 0 0 0 28 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 4 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 4 47 1 0 0 0 0 46 48 1 0 0 0 0 40 49 1 0 0 0 0 49 50 1 0 0 0 0 10 50 1 0 0 0 0 50 51 2 0 0 0 0 M END > DB03574 > Ferricrocin-Iron > C28H47N9O13 > 717.7253 > 717.3293 > N-[3-[5,17-bis[3-(acetyl-hydroxyamino)propyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide > InChI=1/C28H47N9O13/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41/h19-22,38,48-50H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46)/f/h29-34H > CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CO)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O > CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CO)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O $$$$ SDF file of DB03575 Phencyclidine 43 45 0 0 0 0 0 0 0999 V2000 3.8794 0.0430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6851 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6851 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3191 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 -0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3191 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8972 -0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 -1.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8972 -2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -1.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 -0.9983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 -1.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8134 1.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 1.0278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 -0.8684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 -0.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 1.7683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 1.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 0.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1991 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6291 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4391 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6291 2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 M END > DB03575 > Phencyclidine > C17H25N > 243.3871 > 243.1987 > 1-(1-phenylcyclohexyl)piperidine > InChI=1/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 > C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 > C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 $$$$ SDF file of DB03576 N-Pyridoxyl-Threonine-5-Monophosphate 23 23 0 0 0 0 999 V2000 1.5221 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -1.9011 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8077 -2.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -1.4886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0932 -0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 0.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 0.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 2.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 2.2239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 0.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 0.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 0.5739 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -0.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 1.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 0.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -1.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 -1.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -2.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 7 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END > DB03576 > N-Pyridoxyl-Threonine-5-Monophosphate > C3H9NO2 > 91.1091 > 91.0633 > (1R,2S)-1-aminopropane-1,2-diol > InChI=1/C3H9NO2/c1-2(5)3(4)6/h2-3,5-6H,4H2,1H3/t2-,3+/m0/s1 > CC(C(N)O)O > C[C@@H]([C@H](N)O)O $$$$ SDF file of DB03577 Alpha-Benzyl-Aminobenzyl-Phosphonic Acid 19 20 0 0 0 0 999 V2000 -0.3020 -1.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0638 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.1737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 5 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 M END > DB03577 > Alpha-Benzyl-Aminobenzyl-Phosphonic Acid > C14H16NO3P > 277.2555 > 277.0868 > [(R)-phenyl-(phenylmethylamino)methyl]phosphonic acid > InChI=1/C14H16NO3P/c16-19(17,18)14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,16,17,18)/t14-/m1/s1/f/h16-17H > C1=CC=C(C=C1)CNC(C2=CC=CC=C2)P(=O)(O)O > C1=CC=C(C=C1)CN[C@@H](C2=CC=CC=C2)P(=O)(O)O $$$$ SDF file of DB03578 Pyruvamide 6 5 0 0 0 0 999 V2000 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB03578 > Pyruvamide > C3H5NO2 > 87.0773 > 87.032 > 2-oxopropanamide > InChI=1/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6)/f/h4H2 > CC(=O)C(=O)N > CC(=O)C(=O)N $$$$ SDF file of DB03579 Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate 22 23 0 0 0 0 999 V2000 -2.3085 -1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 -1.9797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -1.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 -1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 -1.2936 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -0.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -2.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -1.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 0.9873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 1.7719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3029 2.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 2.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 3.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 2.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 0.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 12 21 4 0 0 0 0 2 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > DB03579 > Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate > C11H16N3O7P > 333.2344 > 333.0726 > [5-hydroxy-6-methyl-4-[[(3-oxo-1,2-oxazolidin-4-yl)amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate > InChI=1/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/f/h14,17-18H > CC1=NC=C(C(=C1O)CNC2CONC2=O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CNC2CONC2=O)COP(=O)(O)O $$$$ SDF file of DB03581 Glucose-6-Phosphate 16 15 0 0 0 0 999 V2000 -0.1518 -1.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.2973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9441 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -0.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -0.0229 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 0.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 0.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 0.1601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4291 0.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -0.2058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2742 -1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 0.2516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8551 1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 0.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > DB03581 > Glucose-6-Phosphate > C6H13O9P > 260.1358 > 260.0297 > [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate > InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1/f/h11-12H > C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB03582 N~2~-Succinylornithine 16 15 0 0 0 0 999 V2000 3.6617 -0.0516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -0.0516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0893 -0.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 -1.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 -0.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 1.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 1.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB03582 > N~2~-Succinylornithine > C9H16N2O5 > 232.2337 > 232.1059 > (2S)-5-amino-2-[(4-hydroxy-4-oxobutanoyl)amino]pentanoic acid > InChI=1/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1/f/h11,13,15H > C(CC(C(=O)O)NC(=O)CCC(=O)O)CN > C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN $$$$ SDF file of DB03583 (2e,3s)-3-Hydroxy-5'-[(4-Hydroxypiperidin-1-Yl)Sulfonyl]-3-Methyl-1,3-Dihydro-2,3'-Biindol-2'(1'h)-One 31 35 0 0 0 0 999 V2000 -0.5424 -2.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 -2.0609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0062 -2.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 -0.7260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2314 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2314 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 -2.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -2.8455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -1.8059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 -0.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 0.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 1.4400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 1.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 1.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 2.2470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 3.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3609 4.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 3.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 2.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 1 0 0 0 0 6 11 4 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 12 21 1 0 0 0 0 16 21 4 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 25 31 1 0 0 0 0 M END > DB03583 > (2e,3s)-3-Hydroxy-5'-[(4-Hydroxypiperidin-1-Yl)Sulfonyl]-3-Methyl-1,3-Dihydro-2,3'-Biindol-2'(1'h)-One > C22H23N3O5S > 441.5001 > 441.1358 > (3Z)-3-[(3S)-3-hydroxy-3-methyl-1H-indol-2-ylidene]-5-(4-hydroxypiperidin-1-yl)sulfonyl-1H-indol-2-one > InChI=1/C22H23N3O5S/c1-22(28)16-4-2-3-5-18(16)23-20(22)19-15-12-14(6-7-17(15)24-21(19)27)31(29,30)25-10-8-13(26)9-11-25/h2-7,12-13,23,26,28H,8-11H2,1H3,(H,24,27)/b20-19-/t22-/m0/s1/f/h24H > CC1(C2=CC=CC=C2NC1=C3C4=C(C=CC(=C4)S(=O)(=O)N5CCC(CC5)O)NC3=O)O > C[C@@]\1(C2=CC=CC=C2N/C1=C\3/C4=C(C=CC(=C4)S(=O)(=O)N5CCC(CC5)O)NC3=O)O $$$$ SDF file of DB03584 4-Deoxy-4-Thio-Beta-D-Glucopyranose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB03584 > 4-Deoxy-4-Thio-Beta-D-Glucopyranose > C6H12O5S > 196.2215 > 196.0405 > (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol > InChI=1/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m1/s1 > C(C1C(C(C(C(O1)O)O)O)S)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S)O $$$$ SDF file of DB03585 Oxyphenbutazone 44 46 0 1 0 0 0 0 0999 V2000 2.0000 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 2.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.3370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.2019 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6723 2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 2.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 3.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 4.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 0.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6791 -1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 1.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 1.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 2.3576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 3.3704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 2.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 3.2874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 4.0801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 4.3948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 4.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 5.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 1.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 -1.4512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6751 0.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 -1.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0119 -0.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -4.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 23 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > DB03585 > Oxyphenbutazone > C19H20N2O3 > 324.3737 > 324.1474 > 4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione > InChI=1/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3 > CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3 > CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3 $$$$ SDF file of DB03586 5(R)-5-Fluoro-Beta-D-Xylopyranosyl-Enzyme Intermediate 11 11 0 0 0 0 999 V2000 0.1299 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5588 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8444 0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 1.7250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M CHG 1 4 -1 M END > DB03586 > 5(R)-5-Fluoro-Beta-D-Xylopyranosyl-Enzyme Intermediate > C5H9FO5 > 168.1204 > 168.0434 > (3R,4R,5S,6R)-6-fluorooxane-2,3,4,5-tetrol > InChI=1/C5H9FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-10H/t1-,2-,3+,4-,5?/m0/s1 > C1(C(C(OC(C1O)F)O)O)O > [C@H]1([C@H](C(O[C@@H]([C@H]1O)F)O)O)O $$$$ SDF file of DB03587 Pyruvoyl Group 5 4 0 0 0 0 999 V2000 -0.1247 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > DB03587 > Pyruvoyl Group > C3H4O2 > 72.0627 > 72.0211 > 2-oxopropanal > InChI=1/C3H4O2/c1-3(5)2-4/h2H,1H3 > CC(=O)C=O > CC(=O)C=O $$$$ SDF file of DB03588 Diphenylacetic Acid 16 17 0 0 0 0 999 V2000 -1.0717 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 4 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 M END > DB03588 > Diphenylacetic Acid > C14H12O2 > 212.2439 > 212.0837 > 2,2-di(phenyl)acetic acid > InChI=1/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)/f/h15H > C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)O > C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)O $$$$ SDF file of DB03589 Alpha-Ketomalonic Acid 8 7 0 0 0 0 999 V2000 0.7145 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB03589 > Alpha-Ketomalonic Acid > C3H2O5 > 118.045 > 117.9902 > 2-oxopropanedioic acid > InChI=1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/f/h5,7H > C(=O)(C(=O)O)C(=O)O > C(=O)(C(=O)O)C(=O)O $$$$ SDF file of DB03590 2,6-Diaminopimelic Acid 13 12 0 0 0 0 999 V2000 1.4289 1.0154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 1.0154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03590 > 2,6-Diaminopimelic Acid > C7H14N2O4 > 190.1971 > 190.0954 > (2S,6R)-2,6-diaminoheptanedioic acid > InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/f/h10,12H > C(CC(C(=O)O)N)CC(C(=O)O)N > C(C[C@@H](C(=O)O)N)C[C@H](C(=O)O)N $$$$ SDF file of DB03591 RU82209 43 46 0 0 0 0 999 V2000 -0.6810 3.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 2.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 2.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 1.7047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 1.2922 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6975 1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 2.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 2.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 3.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 4.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 3.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 2.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 5.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 5.0047 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 5.0047 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 5.8297 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 5.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 5.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 6.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 0.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 -0.7703 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0118 -1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 -1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -2.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 -2.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 -1.9325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 -2.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 -2.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 -3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -4.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -4.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -3.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5102 -3.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 -5.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 -5.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 -6.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 -6.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 -6.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2397 -5.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 -1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 -0.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 33 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 36 41 4 0 0 0 0 28 42 1 0 0 0 0 23 42 1 0 0 0 0 42 43 2 0 0 0 0 M END > DB03591 > RU82209 > C31H34F2N3O6P > 613.5887 > 613.2153 > [[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]phenyl]-difluoromethyl]phosphonic acid > InChI=1/C31H34F2N3O6P/c1-21(37)34-28(19-22-12-16-26(17-13-22)31(32,33)43(40,41)42)29(38)35-27-9-5-6-18-36(30(27)39)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,34,37)(H,35,38)(H2,40,41,42)/t27-,28-/m0/s1/f/h34-35,40-41H > CC(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 > CC(=O)N[C@@H](CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 $$$$ SDF file of DB03592 Pterin-6-Yl-Methyl-Monophosphate 18 19 0 0 0 0 999 V2000 3.0960 1.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 1.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -0.5042 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 -1.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 0.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 -0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 7 14 4 0 0 0 0 14 15 4 0 0 0 0 4 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 2 18 1 0 0 0 0 M END > DB03592 > Pterin-6-Yl-Methyl-Monophosphate > C7H8N5O5P > 273.1427 > 273.0263 > (2-amino-4-oxo-1H-pteridin-6-yl)methyl dihydrogen phosphate > InChI=1/C7H8N5O5P/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-17-18(14,15)16/h1H,2H2,(H2,14,15,16)(H3,8,9,11,12,13)/f/h11,14-15H,8H2 > C1=C(N=C2C(=N1)NC(=NC2=O)N)COP(=O)(O)O > C1=C(N=C2C(=N1)NC(=NC2=O)N)COP(=O)(O)O $$$$ SDF file of DB03593 N7-Methyl-Guanosine-5'-Monophosphate 25 27 0 0 0 0 999 V2000 0.0161 -2.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 -1.9818 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2461 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 -0.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 0.1377 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8008 0.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 1.2176 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4682 1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 1.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 1.8519 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 2.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 1.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 2.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 1.4725 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2388 2.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 0.8051 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2938 0.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -0.4894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 -0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 -0.4894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 -1.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -2.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -2.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 2 25 4 0 0 0 0 18 25 4 0 0 0 0 M CHG 1 2 1 M END > DB03593 > N7-Methyl-Guanosine-5'-Monophosphate > C11H17N5O8P+ > 378.2551 > 378.0815 > [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1/fC11H17N5O8P/h13,20-21H,12H2/q+1 > CN1C=[N+](C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)COP(=O)(O)O)O)O > CN1C=[N+](C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB03594 1,2,4-Triazole 5 5 0 0 0 0 999 V2000 -0.2169 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 1 5 4 0 0 0 0 M END > DB03594 > 1,2,4-Triazole > C2H3N3 > 69.0653 > 69.0327 > 1H-1,2,4-triazole > InChI=1/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)/f/h4H > C1=NC=NN1 > C1=NC=NN1 $$$$ SDF file of DB03595 CRA_9785 24 26 0 0 0 0 999 V2000 3.2967 -1.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 -0.6792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5822 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 0.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 -0.9341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 1.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 2.2892 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 1.4642 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 2.5912 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 -0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 -0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -1.6956 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 15 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 13 23 4 0 0 0 0 23 24 1 0 0 0 0 M CHG 2 3 1 24 -1 M END > DB03595 > CRA_9785 > C15H12F3N4O2+ > 337.2766 > 337.0912 > 2-[5-(amino-azaniumylidenemethyl)-2H-benzimidazol-1-ium-2-yl]-4-(trifluoromethoxy)phenolate > InChI=1/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,14,23H,(H3,19,20)/p+1/fC15H12F3N4O2/h23h,21H,19-20H2/q+1 > C1=CC2=[NH+]C(N=C2C=C1C(=[NH2+])N)C3=C(C=CC(=C3)OC(F)(F)F)[O-] > C1=CC2=[NH+]C(N=C2C=C1C(=[NH2+])N)C3=C(C=CC(=C3)OC(F)(F)F)[O-] $$$$ SDF file of DB03596 N-[2-(1h-Indol-5-Yl)-Butyl]-4-Sulfamoyl-Benzamide 26 28 0 0 0 0 999 V2000 -1.8694 -1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 -0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 0.0159 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4404 0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 0.0159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 1.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 -1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 -0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 -1.2216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 -0.5072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -1.9361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 -1.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8694 0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8694 1.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 1.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 1.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 1.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5678 0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 3 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 21 25 4 0 0 0 0 25 26 4 0 0 0 0 18 26 4 0 0 0 0 M END > DB03596 > N-[2-(1h-Indol-5-Yl)-Butyl]-4-Sulfamoyl-Benzamide > C19H21N3O3S > 371.4533 > 371.1304 > N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoylbenzamide > InChI=1/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/t13-/m1/s1/f/h22H,20H2 > CCC(CNC(=O)C1=CC=C(C=C1)S(=O)(=O)N)C2=CC3=C(C=C2)NC=C3 > CC[C@H](CNC(=O)C1=CC=C(C=C1)S(=O)(=O)N)C2=CC3=C(C=C2)NC=C3 $$$$ SDF file of DB03597 Gamma-Glutamyl[S-(2-Iodobenzyl)Cysteinyl]Glycine 28 28 0 0 0 0 999 V2000 0.4338 -4.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -3.6978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1483 -2.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -2.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -1.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 -1.2228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 -0.3978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9952 0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 0.8397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 2.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 2.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 3.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 2.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 2.0772 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -0.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 0.8397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 2.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 2.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 2.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -4.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 -3.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -4.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 1 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END > DB03597 > Gamma-Glutamyl[S-(2-Iodobenzyl)Cysteinyl]Glycine > C17H22IN3O6S > 523.3426 > 523.0274 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2-iodophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C17H22IN3O6S/c18-11-4-2-1-3-10(11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1/f/h20-21,23,26H > C1=CC=C(C(=C1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)I > C1=CC=C(C(=C1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)I $$$$ SDF file of DB03598 Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] 30 33 0 0 0 0 999 V2000 0.9280 -3.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5155 -2.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 -0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5155 -0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 0.1971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 0.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -0.0578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 0.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 -0.2154 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 0.6096 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 -0.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 1.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 0.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 1.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 0.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 0.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 12 16 4 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 10 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 M END > DB03598 > Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] > C18H21N3O6S3 > 471.5708 > 471.0592 > 2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxothieno[4,5-e]thiazine-6-sulfonamide > InChI=1/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)/f/h19H2 > COC1=CC=CC(=C1)N2C(=CC3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N)CN4CCOCC4 > COC1=CC=CC(=C1)N2C(=CC3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N)CN4CCOCC4 $$$$ SDF file of DB03599 4-Thio-D-Glucose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB03599 > 4-Thio-D-Glucose > C6H12O5S > 196.2215 > 196.0405 > (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol > InChI=1/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m1/s1 > C(C1C(C(C(C(O1)O)O)O)S)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S)O $$$$ SDF file of DB03600 Decanoic Acid 12 11 0 0 0 0 999 V2000 3.8105 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB03600 > Decanoic Acid > C10H20O2 > 172.2646 > 172.1463 > decanoic acid > InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/f/h11H > CCCCCCCCCC(=O)O > CCCCCCCCCC(=O)O $$$$ SDF file of DB03601 5-Deoxyflavanone 19 21 0 0 0 0 999 V2000 3.2339 -1.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 -0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 -1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 0.0434 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3760 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 2.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 -0.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 -0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 -0.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 12 18 4 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 M END > DB03601 > 5-Deoxyflavanone > C15H12O4 > 256.2534 > 256.0736 > (2S)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one > InChI=1/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1 > C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O > C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O $$$$ SDF file of DB03602 S-Benzyl-Glutathione 27 27 0 0 0 0 999 V2000 0.3175 -4.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -3.6208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0320 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -1.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.3208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1114 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 0.9167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -4.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 -3.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -4.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 8 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END > DB03602 > S-Benzyl-Glutathione > C17H23N3O6S > 397.446 > 397.1308 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(phenylmethylsulfanyl)propan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1/f/h19-20,22,25H > C1=CC=C(C=C1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N > C1=CC=C(C=C1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N $$$$ SDF file of DB03603 Glucarate 14 13 0 0 0 0 999 V2000 0.2713 1.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 0.2349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3391 -0.2349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2713 -1.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 0.1175 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1528 0.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 -0.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 -1.1746 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5091 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -0.1175 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1528 -0.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 0.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 1.1746 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5091 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 8 -1 13 -1 M END > DB03603 > Glucarate > C6H10O8 > 210.1388 > 210.0376 > 2,3,4,5-tetrahydroxyhexanedioic acid > InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/f/h11,13H > C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O > C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O $$$$ SDF file of DB03604 [4-(4-Hydroxy-3-Iodo-Phenoxy)-3,5-Diiodo-Phenyl]-Acetic Acid 21 22 0 0 0 0 999 V2000 0.6804 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 3.3000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 11 18 4 0 0 0 0 9 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 5 21 4 0 0 0 0 M END > DB03604 > [4-(4-Hydroxy-3-Iodo-Phenoxy)-3,5-Diiodo-Phenyl]-Acetic Acid > C14H9I3O4 > 621.9323 > 621.7635 > 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid > InChI=1/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)/f/h19H > C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)O)I)I)O > C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)O)I)I)O $$$$ SDF file of DB03605 (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid 33 35 0 0 0 0 999 V2000 1.3439 1.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 1.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 2.4255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2326 1.2540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9873 1.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2465 2.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 3.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 4.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 3.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 0.4481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 -1.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 -1.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 -2.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 -2.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 -2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 -2.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -2.3786 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -3.4589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -3.1881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2886 0.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8124 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 -0.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -1.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 -1.9312 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 -1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 0.3356 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 31 32 4 0 0 0 0 26 32 4 0 0 0 0 32 33 1 0 0 0 0 M END > DB03605 > (2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid > C24H18Cl2F3NO3 > 496.3058 > 495.0616 > (2S)-2-[(2,4-dichlorobenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylpropanoic acid > InChI=1/C24H18Cl2F3NO3/c25-18-9-10-19(20(26)13-18)22(31)30(14-16-7-4-8-17(11-16)24(27,28)29)21(23(32)33)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,32,33)/t21-/m0/s1/f/h32H > C1=CC=C(C=C1)CC(C(=O)O)N(CC2=CC(=CC=C2)C(F)(F)F)C(=O)C3=C(C=C(C=C3)Cl)Cl > C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC2=CC(=CC=C2)C(F)(F)F)C(=O)C3=C(C=C(C=C3)Cl)Cl $$$$ SDF file of DB03606 (S)-Rolipram 20 22 0 0 0 0 999 V2000 -2.2227 -1.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 -1.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 -1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 -1.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 -0.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 0.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 1.1501 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4183 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6878 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 -0.5177 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8732 -1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 -0.6572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 0.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 0.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 M END > DB03606 > (S)-Rolipram > C16H21NO3 > 275.3428 > 275.1521 > (4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one > InChI=1/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1/f/h17H > COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3 > COC1=C(C=C(C=C1)[C@H]2CC(=O)NC2)OC3CCCC3 $$$$ SDF file of DB03607 D-Para-Chlorophenyl-1-Acetamidoboronic Acid Alanine 23 23 0 0 0 0 999 V2000 0.6927 1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 1.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 0.4532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 0.0407 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3238 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 1.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 1.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 2.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 2.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 3.7532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 2.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 1.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -0.7843 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 1.2157 -0.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 -0.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -1.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -2.8468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3907 -3.2593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -3.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 -2.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -4.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 7 13 4 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M CHG 1 14 -1 M END > DB03607 > D-Para-Chlorophenyl-1-Acetamidoboronic Acid Alanine > (2-amino-2-carboxyethoxy)[2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide $$$$ SDF file of DB03608 Diminazene 21 22 0 0 0 0 999 V2000 -1.9393 -3.8304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -3.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -3.8304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -0.1179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 0.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 1.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 2.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 2.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 3.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 2.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 7 20 4 0 0 0 0 20 21 4 0 0 0 0 4 21 4 0 0 0 0 M END > DB03608 > Diminazene > C14H15N7 > 281.3158 > 281.1389 > 4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide > InChI=1/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)/f/h15,17,19H,16,18H2/b15-13-,17-14-,21-20+ > C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N > C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N $$$$ SDF file of DB03609 3-Deoxyguanosine 19 21 0 0 0 0 999 V2000 2.4187 -0.1386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -0.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 -0.1386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 -0.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -0.2962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -0.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -1.6311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 -1.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 -1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 -2.6136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -1.3761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 0.4884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2794 1.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 1.8233 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5094 2.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 2.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 0.7434 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2164 0.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB03609 > 3-Deoxyguanosine > C10H13N5O4 > 267.2413 > 267.0968 > 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one > InChI=1/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,9+/m0/s1/f/h13H,11H2 > C1C(OC(C1O)N2C=NC3=C2NC(=NC3=O)N)CO > C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C2NC(=NC3=O)N)CO $$$$ SDF file of DB03610 Alpha,Alpha,Alpha-Trifluoro-P-Cresol 11 11 0 0 0 0 999 V2000 -0.0000 -2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > DB03610 > Alpha,Alpha,Alpha-Trifluoro-P-Cresol > C7H5F3O > 162.1092 > 162.0292 > 4-(trifluoromethyl)phenol > InChI=1/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H > C1=CC(=CC=C1C(F)(F)F)O > C1=CC(=CC=C1C(F)(F)F)O $$$$ SDF file of DB03611 L-2-Amino-4-Methoxy-Cis-but-3-Enoic Acid 9 8 0 0 0 0 999 V2000 2.3816 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4763 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB03611 > L-2-Amino-4-Methoxy-Cis-but-3-Enoic Acid > C5H9NO3 > 131.1299 > 131.0582 > (Z,2S)-2-amino-4-methoxybut-3-enoic acid > InChI=1/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2-/t4-/m0/s1/f/h7H > COC=CC(C(=O)O)N > CO\C=C/[C@@H](C(=O)O)N $$$$ SDF file of DB03612 3-Hydroxybutyryl-Coenzyme A 54 56 0 0 0 0 999 V2000 -2.2216 -9.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -8.6956 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6427 -9.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 -7.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -7.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -8.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 -6.7191 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 -6.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 -5.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 -5.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 -4.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 -3.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -4.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -3.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 -2.9154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 -2.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 -1.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 -1.7594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8179 -2.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 -0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 -1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 -0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -0.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0766 0.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 1.0376 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.9833 0.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 1.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 1.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 2.3430 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.0666 3.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 1.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 2.8279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 2.9773 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4931 3.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 4.0572 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7764 3.3898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6014 3.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 2.7224 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5465 1.9377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 1.7662 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 0.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 2.5732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1604 1.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 4.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 5.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 6.1767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 5.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 6.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 7.1593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 5.9218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 5.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 4.6843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 5.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 2 0 0 0 0 36 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 1 0 0 0 0 49 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 45 54 4 0 0 0 0 48 54 4 0 0 0 0 M END > DB03612 > 3-Hydroxybutyryl-Coenzyme A > C25H42N7O18P3S > 853.6234 > 853.152 > S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxybutanethioate > InChI=1/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1/f/h27-28,39-40,42,44H,26H2 > CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O > CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O $$$$ SDF file of DB03613 4-Hydroxyphenacyl Coenzyme A 58 61 0 0 0 0 999 V2000 3.3043 -0.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 -0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 0.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 0.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 1.7395 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.2305 1.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 1.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 3.0450 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.3137 3.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 2.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1614 3.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 3.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 3.6792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7402 4.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 4.7592 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5293 4.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3543 4.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 3.4243 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2993 2.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 2.4682 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 1.6612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 3.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 2.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2993 5.5438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 6.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2993 6.8787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 6.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 7.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 7.8612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 6.6237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 5.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 5.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 5.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 -1.0575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0651 -1.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 -0.9081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 -2.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -3.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 -3.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 -3.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 -4.5256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -4.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -5.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 -6.0172 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 -6.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5556 -7.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 -6.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 -7.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 -8.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 -9.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 -9.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 -10.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 -9.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9744 -8.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 1 0 0 0 0 55 57 4 0 0 0 0 57 58 4 0 0 0 0 52 58 4 0 0 0 0 M END > DB03613 > 4-Hydroxyphenacyl Coenzyme A > C29H42N7O18P3S > 901.6662 > 901.152 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-4-[[3-[2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl] hydrogen phosphate > InChI=1/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-20(39)31-9-10-58-12-18(38)16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,19,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,39)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t19-,22-,23-,24+,28-/m1/s1/f/h31-32,43-44,46,48H,30H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)C4=CC=C(C=C4)O)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)C4=CC=C(C=C4)O)O $$$$ SDF file of DB03614 Co-Methylcobalamin 92102 0 0 0 0 999 V2000 3.6018 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 0.3359 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5567 1.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 2.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 1.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 1.4777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4693 0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 2.1294 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1749 2.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 3.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 4.1846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4198 4.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 1.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 1.1084 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5701 0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 0.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 -0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 -0.1660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7571 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 -1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 -0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0754 0.1069 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8910 0.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0524 1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 1.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4946 1.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7087 1.4687 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2762 2.0815 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6634 2.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 2.8237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0719 3.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3165 3.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7427 3.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0441 3.3623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 2.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 2.5646 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.1250 3.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0252 4.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 4.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3999 4.1922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 5.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 0.5828 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 -0.2877 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.9933 -0.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2291 -0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7906 0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2198 1.0974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5840 0.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 -0.9456 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0850 -1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8608 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0893 -2.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 -3.3378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8845 -2.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 -1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -0.6330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2575 0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 -0.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 0.1404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 -0.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 0.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 0.0175 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.0164 0.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8328 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9549 -0.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 -1.4513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9489 -1.7720 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1516 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 -2.5901 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8044 -2.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 -2.0884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0617 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5030 -2.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -3.0669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 -2.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -3.5427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -4.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -4.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1177 -5.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 -6.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8883 -5.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5287 -5.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0188 -4.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -3.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 16 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 34 40 1 0 0 0 0 30 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 31 46 1 0 0 0 0 17 46 1 0 0 0 0 22 46 1 0 0 0 0 26 46 1 0 0 0 0 46 47 1 0 0 0 0 27 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 48 54 1 0 0 0 0 25 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 23 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 0 0 0 0 21 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 0 0 0 0 2 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 2 0 0 0 0 70 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 74 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 77 82 1 0 0 0 0 82 83 4 0 0 0 0 83 84 4 0 0 0 0 84 85 4 0 0 0 0 85 86 4 0 0 0 0 86 87 4 0 0 0 0 87 88 1 0 0 0 0 87 89 4 0 0 0 0 89 90 1 0 0 0 0 89 91 4 0 0 0 0 91 92 4 0 0 0 0 82 92 4 0 0 0 0 85 92 4 0 0 0 0 M CHG 4 17 1 22 1 26 1 31 1 M END > DB03614 > Co-Methylcobalamin > C63H91CoN13O14P- > 1344.3823 > 1343.5878 > 5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-[2-({2-[({[5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]propyl}carbamoyl)ethyl]-1,3,4,7,9,14,14,17,19-nonamethyl-2$l^{5},22$l^{5},23$l^{5},24$l^{5}-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17,21-heptaene-2,22,23,24-tetrakis(ylium) > InChI=1/C62H88N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);1H3;/q;-1;/b42-23-,54-32-,55-33-;;/t31-,34-,35-,36-,37+,41-,52-,53-,57+,59-,60+,61+,62+;;/m1../s1/f/h69,85H,63-68H2;; > [CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5=NC4=C(C6=NC(=CC7=NC(=C(C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)C(C6CCC(=O)N)(C)C)C)CC(=O)N)C)O.[Co] > [CH3-].CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]\4([C@H](C5=N/C4=C(\C6=N/C(=C\C7=N/C(=C(\C8=N[C@@]5([C@@]([C@@H]8CCC(=O)N)(C)CC(=O)N)C)/C)/[C@@]([C@@H]7CCC(=O)N)(C)CC(=O)N)/C([C@@H]6CCC(=O)N)(C)C)/C)CC(=O)N)C)O.[Co] $$$$ SDF file of DB03615 Ribostamycin 31 33 0 0 0 0 999 V2000 -3.3689 -1.5060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 -0.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 -0.5498 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7549 -1.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -0.9914 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3959 -1.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -1.4330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9631 -2.0461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7081 -2.8307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -1.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -1.0899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8319 -0.9184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 -0.4768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7279 0.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -0.6484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1139 -0.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 0.7494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1535 1.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 1.8293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8209 2.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5746 1.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 2.0842 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1139 2.8689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 1.4168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9410 1.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -0.2068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0916 -0.4617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 0.4063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7957 1.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 0.2348 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6041 0.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB03615 > Ribostamycin > C17H34N4O10 > 454.4727 > 454.2275 > 5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol > InChI=1/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2 > C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)O)O)O)N > C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)O)O)O)N $$$$ SDF file of DB03616 Kabiramide C 67 70 0 0 0 0 999 V2000 1.4036 -3.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 -3.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 -2.3690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2470 -2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 -2.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 -2.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 -2.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 -1.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6274 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 -1.4396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 -0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8407 0.0212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8661 0.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1076 1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 0.5368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7553 2.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1584 2.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5952 3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7703 3.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 2.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9234 3.7052 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1255 4.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 4.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 3.8833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0003 4.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 3.8559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7699 4.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 3.1861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3023 3.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 2.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 1.8948 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4338 1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -0.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -1.2916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7021 -1.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 -1.6504 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9581 -0.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 -0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2628 -2.0608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0326 -2.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5886 -2.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3245 -1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 -0.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9831 -2.2265 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.8924 -3.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7344 -1.8867 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.8189 -1.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5727 -0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4006 -2.3728 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.3138 -3.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1539 -2.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8212 -2.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5748 -2.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6611 -1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2423 -2.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9960 -2.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 -1.9212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1168 -2.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 2.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 2.8843 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9704 3.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 3.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 12 16 4 0 0 0 0 15 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 17 21 4 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 38 62 1 0 0 0 0 3 62 1 0 0 0 0 62 63 1 0 0 0 0 33 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 M END > DB03616 > Kabiramide C > C48H75N5O14 > 946.1342 > 945.5311 > 16-[amino(hydroxy)methoxy]-12-hydroxy-20-[(10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl]-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one > InChI=1/C48H75N5O14/c1-27-19-33(66-48(49)58)21-43(57)67-41(22-40(60-9)28(2)15-16-37(55)30(4)44(61-10)29(3)17-18-53(7)26-54)32(6)39(59-8)13-12-14-42-50-35(24-63-42)46-52-36(25-65-46)47-51-34(23-64-47)45(62-11)31(5)38(56)20-27/h12,14,17-18,23-25,27-33,38-41,44-45,48,54,56,58H,13,15-16,19-22,26,49H2,1-11H3/b14-12+,18-17+/t27-,28-,29+,30-,31-,32+,33-,38-,39-,40-,41-,44+,45+,48+/m0/s1 > CC1CC(CC(=O)OC(C(C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(C1)O)C)OC)OC)C)CC(C(C)CCC(=O)C(C)C(C(C)C=CN(C)CO)OC)OC)OC(N)O > C[C@H]1C[C@@H](CC(=O)O[C@H]([C@@H]([C@H](C\C=C\C2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)[C@@H]([C@H]([C@H](C1)O)C)OC)OC)C)C[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H]([C@H](C)\C=C\N(C)CO)OC)OC)O[C@H](N)O $$$$ SDF file of DB03617 Modified Acarbose Hexasaccharide 64 69 0 0 0 0 999 V2000 -1.4307 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 1.6212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7162 2.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 2.8587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0017 3.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 2.8587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7127 2.0337 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0017 1.6212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 1.6212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4272 0.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 2.0337 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1417 2.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 3.2712 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4272 4.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 4.5087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 1.6212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 0.7962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1417 0.3837 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7292 1.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.4413 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4272 -0.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -0.8538 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8562 -1.6788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -2.0913 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4272 -1.6788 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8397 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 -2.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 -2.9163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0017 -3.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -2.9163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7162 -2.0913 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0017 -1.6788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 -1.6788 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4307 -0.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 -2.0913 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1451 -2.9163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 -3.3288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4307 -4.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 -4.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -1.6788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 -0.8538 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1451 -0.4413 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7326 -1.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 0.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 0.7962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4471 1.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 0.3837 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2886 0.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 -0.4413 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2886 -0.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -3.3288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4272 -4.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -2.9163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8562 -3.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2851 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 0.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 3.2712 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4307 4.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 2.8587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8596 3.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 2.0337 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8596 1.6212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 30 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 41 49 1 0 0 0 0 49 50 1 0 0 0 0 28 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 24 53 1 0 0 0 0 53 54 1 0 0 0 0 22 55 1 0 0 0 0 55 56 2 0 0 0 0 17 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 4 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 2 63 1 0 0 0 0 63 64 1 0 0 0 0 M END > DB03617 > Modified Acarbose Hexasaccharide > C37H63NO26 > 937.8872 > 937.3638 > (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)-1-cyclohex-2-enyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol > InChI=1/C37H63NO26/c1-8-15(18(44)25(51)34(57-8)63-31-13(6-40)59-36(27(53)22(31)48)61-29-10(3)56-33(55)24(50)21(29)47)38-12-4-11(5-39)30(20(46)17(12)43)62-37-28(54)23(49)32(14(7-41)60-37)64-35-26(52)19(45)16(42)9(2)58-35/h4,8-10,12-55H,5-7H2,1-3H3/t8-,9-,10-,12+,13-,14-,15-,16-,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m1/s1 > CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)C)CO)O)O)NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)O)CO > C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)C)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)O)O)CO $$$$ SDF file of DB03618 2-(Acetylamino)-2-Deoxy-4-O-Beta-D-Galactopyranosyl-Alpha-D-Glucopyranose 26 27 0 0 0 0 999 V2000 -0.7145 -2.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.6019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.7769 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 -1.3644 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1434 -1.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5394 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7145 -0.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.9356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.3481 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7145 3.1731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.9356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1434 2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.1106 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1434 0.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3644 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7145 -1.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 12 25 1 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > DB03618 > 2-(Acetylamino)-2-Deoxy-4-O-Beta-D-Galactopyranosyl-Alpha-D-Glucopyranose > C14H25NO11 > 383.3484 > 383.1428 > N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide > InChI=1/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13+,14+/m1/s1/f/h15H > CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O > CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O $$$$ SDF file of DB03619 Deoxycholic Acid 28 31 0 0 0 0 999 V2000 0.9495 -1.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 -1.2683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3085 -1.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 -2.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 -2.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -1.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 -3.1806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 -0.4837 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7315 0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 0.5963 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2525 1.0088 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2525 1.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 2.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 1.8338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3959 2.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 1.8338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8249 2.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 1.0088 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6815 0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 0.5963 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9670 -0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 -0.6412 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2525 -1.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -0.2287 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4032 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 8 27 1 0 0 0 0 11 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > DB03619 > Deoxycholic Acid > C24H40O4 > 392.572 > 392.2927 > (4R)-4-[(3R,5R,8R,9S,10S,12S,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid > InChI=1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24u/m1/s1/f/h27H > CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C > C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2C1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C $$$$ SDF file of DB03620 5alpha-Androstan-3,17-Dione 21 24 0 0 0 0 999 V2000 -0.8964 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -0.3244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6108 0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -1.1494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1819 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 -0.3244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1819 0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1819 0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.9131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1883 1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0317 -0.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 1.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB03620 > 5alpha-Androstan-3,17-Dione > C19H28O2 > 288.4244 > 288.2089 > (5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione > InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 > CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C > C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C $$$$ SDF file of DB03621 L-709,587 67 72 0 0 0 0 999 V2000 4.5097 -2.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 -2.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 -1.5878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9661 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 -1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8077 0.4286 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5371 0.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 1.4080 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6428 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 2.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7232 3.0936 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5121 3.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 3.4179 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2141 3.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 3.8200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8856 4.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 4.6194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3887 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 4.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 3.2440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4273 3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 4.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 3.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 4.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 3.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 2.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 2.5494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7046 3.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 2.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 1.7322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6811 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 0.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 -0.7280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4096 -1.2950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0720 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -1.6726 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9136 -2.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 -1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.6420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -1.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 -0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6666 -2.4493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3734 -2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 -2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -3.2507 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8083 -3.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -3.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4977 -2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9265 -2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7107 -2.1494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 -1.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1957 -2.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7108 -3.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9265 -3.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 -3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 -3.6722 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6739 -3.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 -4.4906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 -4.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 3 44 1 0 0 0 0 44 45 2 0 0 0 0 38 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 1 0 0 0 0 58 60 4 0 0 0 0 60 61 4 0 0 0 0 61 62 4 0 0 0 0 57 62 4 0 0 0 0 62 63 4 0 0 0 0 54 63 4 0 0 0 0 52 64 1 0 0 0 0 64 65 1 0 0 0 0 49 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 M END > DB03621 > L-709,587 > C52H76N2O13 > 937.1654 > 936.5347 > (18Z)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-{3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl}prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone > InChI=1/C52H76N2O13/c1-11-35-23-29(2)46(57)30(3)24-44(63-9)48-45(64-10)25-32(5)52(61,67-48)49(58)50(59)54-20-13-12-14-39(54)51(60)66-47(33(6)40(55)28-41(35)56)31(4)22-34-15-18-42(43(26-34)62-8)65-37-16-17-38-36(27-37)19-21-53(38)7/h16-17,19,21-23,27,30,32-35,39-40,42-48,55,57,61H,11-15,18,20,24-26,28H2,1-10H3/b29-23-,31-22+/t30-,32-,33-,34+,35-,39+,40+,42-,43-,44+,45+,46-,47-,48-,52-/m1/s1 > CCC1C=C(C(C(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)OC5=CC6=C(C=C5)N(C=C6)C)C)O)C)OC)OC)C)O)C > CC[C@@H]1\C=C(\[C@H]([C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)OC5=CC6=C(C=C5)N(C=C6)C)/C)O)C)OC)OC)C)O)/C $$$$ SDF file of DB03622 2-Hydroxy-5-[4-(2-Hydroxy-Ethyl)-Piperidin-1-Yl]-5-Phenyl-1h-Pyrimidine-4,6-Dione 24 26 0 0 0 0 999 V2000 1.0843 -3.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 -2.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -2.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 -1.7552 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2599 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -0.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 -0.0566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 0.8131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9264 1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 0.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 1.9345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 2.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2734 2.2352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 1.6882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 3.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -0.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 -0.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 0.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 14 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 M END > DB03622 > 2-Hydroxy-5-[4-(2-Hydroxy-Ethyl)-Piperidin-1-Yl]-5-Phenyl-1h-Pyrimidine-4,6-Dione > C17H21N3O4 > 331.3663 > 331.1532 > 5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione > InChI=1/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)/f/h18-19H > C1CN(CCC1CCO)C2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3 > C1CN(CCC1CCO)C2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3 $$$$ SDF file of DB03623 9-(4-Hydroxyphenyl)-2,7-Phenanthroline 21 24 0 0 0 0 999 V2000 3.5724 -1.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.3161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 19 20 4 0 0 0 0 11 20 4 0 0 0 0 20 21 4 0 0 0 0 8 21 4 0 0 0 0 M END > DB03623 > 9-(4-Hydroxyphenyl)-2,7-Phenanthroline > C18H12N2O > 272.3007 > 272.095 > 4-(2H-2,7-phenanthrolin-9-ylidene)cyclohexa-2,5-dien-1-one > InChI=1/C18H12N2O/c21-15-4-1-12(2-5-15)14-9-16-17-11-19-8-7-13(17)3-6-18(16)20-10-14/h1-11,19H > C1=CC(=O)C=CC1=C2C=C3C(=CC=C4C3=CNC=C4)N=C2 > C1=CC(=O)C=CC1=C2C=C3C(=CC=C4C3=CNC=C4)N=C2 $$$$ SDF file of DB03624 7-(Carboxyamino)-8-Amino-Nonanoic Acid 16 15 0 0 0 0 999 V2000 -0.4465 -1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 -0.6703 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8755 -1.0828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 0.1547 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4465 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -0.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8403 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 0.5672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -0.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3044 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB03624 > 7-(Carboxyamino)-8-Amino-Nonanoic Acid > C10H20N2O4 > 232.2768 > 232.1423 > (7R,8S)-8-amino-7-(carboxyamino)nonanoic acid > InChI=1/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/t7-,8+/m0/s1/f/h13,15H > CC(C(CCCCCC(=O)O)NC(=O)O)N > C[C@@H]([C@@H](CCCCCC(=O)O)NC(=O)O)N $$$$ SDF file of DB03625 5,10-Dideazatetrahydrofolic Acid 32 34 0 0 0 0 999 V2000 5.5595 -2.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -2.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -1.2504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1305 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1305 -0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -2.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 -2.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -2.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -1.2504 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2727 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 -0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 1.2246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 1.6371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0142 2.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 3.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 4.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4431 4.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4431 1.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1305 -2.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 10 31 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 2 32 1 0 0 0 0 M END > DB03625 > 5,10-Dideazatetrahydrofolic Acid > C21H25N5O6 > 443.4531 > 443.1805 > (2S)-2-[[4-[2-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pyrido[5,6-e]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid > InChI=1/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1/f/h23-25,27,31H,22H2 > C1C(CNC2=C1C(=O)N=C(N2)N)CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O > C1[C@H](CNC2=C1C(=O)N=C(N2)N)CCC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O $$$$ SDF file of DB03626 5-Methoxy-1,2-Dimethyl-3-(Phenoxymethyl)Indole-4,7-Dione 23 25 0 0 0 0 999 V2000 3.3918 0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6773 0.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 2.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 1.6247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 2.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5606 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 0.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -0.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 -1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 -1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -2.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 -3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 -2.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 -2.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 -0.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 12 21 4 0 0 0 0 7 21 4 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > DB03626 > 5-Methoxy-1,2-Dimethyl-3-(Phenoxymethyl)Indole-4,7-Dione > C18H17NO4 > 311.3319 > 311.1158 > 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione > InChI=1/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3 > CC1=C(C2=C(N1C)C(=O)C=C(C2=O)OC)COC3=CC=CC=C3 > CC1=C(C2=C(N1C)C(=O)C=C(C2=O)OC)COC3=CC=CC=C3 $$$$ SDF file of DB03627 Adamantane 10 12 0 0 0 0 999 V2000 -0.1569 -0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 0.2278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3234 0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 1.0342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0401 0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -0.3540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1894 -1.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 -0.6487 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1776 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 4 10 1 0 0 0 0 M END > DB03627 > Adamantane > C10H16 > 136.234 > 136.1252 > adamantane > InChI=1/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2 > C1C2CC3CC1CC(C2)C3 > C1C2CC3CC1CC(C2)C3 $$$$ SDF file of DB03628 ISO24 15 15 0 0 0 0 999 V2000 0.3334 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 -2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 0.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 0.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 1.9525 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 1.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 1.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 2.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 -1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 6 14 4 0 0 0 0 14 15 4 0 0 0 0 3 15 4 0 0 0 0 M END > DB03628 > ISO24 > C9H12NO4P > 229.1696 > 229.0504 > (4-ethylphenyl)carbamoylphosphonic acid > InChI=1/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)/f/h10,12-13H > CCC1=CC=C(C=C1)NC(=O)P(=O)(O)O > CCC1=CC=C(C=C1)NC(=O)P(=O)(O)O $$$$ SDF file of DB03629 Pyridoxal-5'-Phosphate-N-Oxide 17 17 0 0 0 0 999 V2000 -0.4203 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 2.0625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 -1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8492 -1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 8 15 4 0 0 0 0 15 16 4 0 0 0 0 2 16 4 0 0 0 0 16 17 1 0 0 0 0 M CHG 2 16 1 17 -1 M END > DB03629 > Pyridoxal-5'-Phosphate-N-Oxide > C8H12NO7P > 265.1571 > 265.0351 > [hydroxy-(5-hydroxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl] dihydrogen phosphate > InChI=1/C8H12NO7P/c1-4-6(8(11)16-17(13,14)15)3-9(12)5(2)7(4)10/h3,8,10-11H,1-2H3,(H2,13,14,15)/f/h13-14H > CC1=C(C(=[N+](C=C1C(O)OP(=O)(O)O)[O-])C)O > CC1=C(C(=[N+](C=C1C(O)OP(=O)(O)O)[O-])C)O $$$$ SDF file of DB03630 2-Iodobenzylthio Group 9 9 0 0 0 0 999 V2000 0.7939 -1.5583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -0.3208 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 M END > DB03630 > 2-Iodobenzylthio Group > C7H7IS > 250.1 > 249.9313 > (2-iodophenyl)methanethiol > InChI=1/C7H7IS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2 > C1=CC=C(C(=C1)CS)I > C1=CC=C(C(=C1)CS)I $$$$ SDF file of DB03631 3-(4-Hydroxy-3-Imino-6-Oxo-Cyclohexa-1,4-Dienyl)-Alanine 15 15 0 0 0 0 999 V2000 1.1432 -0.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.1825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2858 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 1.7050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 0.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB03631 > 3-(4-Hydroxy-3-Imino-6-Oxo-Cyclohexa-1,4-Dienyl)-Alanine > 2-amino-3-(4-hydroxy-3-imino-6-oxocyclohexa-1,4-dien-1-yl)propanoic acid $$$$ SDF file of DB03632 Argifin 48 49 0 0 0 0 999 V2000 -3.9673 -6.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 -5.9312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 -5.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0689 -4.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6427 -4.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -3.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 -3.4609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 -3.3754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 -2.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 -1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 -0.8179 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1560 -1.4091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 -1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -2.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 -1.8093 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5720 -2.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 -1.5605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 -1.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 -0.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 0.4930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2132 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3433 2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 2.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 2.6601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4860 2.5621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 2.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 2.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 1.5382 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5251 2.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 2.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 3.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 4.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 4.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 4.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 3.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 0.7572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0482 -0.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 -0.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 3.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 3.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 3.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 1.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 33 38 4 0 0 0 0 31 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 12 41 1 0 0 0 0 41 42 2 0 0 0 0 27 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 22 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 M END > DB03632 > Argifin > C29H41N9O10 > 675.6901 > 675.2976 > (2R,5S,8S,11S,15S)-5-[3-[[amino-(methylcarbamoylamino)methylidene]amino]propyl]-2,7-dimethyl-3,6,9,13,17-pentaoxo-8-(phenylmethyl)-1,4,7,10,14-pentazacycloheptadecane-11,15-dicarboxylic acid > InChI=1/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1/f/h31,33-37,44,46H,30H2/b32-28+ > CC1C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)NC(CC(=O)N1)C(=O)O)C(=O)O)CC2=CC=CC=C2)C)CCCN=C(N)NC(=O)NC > C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N1)C(=O)O)C(=O)O)CC2=CC=CC=C2)C)CCCN=C(N)NC(=O)NC $$$$ SDF file of DB03633 Lpc-Ether 34 33 0 0 0 0 999 V2000 11.0533 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3388 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6243 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9099 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1954 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4809 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7665 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 0.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 0.2426 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2361 1.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9506 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6651 0.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3795 -0.1699 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -4.9670 -0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 0.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0940 -0.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8085 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5230 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2374 -0.1699 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.6499 -0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8249 0.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9519 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 M CHG 1 31 1 M END > DB03633 > Lpc-Ether > C26H57NO6P+ > 510.7076 > 510.3924 > 2-[hydroxy-[(2R)-2-hydroxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium > InChI=1/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/p+1/t26-/m1/s1/fC26H57NO6P/h29H/q+1 > CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)O > CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O $$$$ SDF file of DB03634 1,3-Di(N-Propyloxy-a-Mannopyranosyl)-Carbomyl 5-Methyazido-Benzene 46 48 0 0 0 0 999 V2000 -4.5043 -4.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 -4.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 -3.4435 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5043 -3.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5043 -2.2060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7898 -1.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 -2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 -2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9319 -1.7935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -3.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 -1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -2.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -3.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 -3.4435 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0694 -3.8560 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1.9260 -0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 -0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 0.6815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 2.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 3.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 3.9815 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0694 4.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 5.2190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7838 5.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 5.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 5.6315 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3549 6.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 5.2190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9260 5.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 4.3940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9260 3.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 -1.7935 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.2187 -0.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9332 -2.2060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.6477 -1.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9332 -3.0310 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.6477 -3.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 2 0 0 0 0 15 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 13 22 4 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 30 39 1 0 0 0 0 39 40 1 0 0 0 0 5 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 3 45 1 0 0 0 0 45 46 1 0 0 0 0 M CHG 2 18 1 19 -1 M END > DB03634 > 1,3-Di(N-Propyloxy-a-Mannopyranosyl)-Carbomyl 5-Methyazido-Benzene > C27H41N5O14 > 659.6395 > 659.265 > 5-(azidomethyl)-N,N'-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide > InChI=1/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22+,23+,26+,27+/m1/s1/f/h29-30H > C1=C(C=C(C=C1C(=O)NCCCOC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCOC3C(C(C(C(O3)CO)O)O)O)CN=[N+]=[N-] > C1=C(C=C(C=C1C(=O)NCCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)NCCCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CN=[N+]=[N-] $$$$ SDF file of DB03635 Ethanesulfonic Acid 6 5 0 0 0 0 999 V2000 1.1693 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -0.0450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -0.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 0.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 M END > DB03635 > Ethanesulfonic Acid > C2H6O3S > 110.1322 > 110.0038 > ethanesulfonic acid > InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/f/h3H > CCS(=O)(=O)O > CCS(=O)(=O)O $$$$ SDF file of DB03636 Glycinamid 5 4 0 0 0 0 999 V2000 1.1226 -0.2160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 0.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > DB03636 > Glycinamid > C2H6N2O > 74.0818 > 74.048 > 2-aminoacetamide > InChI=1/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)/f/h4H2 > C(C(=O)N)N > C(C(=O)N)N $$$$ SDF file of DB03637 Guanidine-3-Propanol 8 7 0 0 0 0 999 V2000 -1.2503 -0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 0.3094 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5359 0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M CHG 1 3 1 M END > DB03637 > Guanidine-3-Propanol > C4H11N3O > 117.1496 > 117.0902 > 2-(3-hydroxypropyl)guanidine > InChI=1/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)/f/h5-6H2 > C(CN=C(N)N)CO > C(CN=C(N)N)CO $$$$ SDF file of DB03638 Cytidyl-2'-5'-Phospho-Guanosine 40 44 0 0 0 0 999 V2000 1.7006 -2.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 -3.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 -2.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -3.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -2.9078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 -3.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -4.2427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 -4.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 -5.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 -3.9878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 -2.1232 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9974 -1.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 -0.7883 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2274 -0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 0.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 0.9524 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.9501 1.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 1.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 1.9086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5095 1.3566 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4233 0.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 1.7691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9776 1.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 0.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 2.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 2.6623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8195 3.3767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 4.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 4.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 4.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 4.0912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 3.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 2.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 5.5202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -1.0433 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9344 -0.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -1.8683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9344 -2.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 21 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 34 35 2 0 0 0 0 32 36 1 0 0 0 0 14 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 12 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > DB03638 > Cytidyl-2'-5'-Phospho-Guanosine > C19H25N8O12P > 588.422 > 588.133 > [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate > InChI=1/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)17-13(11(30)6(3-28)37-17)39-40(34,35)36-4-7-10(29)12(31)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1/f/h24,34H,20-21H2 > C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4NC(=NC5=O)N)O)O > C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4NC(=NC5=O)N)O)O $$$$ SDF file of DB03639 1-Guanidinium-7-Aminoheptane 12 11 0 0 0 0 999 V2000 3.8105 0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > DB03639 > 1-Guanidinium-7-Aminoheptane > C8H22N4 > 174.2871 > 174.1844 > N-(7-aminoheptyl)methanetriamine > InChI=1/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2 > C(CCCN)CCCNC(N)N > C(CCCN)CCCNC(N)N $$$$ SDF file of DB03640 Beta-Hydroxyaspartic Acid 10 9 0 0 0 0 999 V2000 -0.4732 -0.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3785 0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4732 0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB03640 > Beta-Hydroxyaspartic Acid > 2-amino-3-hydroxybutanedioic acid $$$$ SDF file of DB03641 2,4(1h,3h)-Pyrimidinedione, 1-[2-Deoxy-5-O-[Hydroxy(Phosphonoamino)Phosphinyl]-Beta-D-Erythro-Pentofuranosyl]- 24 25 0 0 0 0 999 V2000 0.2445 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 -1.5529 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2841 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 -0.4729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4994 -0.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -0.8854 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8105 -0.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -0.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 -0.1710 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.0480 -0.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 0.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 -0.1710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 0.5435 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 1.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 0.0120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 1.3174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 1.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 17 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > DB03641 > 2,4(1h,3h)-Pyrimidinedione, 1-[2-Deoxy-5-O-[Hydroxy(Phosphonoamino)Phosphinyl]-Beta-D-Erythro-Pentofuranosyl]- > C9H15N3O10P2 > 387.177 > 387.0233 > [[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid > InChI=1/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8+/m0/s1/f/h10-11,16-17,19H > C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(O)O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(O)O)O)O $$$$ SDF file of DB03642 Benzofuran-2-Carboxylic Acid {(S)-3-Methyl-1-[3-Oxo-1-(Pyridin-2-Ylsulfonyl)Azepan-4-Ylcarbamoyl]Butyl}Amide 37 40 0 0 0 0 999 V2000 -0.9121 -2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 -2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -3.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -2.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 -1.4133 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9121 -1.4133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 -2.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 -2.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 -2.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 -1.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 -1.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 -1.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 -1.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 -2.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 -2.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 -2.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 0.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -0.6988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 0.0157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3856 -0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 1.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 1.7871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 1.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 0.5744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 2.6098 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 2.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 2.5481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 3.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 3.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0376 4.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 5.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 4.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 3.8972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 4 0 0 0 0 9 17 4 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 32 37 4 0 0 0 0 M END > DB03642 > Benzofuran-2-Carboxylic Acid {(S)-3-Methyl-1-[3-Oxo-1-(Pyridin-2-Ylsulfonyl)Azepan-4-Ylcarbamoyl]Butyl}Amide > C26H30N4O6S > 526.6046 > 526.1886 > N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide > InChI=1/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1/f/h28-29H > CC(C)CC(C(=O)NC1CCCN(CC1=O)S(=O)(=O)C2=CC=CC=N2)NC(=O)C3=CC4=CC=CC=C4O3 > CC(C)C[C@@H](C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)C2=CC=CC=N2)NC(=O)C3=CC4=CC=CC=C4O3 $$$$ SDF file of DB03643 CRA_1144 19 21 0 0 0 0 999 V2000 2.7234 -1.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -0.1853 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0089 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 0.8946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.4403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 -1.2018 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 1 0 0 0 0 M CHG 2 3 1 19 -1 M END > DB03643 > CRA_1144 > C14H13N4O+ > 253.2792 > 253.1089 > 2-[5-(amino-azaniumylidenemethyl)-2H-benzimidazol-1-ium-2-yl]phenolate > InChI=1/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,14,19H,(H3,15,16)/p+1/fC14H13N4O/h19h,17H,15-16H2/q+1 > C1=CC=C(C(=C1)C2[NH+]=C3C=CC(=CC3=N2)C(=[NH2+])N)[O-] > C1=CC=C(C(=C1)C2[NH+]=C3C=CC(=CC3=N2)C(=[NH2+])N)[O-] $$$$ SDF file of DB03644 3-Hydroxyanthranilic Acid 11 11 0 0 0 0 999 V2000 0.3248 -1.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 2 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03644 > 3-Hydroxyanthranilic Acid > C7H7NO3 > 153.1354 > 153.0426 > 2-amino-3-hydroxybenzoic acid > InChI=1/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/f/h10H > C1=CC(=C(C(=C1)O)N)C(=O)O > C1=CC(=C(C(=C1)O)N)C(=O)O $$$$ SDF file of DB03645 Phosphonoacetohydroxamic Acid 9 8 0 0 0 0 999 V2000 1.9768 0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 -0.3096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5573 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 0.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -0.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -0.1457 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -0.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 0.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 M END > DB03645 > Phosphonoacetohydroxamic Acid > C2H6NO5P > 155.0465 > 154.9984 > [2-(hydroxyamino)-2-oxoethyl]phosphonic acid > InChI=1/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/f/h3,6-7H > C(C(=O)NO)P(=O)(O)O > C(C(=O)NO)P(=O)(O)O $$$$ SDF file of DB03646 1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycerol 46 45 0 0 0 0 999 V2000 11.8003 1.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8139 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5351 0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1064 0.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3852 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6776 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9564 0.4078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9428 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2489 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5277 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8201 -0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0989 0.3607 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0853 1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3914 -0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9626 -0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2415 0.3136 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2278 1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 -0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 -0.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 -0.1578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3100 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0176 -1.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 0.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 -0.2049 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1675 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 0.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6099 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3310 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0386 -0.2521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.0250 -1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7598 0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4674 -0.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1885 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8961 -0.2992 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -8.8825 -1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6173 0.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3248 -0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0460 0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7536 -0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7400 -1.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4748 0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 M END > DB03646 > 1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycerol > C43H88O3 > 653.157 > 652.6733 > (2R)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol > InChI=1/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38-,39-,40-,41-,42-,43-/m1/s1 > CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C > CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C $$$$ SDF file of DB03647 3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid 48 50 0 0 0 0 0 0 0999 V2000 5.1701 2.2536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -0.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7663 2.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1264 0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -0.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4573 1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -3.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -3.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -4.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 4.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 -1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7121 -0.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0921 0.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9161 -1.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1561 -1.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 1.1110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -1.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 -1.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -3.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 -3.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 2.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 4.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 5.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1841 -4.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 -4.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -5.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 5.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3727 2.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 10 2 0 0 0 0 3 18 1 0 0 0 0 3 48 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > DB03647 > 3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid > C22H21NO3S > 379.472 > 379.1242 > 3-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid > InChI=1/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)/f/h25H > CC1=CC=C(C=C1)C(=O)N(C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C(C)C > CC1=CC=C(C=C1)C(=O)N(C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C(C)C $$$$ SDF file of DB03648 2-{N'-[2-(5-Amino-1-Phenylcarbamoyl-Pentylcarbamoyl)-Hexyl]-Hydrazinomethyl}-Hexanoic Acid(5-Amino-1-Phenylcarbamoyl-Pentyl)-Amide 50 51 0 0 0 0 999 V2000 -0.7145 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8579 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8579 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 5 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 45 50 4 0 0 0 0 M END > DB03648 > 2-{N'-[2-(5-Amino-1-Phenylcarbamoyl-Pentylcarbamoyl)-Hexyl]-Hydrazinomethyl}-Hexanoic Acid(5-Amino-1-Phenylcarbamoyl-Pentyl)-Amide > C38H62N8O4 > 694.9501 > 694.4894 > (2S)-N-[(2S)-6-amino-1-oxo-1-(phenylamino)hexan-2-yl]-2-[[2-[(2S)-2-[[(2S)-6-amino-1-oxo-1-(phenylamino)hexan-2-yl]carbamoyl]hexyl]hydrazinyl]methyl]hexanamide > InChI=1/C38H62N8O4/c1-3-5-17-29(35(47)45-33(23-13-15-25-39)37(49)43-31-19-9-7-10-20-31)27-41-42-28-30(18-6-4-2)36(48)46-34(24-14-16-26-40)38(50)44-32-21-11-8-12-22-32/h7-12,19-22,29-30,33-34,41-42H,3-6,13-18,23-28,39-40H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/t29-,30-,33-,34-/m0/s1/f/h43-46H > CCCCC(CNNCC(CCCC)C(=O)NC(CCCCN)C(=O)NC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC2=CC=CC=C2 > CCCC[C@@H](CNNC[C@H](CCCC)C(=O)N[C@@H](CCCCN)C(=O)NC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)NC2=CC=CC=C2 $$$$ SDF file of DB03649 [{(5-Chloro-2-Pyridinyl)Amino} Methylene]-1,1-Bisphosphonate 17 17 0 0 0 0 999 V2000 0.4281 0.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -0.4368 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 -1.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -0.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -0.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 2.8632 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 0.8007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 -1.6743 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -1.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 -2.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 7 13 4 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 M END > DB03649 > [{(5-Chloro-2-Pyridinyl)Amino} Methylene]-1,1-Bisphosphonate > C6H9ClN2O6P2 > 302.546 > 301.9624 > [[(5-chloropyridin-2-yl)amino]-phosphonomethyl]phosphonic acid > InChI=1/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)/f/h9-11,13-14H > C1=CC(=NC=C1Cl)NC(P(=O)(O)O)P(=O)(O)O > C1=CC(=NC=C1Cl)NC(P(=O)(O)O)P(=O)(O)O $$$$ SDF file of DB03650 (3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One 28 30 0 0 0 0 0 0 0999 V2000 6.2619 -1.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 1.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.6705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.8895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 0.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 2.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -0.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 2.2887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -0.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 2.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0956 2.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 18 1 0 0 0 0 2 28 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 M END > DB03650 > (3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One > C14H10N2O2 > 238.2414 > 238.0742 > 3-[(4-hydroxyphenyl)amino]indol-2-one > InChI=1/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18)/f/h15H > C1=CC2=C(C(=O)N=C2C=C1)NC3=CC=C(C=C3)O > C1=CC2=C(C(=O)N=C2C=C1)NC3=CC=C(C=C3)O $$$$ SDF file of DB03651 2,4,6-Trinitrophenol 16 16 0 0 0 0 999 V2000 -0.0000 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7219 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5469 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7531 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7145 2.1656 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7145 2.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7219 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5469 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1434 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 6 8 1 9 -1 11 1 12 -1 14 1 15 -1 M END > DB03651 > 2,4,6-Trinitrophenol > C6H3N3O7 > 229.1039 > 228.9971 > 2,4,6-trinitrophenol > InChI=1/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H > C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-] > C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-] $$$$ SDF file of DB03652 L-Glucuronic Acid 13 13 0 0 0 0 999 V2000 -0.1649 -1.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -1.0471 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5496 -0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1649 0.6029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1649 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.6346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5938 -1.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03652 > L-Glucuronic Acid > C6H10O7 > 194.1394 > 194.0427 > (2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid > InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4+,6+/m0/s1/f/h10H > C1(C(C(OC(C1O)O)C(=O)O)O)O > [C@@H]1([C@@H]([C@@H](O[C@H]([C@H]1O)O)C(=O)O)O)O $$$$ SDF file of DB03653 5-{[Ethyl(Methyl)Amino]Methyl}-2-Methyl-5,6-Dihydropyrimidin-4-Amine 13 13 0 0 0 0 999 V2000 1.2091 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 12 13 1 0 0 0 0 M END > DB03653 > 5-{[Ethyl(Methyl)Amino]Methyl}-2-Methyl-5,6-Dihydropyrimidin-4-Amine > C9H16N4 > 180.2501 > 180.1375 > 5-[(ethyl-methylamino)methyl]-2-methylpyrimidin-4-amine > InChI=1/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)/f/h10H2 > CCN(C)CC1=CN=C(N=C1N)C > CCN(C)CC1=CN=C(N=C1N)C $$$$ SDF file of DB03654 S,S-Propylthiocysteine 10 9 0 0 0 0 999 V2000 3.0008 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -0.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 0.0825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 0.0825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2860 0.9075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > DB03654 > S,S-Propylthiocysteine > 2-amino-3-(propyldisulfanyl)propanal $$$$ SDF file of DB03655 Bcx-1812 23 23 0 0 0 0 999 V2000 -1.7379 1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 -0.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 -0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4825 -0.5604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5656 -1.3813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 -1.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -2.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 -0.2220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9860 -0.6318 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0753 -1.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5969 -0.0774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2585 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 0.5856 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1160 1.1966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 2.1568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 2.5932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 -0.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 0.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -1.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END > DB03655 > Bcx-1812 > C15H28N4O4 > 328.4072 > 328.2111 > (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid > InChI=1/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1/f/h18,22H,16-17H2 > CCC(CC)C(C1C(CC(C1O)C(=O)O)N=C(N)N)NC(=O)C > CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)N=C(N)N)NC(=O)C $$$$ SDF file of DB03656 Tribenuron Methyl 27 28 0 0 0 0 999 V2000 3.2019 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -0.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2019 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 0.3208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0585 -0.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -0.8061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 0.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9428 -0.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 4 0 0 0 0 19 27 4 0 0 0 0 M END > DB03656 > Tribenuron Methyl > C15H17N5O6S > 395.3904 > 395.09 > methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methylcarbamoyl]sulfamoyl]benzoate > InChI=1/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)/f/h19H > CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC > CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC $$$$ SDF file of DB03657 1-Deoxy-1-Methoxycarbamido-Beta-D-Glucopyranose 16 16 0 0 0 0 999 V2000 1.1164 -2.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -2.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -1.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -1.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -1.1086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -0.2836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4019 0.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 0.9539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1164 1.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 0.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 1.3664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3126 2.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 0.9539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7415 1.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 0.1289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7415 -0.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > DB03657 > 1-Deoxy-1-Methoxycarbamido-Beta-D-Glucopyranose > C8H15NO7 > 237.2072 > 237.0849 > methyl N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate > InChI=1/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7-/m1/s1/f/h9H > COC(=O)NC1C(C(C(C(O1)CO)O)O)O > COC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB03658 2-{1-[2-Amino-2-(4-Hydroxy-Phenyl)-Acetylamino]-2-Oxo-Ethyl}-5,5-Dimethyl-Thiazolidine-4-Carboxylic Acid 25 26 0 0 0 0 999 V2000 -2.0335 -2.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 -1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 -2.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -1.1585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -0.3335 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0218 -0.0786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 -0.7460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3317 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 -1.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 -0.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 0.1514 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1839 -0.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 1.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -0.0348 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6913 -0.8553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 1.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 1.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 1.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 1.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 4 0 0 0 0 17 23 4 0 0 0 0 11 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > DB03658 > 2-{1-[2-Amino-2-(4-Hydroxy-Phenyl)-Acetylamino]-2-Oxo-Ethyl}-5,5-Dimethyl-Thiazolidine-4-Carboxylic Acid > C16H21N3O5S > 367.42 > 367.1202 > (2R,4S)-2-[(1R)-1-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid > InChI=1/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12+,14-/m1/s1/f/h18,23H > CC1(C(NC(S1)C(C=O)NC(=O)C(C2=CC=C(C=C2)O)N)C(=O)O)C > CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C $$$$ SDF file of DB03659 Butylamine 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > DB03659 > Butylamine > C4H11N > 73.1368 > 73.0891 > butan-1-amine > InChI=1/C4H11N/c1-2-3-4-5/h2-5H2,1H3 > CCCCN > CCCCN $$$$ SDF file of DB03660 Iodo-Phenylalanine 13 13 0 0 0 0 999 V2000 1.0992 -0.6346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.0471 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3298 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.6654 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03660 > Iodo-Phenylalanine > C9H10INO2 > 291.0857 > 290.9756 > (2S)-2-amino-3-(4-iodophenyl)propanoic acid > InChI=1/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1/f/h12H > C1=CC(=CC=C1CC(C(=O)O)N)I > C1=CC(=CC=C1C[C@@H](C(=O)O)N)I $$$$ SDF file of DB03661 Cysteinesulfonic Acid 10 9 0 0 0 0 999 V2000 0.3218 0.9507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 0.1311 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2460 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 -0.0328 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -0.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -1.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 0.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB03661 > Cysteinesulfonic Acid > C3H7NO5S > 169.1564 > 169.0045 > (2R)-2-amino-3-sulfopropanoic acid > InChI=1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1/f/h5,7H > C(C(C(=O)O)N)S(=O)(=O)O > C([C@@H](C(=O)O)N)S(=O)(=O)O $$$$ SDF file of DB03662 Vitamin B6 Complexed with 2-Amino-Pentanoic Acid 23 23 0 0 0 0 999 V2000 1.5221 -3.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -2.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -1.4168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0932 -0.5918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 1.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 0.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 2.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 2.2957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 1.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 1.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 0.6457 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -0.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 1.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 0.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3358 -1.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -2.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 7 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END > DB03662 > Vitamin B6 Complexed with 2-Amino-Pentanoic Acid > C13H21N2O7P > 348.2888 > 348.1086 > (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid > InChI=1/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1/f/h17,19-20H > CCCC(C(=O)O)NCC1=C(C(=NC=C1COP(=O)(O)O)C)O > CCC[C@@H](C(=O)O)NCC1=C(C(=NC=C1COP(=O)(O)O)C)O $$$$ SDF file of DB03663 1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol 17 18 0 0 0 0 999 V2000 1.9742 -1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -2.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 -2.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 -0.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 0.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 1.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 1.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 1.8079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 0.4730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 8 17 4 0 0 0 0 13 17 4 0 0 0 0 M END > DB03663 > 1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol > C10H13N5O2 > 235.2425 > 235.1069 > 1-[(2-amino-7H-purin-6-yl)oxy]-3-methylbutan-2-one > InChI=1/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)/f/h12H,11H2 > CC(C)C(=O)COC1=NC(=NC2=C1NC=N2)N > CC(C)C(=O)COC1=NC(=NC2=C1NC=N2)N $$$$ SDF file of DB03664 P1-(Adenosine-5'-P5-(Uridine-5')Pentaphosphate 55 59 0 0 0 0 999 V2000 -0.1034 -4.5470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 -3.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -3.3231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 -2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -2.1101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 -2.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 -2.1883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -2.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -3.5370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 -3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 -1.3955 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5811 -0.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -0.0563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0800 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 1.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 1.9717 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.8854 2.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 1.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 2.7278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1231 3.1448 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0601 3.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 2.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 3.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 2.6782 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.2350 3.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 2.3832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 1.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 0.9074 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.2996 0.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 1.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2198 0.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 -0.2581 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.9542 -0.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 0.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3005 -0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 -0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -1.0252 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1554 -0.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.5640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8077 -1.3513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5213 -1.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 -1.6590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8980 -2.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 0.3269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 0.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 1.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 2.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 1.7471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 0.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 -0.3214 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5055 0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 -1.1611 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4766 -1.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 37 42 1 0 0 0 0 42 43 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 44 50 1 0 0 0 0 50 51 2 0 0 0 0 13 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 11 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > DB03664 > P1-(Adenosine-5'-P5-(Uridine-5')Pentaphosphate > C19H28N7O24P5 > 893.3269 > 892.9874 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C19H28N7O24P5/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(31)12(29)8(46-18)4-44-52(35,36)48-54(39,40)50-55(41,42)49-53(37,38)47-51(33,34)43-3-7-11(28)13(30)17(45-7)25-2-1-9(27)24-19(25)32/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,20,21,22)(H,24,27,32)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1/f/h24,33,35,37,39,41H,20H2 > C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O $$$$ SDF file of DB03665 Heparin Pentasaccharide 100104 0 0 0 0 999 V2000 -2.2623 -2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 -2.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0657 -1.3909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3515 -1.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 -0.1960 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8621 0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 -0.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 0.3415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 0.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 -0.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 0.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 0.2558 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8072 1.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 1.6593 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5533 1.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 1.6941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8375 2.4978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0626 2.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 2.6261 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6421 1.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 1.3269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6512 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -0.8377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -0.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -1.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 1.6442 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6690 1.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 0.2224 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1900 -0.1952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 -1.0272 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9421 -1.4148 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8081 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 -2.8333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5155 -2.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 -2.7814 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1532 -2.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 -1.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -1.3451 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 -2.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 -0.6056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 -0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -3.5732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1397 -3.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -3.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -3.9624 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1207 -4.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -5.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 -3.6657 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8646 -3.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 -4.6871 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 -4.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 -4.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 -5.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -0.9670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2551 -1.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -2.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 -0.1616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2331 0.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 -0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -1.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 -2.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 -1.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 2.4247 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9191 2.6591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 2.4358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 3.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 1.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 1.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 2.9230 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3099 3.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 4.1506 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 4.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 3.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 4.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 2.8577 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3193 3.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 4.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 2.4713 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0145 2.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1081 3.5960 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 3.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 3.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 4.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 1.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 1.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 0.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 -0.1327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3080 0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5426 1.2073 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3577 1.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7280 1.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 2.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 -0.9406 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4202 -1.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1817 -1.0828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5884 -1.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 -0.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8570 -0.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 2 0 0 0 0 21 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 40 43 2 0 0 0 0 37 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 35 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 52 55 2 0 0 0 0 33 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 56 59 1 0 0 0 0 30 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 32 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 28 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 67 70 2 0 0 0 0 65 71 1 0 0 0 0 19 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 73 76 2 0 0 0 0 17 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 77 80 1 0 0 0 0 14 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 2 0 0 0 0 82 85 2 0 0 0 0 16 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 2 0 0 0 0 12 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 2 0 0 0 0 91 94 2 0 0 0 0 89 95 1 0 0 0 0 3 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 97 99 2 0 0 0 0 97100 2 0 0 0 0 M END > DB03665 > Heparin Pentasaccharide > C36H60O55S9 > 1661.4136 > 1659.9384 > (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid > InChI=1/C36H60O55S9/c1-68-13-10(7-74-92(41,42)43)78-34(26(16(13)69-2)88-97(56,57)58)82-19-17(70-3)25(72-5)33(84-23(19)30(37)38)80-15-12(9-76-94(47,48)49)79-35(29(91-100(65,66)67)22(15)87-96(53,54)55)83-20-18(71-4)27(89-98(59,60)61)36(85-24(20)31(39)40)81-14-11(8-75-93(44,45)46)77-32(73-6)28(90-99(62,63)64)21(14)86-95(50,51)52/h10-29,32-36H,7-9H2,1-6H3,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-,28-,29-,32+,33-,34-,35-,36-/m1/s1/f/h37,39,41,44,47,50,53,56,59,62,65H > COC1C(OC(C(C1OC)OS(=O)(=O)O)OC2C(C(C(OC2C(=O)O)OC3C(OC(C(C3OS(=O)(=O)O)OS(=O)(=O)O)OC4C(C(C(OC4C(=O)O)OC5C(OC(C(C5OS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O > CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@H]4C(=O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O $$$$ SDF file of DB03666 3'-Azido-3'-Deoxythymidine-5'-Monophosphate 23 24 0 0 0 0 999 V2000 0.4829 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 -2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 -1.2645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 -0.4799 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6734 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 0.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3408 1.0849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 0.7494 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8482 0.4138 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -0.1112 0.8550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3662 1.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 2.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 3.0373 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 2.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 3.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 3.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5962 0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 -1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 -0.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -2.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8761 -2.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -3.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 11 18 1 0 0 0 0 5 18 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 M CHG 2 9 1 10 -1 M END > DB03666 > 3'-Azido-3'-Deoxythymidine-5'-Monophosphate > C10H14N5O7P > 347.2212 > 347.0631 > [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1/f/h12,18-19H > CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N=[N+]=[N-] > CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)N=[N+]=[N-] $$$$ SDF file of DB03667 Acetic Acid Salicyloyl-Amino-Ester 14 14 0 0 0 0 999 V2000 1.8372 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -2.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -1.4732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 -0.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 M END > DB03667 > Acetic Acid Salicyloyl-Amino-Ester > C9H9NO4 > 195.1721 > 195.0532 > [(2-hydroxybenzoyl)amino] acetate > InChI=1/C9H9NO4/c1-6(11)14-10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,13)/f/h10H > CC(=O)ONC(=O)C1=CC=CC=C1O > CC(=O)ONC(=O)C1=CC=CC=C1O $$$$ SDF file of DB03668 1-(5'-Phospho-Beta-D-Ribofuranosyl)Barbituric Acid 22 23 0 0 0 0 999 V2000 -0.5872 -2.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -1.2885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4524 -1.0336 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1198 -1.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 -0.2086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3323 0.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8172 -0.6211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6422 -0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 0.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 0.0934 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 -0.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 0.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 0.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 0.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 -0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 -0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 0.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4547 1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 1.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 1.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 1.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 14 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > DB03668 > 1-(5'-Phospho-Beta-D-Ribofuranosyl)Barbituric Acid > C9H13N2O10P > 340.1807 > 340.0308 > [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1/f/h10,17-18H > C1C(=O)NC(=O)N(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)O > C1C(=O)NC(=O)N(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O $$$$ SDF file of DB03669 4-Fluorophenethyl Alcohol 10 10 0 0 0 0 999 V2000 0.5716 -2.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 2.1450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 M END > DB03669 > 4-Fluorophenethyl Alcohol > C8H9FO > 140.1549 > 140.0637 > 2-(4-fluorophenyl)ethanol > InChI=1/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2 > C1=CC(=CC=C1CCO)F > C1=CC(=CC=C1CCO)F $$$$ SDF file of DB03670 2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid 18 19 0 0 0 0 999 V2000 2.6644 0.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 1.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 1.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 0.0474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 0.7149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 0.4599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 -0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 -0.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -1.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 -1.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 -2.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 4 0 0 0 0 14 15 4 0 0 0 0 7 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > DB03670 > 2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid > C10H10N2O5S > 270.2618 > 270.031 > 2-(oxaloamino)-4,5,6,7-tetrahydrothieno[5,4-c]pyridine-3-carboxylic acid > InChI=1/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)/f/h12,14,16H > C1CNCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O > C1CNCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O $$$$ SDF file of DB03671 4-(3,12,14-Trihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One 28 32 0 0 0 0 999 V2000 1.3958 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 -0.9185 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1102 -0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 -1.7435 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5392 -2.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -2.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 -1.7435 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6813 -2.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 -0.9185 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6813 -0.5060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6813 0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 0.7315 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0332 1.5565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 0.3190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6889 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 0.5739 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0172 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 -0.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 -0.5060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6889 -1.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 2.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 2.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 3.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 2.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 1.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 M END > DB03671 > 4-(3,12,14-Trihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One > C23H34O5 > 390.5131 > 390.2406 > 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one > InChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 > CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O > C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O $$$$ SDF file of DB03672 9-N-Phenylmethylamino-Tacrine 22 25 0 0 0 0 999 V2000 2.3707 -1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 -0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9418 -0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9418 -1.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -2.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -2.0062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 -1.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 -2.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 -1.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 -0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 -0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 0.4688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 2.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 2.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 3.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 2.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 2.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 4 0 0 0 0 4 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 M END > DB03672 > 9-N-Phenylmethylamino-Tacrine > C20H20N2 > 288.3862 > 288.1626 > N-(phenylmethyl)-1,2,3,4-tetrahydroacridin-9-amine > InChI=1/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,21,22)/f/h21H > C1CCC2=NC3=CC=CC=C3C(=C2C1)NCC4=CC=CC=C4 > C1CCC2=NC3=CC=CC=C3C(=C2C1)NCC4=CC=CC=C4 $$$$ SDF file of DB03673 Beta(2-Thienyl)Alanine 11 11 0 0 0 0 999 V2000 -0.6488 -0.8477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 -0.0269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0627 0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 -0.6905 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 -0.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 0.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 1.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -0.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03673 > Beta(2-Thienyl)Alanine > C7H9NO2S > 171.2169 > 171.0354 > (2S)-2-amino-3-thiophen-2-ylpropanoic acid > InChI=1/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1/f/h9H > C1=CSC(=C1)CC(C(=O)O)N > C1=CSC(=C1)C[C@@H](C(=O)O)N $$$$ SDF file of DB03674 Methyl Mercury Ion 2 1 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 Hg 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M CHG 1 2 1 M END > DB03674 > Methyl Mercury Ion > CH3Hg+ > 215.6245 > 216.9941 > methylmercury > InChI=1/CH3.Hg/h1H3;/q;+1/rCH3Hg/c1-2/h1H3/q+1 > C[Hg+] > C[Hg+] $$$$ SDF file of DB03675 2,3-Dihydroxy-Valerianic Acid 10 9 0 0 0 0 999 V2000 -1.4987 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 0.1783 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6672 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 -0.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 0.3765 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5606 1.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 -0.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -1.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 -0.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB03675 > 2,3-Dihydroxy-Valerianic Acid > C6H12O4 > 148.1571 > 148.0736 > (2R,3R)-2,3-dihydroxy-3-methylpentanoic acid > InChI=1/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1/f/h8H > CCC(C)(C(C(=O)O)O)O > CC[C@](C)([C@H](C(=O)O)O)O $$$$ SDF file of DB03676 Cystein-S-Yl Cacodylate 11 10 0 0 0 0 999 V2000 -2.1402 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 0.1473 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -0.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 0.4173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.1473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9780 0.9574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -1.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03676 > Cystein-S-Yl Cacodylate > 2-amino-3-[(dimethylarsoroso)sulfanyl]propanoic acid $$$$ SDF file of DB03677 N-Cyclohexyl-N'-Decylurea 20 20 0 0 0 0 999 V2000 2.7150 -5.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 2.6813 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8574 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 M END > DB03677 > N-Cyclohexyl-N'-Decylurea > C17H34N2O > 282.4647 > 282.2671 > 1-cyclohexyl-3-decylurea > InChI=1/C17H34N2O/c1-2-3-4-5-6-7-8-12-15-18-17(20)19-16-13-10-9-11-14-16/h16H,2-15H2,1H3,(H2,18,19,20)/f/h18-19H > CCCCCCCCCCNC(=O)NC1CCCCC1 > CCCCCCCCCCNC(=O)NC1CCCCC1 $$$$ SDF file of DB03678 (6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine 28 31 0 0 0 0 999 V2000 1.4800 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0510 0.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 1.4732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 2.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 2.7107 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 1.0607 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 4 15 4 0 0 0 0 8 15 4 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 16 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 M END > DB03678 > (6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine > C23H19F2N3 > 375.4139 > 375.1547 > N-[(2S)-1,1-di(phenyl)propan-2-yl]-6,7-difluoroquinazolin-4-amine > InChI=1/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/t15-/m0/s1/f/h28H > CC(C(C1=CC=CC=C1)C2=CC=CC=C2)NC3=NC=NC4=CC(=C(C=C43)F)F > C[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC3=NC=NC4=CC(=C(C=C43)F)F $$$$ SDF file of DB03679 2-Hydroxy-Tryptophan 16 17 0 0 0 0 999 V2000 -0.5905 -0.9721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 -1.1436 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7685 -0.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9985 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8235 0.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 1.5890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 1.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 0.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 0.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 -1.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -2.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 -2.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 8 13 4 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB03679 > 2-Hydroxy-Tryptophan > 2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid $$$$ SDF file of DB03680 Tartronate 8 7 0 0 0 0 999 V2000 0.0000 1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9281 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4289 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9281 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4289 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M CHG 2 4 -1 7 -1 M END > DB03680 > Tartronate > C3H4O5 > 120.0609 > 120.0059 > 2-hydroxypropanedioic acid > InChI=1/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/f/h5,7H > C(C(=O)O)(C(=O)O)O > C(C(=O)O)(C(=O)O)O $$$$ SDF file of DB03681 Chloro Diiron-Oxo Moiety 4 3 0 0 0 0 999 V2000 -1.0717 -0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > DB03681 > Chloro Diiron-Oxo Moiety > chloro(ferriooxy)iron $$$$ SDF file of DB03682 Dibenzofuran-4,6-Dicarboxylic Acid 19 21 0 0 0 0 999 V2000 -0.6418 -1.8345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 -1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 -1.8345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 -0.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 0.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 0.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -0.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 -0.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 1.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 0.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 -0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 -0.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 -1.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 8 16 4 0 0 0 0 11 16 4 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > DB03682 > Dibenzofuran-4,6-Dicarboxylic Acid > C14H8O5 > 256.2103 > 256.0372 > dibenzofuran-4,6-dicarboxylic acid > InChI=1/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)/f/h15,17H > C1=CC2=C(C(=C1)C(=O)O)OC3=C2C=CC=C3C(=O)O > C1=CC2=C(C(=C1)C(=O)O)OC3=C2C=CC=C3C(=O)O $$$$ SDF file of DB03683 2-{[Formyl(Hydroxy)Amino]Methyl}-4-Methylpentanoic Acid 13 12 0 0 0 0 999 V2000 -1.5963 -0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9859 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 0.2349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4382 0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 0.3524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -0.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 0.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 -0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 -0.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -1.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03683 > 2-{[Formyl(Hydroxy)Amino]Methyl}-4-Methylpentanoic Acid > C8H15NO4 > 189.209 > 189.1001 > (2R)-2-[(formyl-hydroxyamino)methyl]-4-methylpentanoic acid > InChI=1/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t7-/m1/s1/f/h11H > CC(C)CC(CN(C=O)O)C(=O)O > CC(C)C[C@H](CN(C=O)O)C(=O)O $$$$ SDF file of DB03684 2-Methyl-2,4-Pentanediol 8 7 0 0 0 0 999 V2000 0.5577 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 0.1734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5874 -0.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 -0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 -1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 0.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -0.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > DB03684 > 2-Methyl-2,4-Pentanediol > C6H14O2 > 118.1742 > 118.0994 > (4S)-2-methylpentane-2,4-diol > InChI=1/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1 > CC(CC(C)(C)O)O > C[C@@H](CC(C)(C)O)O $$$$ SDF file of DB03685 Uridine-5'-Monophosphate 21 22 0 0 0 0 999 V2000 -0.4939 -2.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -1.3304 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5457 -1.0755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2131 -1.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -0.2505 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2389 0.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 -0.6630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5489 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9614 0.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 0.0515 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 -0.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 0.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6114 0.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 0.2344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 -0.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 1.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7943 1.5398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 1.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB03685 > Uridine-5'-Monophosphate > C9H13N2O9P > 324.1813 > 324.0359 > [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O $$$$ SDF file of DB03686 S-(P-Nitrobenzyl)Glutathione 30 30 0 0 0 0 999 V2000 0.5001 -4.5238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -4.1113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2146 -3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -2.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -1.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -1.6362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.8112 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9288 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.4263 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 0.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 2.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 2.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 3.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 2.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 2.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 4.1388 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3578 4.5513 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9288 4.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -0.8113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 0.4262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 2.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 2.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 -4.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 -4.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 -5.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 8 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M CHG 2 18 1 19 -1 M END > DB03686 > S-(P-Nitrobenzyl)Glutathione > C17H22N4O8S > 442.4436 > 442.1158 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1/f/h19-20,23,26H > C1=CC(=CC=C1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-] > C1=CC(=CC=C1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-] $$$$ SDF file of DB03687 4-Diphosphocytidyl-2-C-Methyl-D-Erythritol 33 34 0 0 0 0 999 V2000 -3.8305 -2.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 -1.6874 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6044 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 -0.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 -2.3005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9204 -3.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3064 -2.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -2.5705 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.3279 -3.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -1.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 -2.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -1.6144 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.3471 -1.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 -1.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 -0.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2654 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 0.5680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3049 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 1.6479 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5203 1.9028 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2654 2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 1.2354 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7896 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 2.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 2.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 3.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 2.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 3.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9747 3.5876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 31 32 2 0 0 0 0 29 33 1 0 0 0 0 M END > DB03687 > 4-Diphosphocytidyl-2-C-Methyl-D-Erythritol > C14H25N3O14P2 > 521.3075 > 521.0812 > [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[(2R,3S)-2,3,4-trihydroxy-3-methylbutoxy]phosphoryl] hydrogen phosphate > InChI=1/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1/f/h24,26H,15H2 > CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)O > C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O $$$$ SDF file of DB03688 3-Hydroxy-Propanoic Acid 6 5 0 0 0 0 999 V2000 1.5480 0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB03688 > 3-Hydroxy-Propanoic Acid > C3H6O3 > 90.0779 > 90.0317 > 3-hydroxypropanoic acid > InChI=1/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/f/h5H > C(CO)C(=O)O > C(CO)C(=O)O $$$$ SDF file of DB03689 Butyl Group 4 3 0 0 0 0 999 V2000 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > DB03689 > Butyl Group > C4H10 > 58.1222 > 58.0783 > butane > InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3 > CCCC > CCCC $$$$ SDF file of DB03690 (Z,Z)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-7-[(1-Oxo-9-Octadecenyl)Oxy]-3,5,9-Trioxa-4-Phosphaheptacos-18-En-1-Aminium-4-Oxide 54 53 0 0 0 0 999 V2000 14.0022 -0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2817 -1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5734 -0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8529 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1447 -0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4242 -1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7159 -0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9954 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2871 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5666 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -0.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1378 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4295 -0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 -1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 -0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 -0.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8515 -0.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 -1.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -0.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 -0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -0.5229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2734 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 0.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 1.5499 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.7944 1.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 1.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 2.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 3.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 4.0035 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0941 4.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 3.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 -0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 0.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2925 -0.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0008 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7213 -0.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4295 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1500 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8583 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5788 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2871 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0076 -0.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7159 -0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4364 -0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1447 -0.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8652 -0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 22 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 M CHG 1 31 1 M END > DB03690 > (Z,Z)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-7-[(1-Oxo-9-Octadecenyl)Oxy]-3,5,9-Trioxa-4-Phosphaheptacos-18-En-1-Aminium-4-Oxide > C44H85NO8P+ > 787.1214 > 786.6013 > 2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium > InChI=1/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1/fC44H85NO8P/h48H/q+1 > CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC > CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC $$$$ SDF file of DB03691 WRR-112 26 26 0 0 0 0 999 V2000 -3.4899 -1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -0.4918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -1.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -0.4918 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0824 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 1.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 -0.9043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 0.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 -0.9043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2259 -1.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -1.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -0.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > DB03691 > WRR-112 > C19H28N2O5 > 364.436 > 364.1998 > (3S)-3-hydroxy-4-[[(2S)-1-(3-methylbutylamino)-1-oxo-4-phenylbutan-2-yl]amino]-4-oxobutanoic acid > InChI=1/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16-/m0/s1/f/h20-21,23H > CC(C)CCNC(=O)C(CCC1=CC=CC=C1)NC(=O)C(CC(=O)O)O > CC(C)CCNC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)O $$$$ SDF file of DB03692 1-Hexadecanosulfonyl-O-L-Serine 26 25 0 0 0 0 999 V2000 7.9513 1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3383 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5536 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1559 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5429 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 0.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -0.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 0.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 -0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 -1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2301 -1.0601 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 -1.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 -0.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 -0.8053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1864 0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 0.2565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.5841 -0.2957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1427 1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5297 1.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9274 1.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > DB03692 > 1-Hexadecanosulfonyl-O-L-Serine > 2-amino-3-[(hexadecane-1-sulfonyl)oxy]propanoic acid $$$$ SDF file of DB03693 N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide 18 19 0 0 0 0 999 V2000 -0.8732 -3.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -1.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -0.7333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 -0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 -0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 2.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 8 18 4 0 0 0 0 13 18 4 0 0 0 0 M END > DB03693 > N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide > C11H12ClN3O2S > 285.7499 > 285.0339 > N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide > InChI=1/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2 > C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl > C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl $$$$ SDF file of DB03694 N-Phenylthiourea 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 M END > DB03694 > N-Phenylthiourea > C7H8N2S > 152.2168 > 152.0408 > phenylthiourea > InChI=1/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)/f/h9H,8H2 > C1=CC=C(C=C1)NC(=S)N > C1=CC=C(C=C1)NC(=S)N $$$$ SDF file of DB03695 6-(2,5-Dimethoxy-Benzyl)-5-Methyl-Pyrido[2,3-D]Pyrimidine-2,4-Diamine 24 26 0 0 0 0 999 V2000 4.1975 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 -0.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 1.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.9109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 0.9109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 0.9109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 -0.3266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -1.5641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 14 21 4 0 0 0 0 21 22 4 0 0 0 0 11 22 4 0 0 0 0 22 23 1 0 0 0 0 9 24 4 0 0 0 0 3 24 4 0 0 0 0 M END > DB03695 > 6-(2,5-Dimethoxy-Benzyl)-5-Methyl-Pyrido[2,3-D]Pyrimidine-2,4-Diamine > C17H19N5O2 > 325.3651 > 325.1539 > 6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[3,2-e]pyrimidine-2,4-diamine > InChI=1/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)/f/h18-19H2 > CC1=C2C(=NC(=NC2=NC=C1CC3=C(C=CC(=C3)OC)OC)N)N > CC1=C2C(=NC(=NC2=NC=C1CC3=C(C=CC(=C3)OC)OC)N)N $$$$ SDF file of DB03696 Lanosterol 31 34 0 0 0 0 999 V2000 0.9673 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 -1.3842 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3263 -1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 -2.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 -3.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -3.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 -3.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -0.5995 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7493 0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 0.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 0.4804 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4210 1.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 -0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 -0.3446 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4210 -1.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6636 0.8929 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6636 0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 1.7179 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8070 2.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 2.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 2.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6636 1.7179 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9491 2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 20 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 14 31 1 0 0 0 0 M END > DB03696 > Lanosterol > C30H50O > 426.7174 > 426.3862 > (3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol > InChI=1/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1 > CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C > C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C $$$$ SDF file of DB03697 4-Sulfonamide-[1-(4-Aminobutane)]Benzamide 18 18 0 0 0 0 999 V2000 1.7068 -4.3313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 2.6813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 2.6813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 3.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 M END > DB03697 > 4-Sulfonamide-[1-(4-Aminobutane)]Benzamide > C11H17N3O3S > 271.336 > 271.0991 > N-(4-aminobutyl)-4-sulfamoylbenzamide > InChI=1/C11H17N3O3S/c12-7-1-2-8-14-11(15)9-3-5-10(6-4-9)18(13,16)17/h3-6H,1-2,7-8,12H2,(H,14,15)(H2,13,16,17)/f/h14H,13H2 > C1=CC(=CC=C1C(=O)NCCCCN)S(=O)(=O)N > C1=CC(=CC=C1C(=O)NCCCCN)S(=O)(=O)N $$$$ SDF file of DB03698 5-Mercaptoethanol-2-Decenoyl-Coenzyme A 63 65 0 0 0 0 999 V2000 -5.5480 -10.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7943 -10.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7081 -9.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9544 -9.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8682 -8.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -8.2093 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0283 -7.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 -7.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 -6.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 -5.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 -6.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 -5.0767 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 -4.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 -3.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -3.5851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 -2.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 -2.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 -1.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -1.2730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 -0.4526 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3438 0.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 -0.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 -0.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8511 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 1.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 1.8595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 2.6800 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.5978 2.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 2.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 3.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 3.9854 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.6810 4.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 3.3180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 4.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 4.6197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1075 5.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 5.6996 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1620 5.0322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9870 5.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 4.3648 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0680 3.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 3.4086 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 2.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 4.2156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 3.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 6.4843 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5529 7.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 7.8191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 7.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 7.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 8.8017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 7.5642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 6.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 6.3267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 6.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 -8.6942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 -9.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8658 -9.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 -10.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 2 0 0 0 0 41 50 1 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 1 0 0 0 0 54 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 50 59 4 0 0 0 0 53 59 4 0 0 0 0 6 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 M CHG 1 50 1 M END > DB03698 > 5-Mercaptoethanol-2-Decenoyl-Coenzyme A > C33H55N7O18P3S2+ > 994.8772 > 994.2258 > S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1-hydroxy-3,3-dimethyl-2-oxobutyl]amino]propanoylamino]ethyl] (E,5S)-5-(2-oxoethylsulfanyl)dec-2-enethioate > InChI=1/C33H54N7O18P3S2/c1-4-5-6-8-21(62-16-14-41)9-7-10-24(43)63-15-13-35-23(42)11-12-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h7,10,14,19-22,26-27,31-32,36,44,46H,4-6,8-9,11-13,15-18H2,1-3H3,(H7,34,35,37,38,42,47,48,49,50,51,52,53)/p+1/b10-7+/t21-,22+,26+,27+,31?,32+/m0/s1/fC33H55N7O18P3S2/h35,39,47-48,50,52H,34H2/q+1 > CCCCCC(CC=CC(=O)SCCNC(=O)CCNC(C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)[N+]2=CNC3=C2N=CN=C3N)O)OP(=O)(O)O)O)SCC=O > CCCCC[C@@H](C\C=C\C(=O)SCCNC(=O)CCNC(C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)[N+]2=CNC3=C2N=CN=C3N)O)OP(=O)(O)O)O)SCC=O $$$$ SDF file of DB03699 Succinyl-Coenzyme A 55 57 0 0 0 0 999 V2000 3.1630 -0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 -0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -0.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 0.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 1.2052 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.0891 1.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 1.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 2.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 2.5106 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.1723 3.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 1.8432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 2.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2663 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 3.1449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5989 3.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 4.2248 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6707 3.5574 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4957 3.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 2.8900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4407 2.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 1.9338 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 1.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 2.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 1.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 5.0095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 5.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 6.3443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 6.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 6.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 7.3269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6543 6.0894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6543 5.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 4.8519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 5.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 -1.5918 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9237 -2.0767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -1.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 -2.7478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -3.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 -4.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -3.7545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 -5.0599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -5.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -6.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 -6.5515 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -7.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 -7.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 -7.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 -8.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 -8.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 -8.3787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -9.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 M END > DB03699 > Succinyl-Coenzyme A > C25H40N7O19P3S > 867.6069 > 867.1313 > 4-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoic acid > InChI=1/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20?,24-/m1/s1/f/h27-28,34,40-41,43,45H,26H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O $$$$ SDF file of DB03700 D-Threonine 8 7 0 0 0 0 999 V2000 0.7145 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB03700 > D-Threonine > C4H9NO3 > 119.1192 > 119.0582 > (2R,3S)-2-amino-3-hydroxybutanoic acid > InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1/f/h7H > CC(C(C(=O)O)N)O > C[C@@H]([C@H](C(=O)O)N)O $$$$ SDF file of DB03701 Vanoxerine 34 35 0 0 0 0 0 0 0999 V2000 4.5981 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 14 2 3 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 18 21 1 0 0 0 0 18 28 1 0 0 0 0 19 22 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 M CHG 4 2 -1 4 -1 8 1 9 1 M END > DB03701 > Vanoxerine > C14H11ClN4O4 > 334.7145 > 334.0469 > N-[(2-chloro-1-phenylethylidene)amino]-2,4-dinitroaniline > InChI=1/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2 > C1=CC=C(C=C1)C(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])CCl > C1=CC=C(C=C1)C(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])CCl $$$$ SDF file of DB03702 2-[4-[[(S)-1-[[(S)-2-[[(Rs)-3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl]Aminocarbonyl]Pyrrolidin-1-Yl-]Carbonyl]-2-Methylpropyl]Aminocarbonyl]Benzoylamino]Acetic Acid 40 41 0 0 0 0 999 V2000 2.7073 -0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 0.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 0.2514 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0934 -0.5332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6454 -1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -0.9748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -1.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 -2.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -2.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -3.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9425 -2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 -4.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 -4.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 -4.4563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -5.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2432 -5.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 -4.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 -6.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 0.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 1.6491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 2.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 2.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 2.3166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2587 2.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 1.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 3.0311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 3.0311 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9087 2.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 1.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 2.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9087 3.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 4.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 3.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 2.9205 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 4.5705 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 3.7455 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 31 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 M END > DB03702 > 2-[4-[[(S)-1-[[(S)-2-[[(Rs)-3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl]Aminocarbonyl]Pyrrolidin-1-Yl-]Carbonyl]-2-Methylpropyl]Aminocarbonyl]Benzoylamino]Acetic Acid > C26H33F3N4O7 > 570.558 > 570.2301 > 2-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]acetic acid > InChI=1/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m0/s1/f/h30-32,34H > CC(C)C(C(=O)C(F)(F)F)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C2=CC=C(C=C2)C(=O)NCC(=O)O > CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)C2=CC=C(C=C2)C(=O)NCC(=O)O $$$$ SDF file of DB03703 Cyclohexanol 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 M END > DB03703 > Cyclohexanol > C6H12O > 100.1589 > 100.0888 > cyclohexanol > InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 > C1CCC(CC1)O > C1CCC(CC1)O $$$$ SDF file of DB03704 12-Hydroxydodecanoic Acid 15 14 0 0 0 0 999 V2000 4.9073 -0.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 -0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 -0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 -0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3202 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 -0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8028 0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5349 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 0.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 -0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 1.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 -0.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB03704 > 12-Hydroxydodecanoic Acid > C12H24O3 > 216.3172 > 216.1725 > 12-hydroxydodecanoic acid > InChI=1/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/f/h14H > C(CCCCCC(=O)O)CCCCCO > C(CCCCCC(=O)O)CCCCCO $$$$ SDF file of DB03705 6-Methylamino-5-Nitroisocytosine 13 13 0 0 0 0 999 V2000 0.2748 -1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -1.2692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 1.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 1.2058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -0.0317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 1.2058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -0.4442 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9893 -1.2692 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7037 -0.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 2 11 1 12 -1 M END > DB03705 > 6-Methylamino-5-Nitroisocytosine > C5H7N5O3 > 185.1408 > 185.0549 > 2-amino-6-methylamino-5-nitro-1H-pyrimidin-4-one > InChI=1/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)/f/h7-8H,6H2 > CNC1=C(C(=O)N=C(N1)N)[N+](=O)[O-] > CNC1=C(C(=O)N=C(N1)N)[N+](=O)[O-] $$$$ SDF file of DB03706 1-Hydroxy-2-S-Glutathionyl-3-Para-Nitrophenoxy-Propane 34 34 0 0 0 0 999 V2000 0.7985 -4.7074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -4.2949 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5130 -3.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -3.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -1.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -1.8199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -0.9949 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6304 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 0.2426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 0.6551 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0594 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 0.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 1.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 2.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 3.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 4.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 3.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 3.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 5.1926 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7738 5.6051 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3449 5.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 0.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -0.9949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 -0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 -1.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -0.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -4.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 -4.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -5.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 8 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M CHG 2 22 1 23 -1 M END > DB03706 > 1-Hydroxy-2-S-Glutathionyl-3-Para-Nitrophenoxy-Propane > C19H26N4O10S > 502.4955 > 502.137 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2R)-1-hydroxy-3-(4-nitrophenoxy)propan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t13-,14+,15+/m1/s1/f/h21-22,26,29H > C1=CC(=CC=C1[N+](=O)[O-])OCC(CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N > C1=CC(=CC=C1[N+](=O)[O-])OC[C@@H](CO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N $$$$ SDF file of DB03707 S-Ethyl-N-Phenyl-Isothiourea 12 12 0 0 0 0 999 V2000 0.9526 -2.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.5813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 M END > DB03707 > S-Ethyl-N-Phenyl-Isothiourea > C9H12N2S > 180.27 > 180.0721 > 1-ethylsulfanyl-N'-phenylmethanimidamide > InChI=1/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)/f/h10H2/b11-9- > CCSC(=NC1=CC=CC=C1)N > CCSC(=NC1=CC=CC=C1)N $$$$ SDF file of DB03708 Adenosine-5'-Phosphosulfate 27 29 0 0 0 0 999 V2000 0.8010 -3.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -3.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -2.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -1.4529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -1.6105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -2.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -2.9453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -2.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -0.8258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4681 -0.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 0.5090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6981 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 1.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 2.2498 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.4208 2.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 1.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 3.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 3.2059 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 4.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 2.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 3.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 0.2541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4051 0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -0.5709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4051 -1.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > DB03708 > Adenosine-5'-Phosphosulfate > C10H14N5O10PS > 427.2844 > 427.0199 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfo hydrogen phosphate > InChI=1/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1/f/h18,20H,11H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)O)O $$$$ SDF file of DB03709 Bicine 11 10 0 0 0 0 999 V2000 0.7145 1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03709 > Bicine > C6H13NO4 > 163.1717 > 163.0845 > 2-(bis(2-hydroxyethyl)amino)acetic acid > InChI=1/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/f/h10H > C(CO)N(CCO)CC(=O)O > C(CO)N(CCO)CC(=O)O $$$$ SDF file of DB03710 N5-(1-Imino-3-Butenyl)-L-Ornithine 14 13 0 0 0 0 999 V2000 3.8275 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 -0.9723 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9696 0.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 0.2652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8882 1.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -0.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 1 5 1 M END > DB03710 > N5-(1-Imino-3-Butenyl)-L-Ornithine > C9H19N3O2 > 201.2661 > 201.1477 > (2S)-2-amino-5-(1-aminobutylideneamino)pentanoic acid > InChI=1/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/t7-/m0/s1/f/h13H,11H2/b12-8+ > CCCC(=NCCCC(C(=O)O)N)N > CCCC(=NCCC[C@@H](C(=O)O)N)N $$$$ SDF file of DB03711 6-Hydroxy-6-Methyl-Heptan-3-One 10 9 0 0 0 0 999 V2000 2.3542 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 0.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 0.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 0.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > DB03711 > 6-Hydroxy-6-Methyl-Heptan-3-One > C8H16O2 > 144.2114 > 144.115 > 6-hydroxy-6-methylheptan-3-one > InChI=1/C8H16O2/c1-4-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3 > CCC(=O)CCC(C)(C)O > CCC(=O)CCC(C)(C)O $$$$ SDF file of DB03712 RU85053 43 46 0 0 0 0 999 V2000 -0.6312 3.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 3.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 1.8103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 1.3978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6476 1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 3.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 3.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 4.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 5.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 5.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 6.3478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 3.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 3.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0765 4.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 3.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0765 5.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 0.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 0.1603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 -0.6647 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9620 -1.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -1.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 -2.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 -2.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 -1.8270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 -2.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 -3.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -4.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -4.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 -3.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 -2.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -5.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9241 -5.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 -6.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -6.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 -6.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 -5.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 -1.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 -0.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 10 15 4 0 0 0 0 15 16 4 0 0 0 0 7 16 4 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 33 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 36 41 4 0 0 0 0 28 42 1 0 0 0 0 23 42 1 0 0 0 0 42 43 2 0 0 0 0 M END > DB03712 > RU85053 > C33H35N3O7 > 585.6469 > 585.2475 > 5-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-(carboxymethyl)benzoic acid > InChI=1/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29-/m0/s1/f/h34-35,38,42H > CC(=O)NC(CC1=CC(=C(C=C1)CC(=O)O)C(=O)O)C(=O)NC2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 > CC(=O)N[C@@H](CC1=CC(=C(C=C1)CC(=O)O)C(=O)O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 $$$$ SDF file of DB03713 Phosphorylated Aspartate 13 12 0 0 0 0 999 V2000 1.0798 0.9487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 0.1265 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4695 -0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 0.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 -0.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -0.1084 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 -0.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 0.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 -0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 -1.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 0.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03713 > Phosphorylated Aspartate > 2-amino-4-oxo-4-(phosphonooxy)butanoic acid $$$$ SDF file of DB03714 4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid 29 30 0 0 0 0 999 V2000 1.8231 -1.9345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 -1.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 -1.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 -0.6970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2521 -0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 0.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 -0.6970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 -0.2845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -1.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 -0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4637 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4637 -0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 -0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1782 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 0.2385 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 1.6675 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8926 1.3655 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3051 0.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 2.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6071 1.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 21 22 4 0 0 0 0 13 22 4 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 M END > DB03714 > 4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid > C17H17F2N2O7P > 430.2966 > 430.0741 > (4S)-5-amino-4-[[6-(difluoro-phosphonomethyl)naphthalene-2-carbonyl]amino]-5-oxopentanoic acid > InChI=1/C17H17F2N2O7P/c18-17(19,29(26,27)28)12-4-3-9-7-11(2-1-10(9)8-12)16(25)21-13(15(20)24)5-6-14(22)23/h1-4,7-8,13H,5-6H2,(H2,20,24)(H,21,25)(H,22,23)(H2,26,27,28)/t13-/m0/s1/f/h21-22,26-27H,20H2 > C1=CC2=C(C=CC(=C2)C(F)(F)P(=O)(O)O)C=C1C(=O)NC(CCC(=O)O)C(=O)N > C1=CC2=C(C=CC(=C2)C(F)(F)P(=O)(O)O)C=C1C(=O)N[C@@H](CCC(=O)O)C(=O)N $$$$ SDF file of DB03715 Pentadecane 15 14 0 0 0 0 999 V2000 -5.0013 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > DB03715 > Pentadecane > C15H32 > 212.4146 > 212.2504 > pentadecane > InChI=1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 > CCCCCCCCCCCCCCC > CCCCCCCCCCCCCCC $$$$ SDF file of DB03716 5'-Fluoro-5'-Deoxyadenosine 19 21 0 0 0 0 999 V2000 1.9724 -1.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -1.4530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3050 -0.6280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9724 -0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 -0.3731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0354 -1.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 -1.7079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2654 -2.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 -2.6641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2654 0.4116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 1.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2654 1.7464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 1.4915 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2337 1.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 2.7290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 1.4915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 0.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 10 19 1 0 0 0 0 13 19 1 0 0 0 0 M END > DB03716 > 5'-Fluoro-5'-Deoxyadenosine > 2-(fluoromethyl)-5-(6-imino-6,9-dihydro-5H-purin-9-yl)oxolane-3,4-diol $$$$ SDF file of DB03717 3-Hydroxy-4-(3,4,5-Trihydroxy-Tetrahydro-Pyran-2-Yloxy)-Piperidin-2-One 18 19 0 0 0 0 999 V2000 -0.3969 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -2.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3175 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3969 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0320 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 1.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3969 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8259 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -1.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8259 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > DB03717 > 3-Hydroxy-4-(3,4,5-Trihydroxy-Tetrahydro-Pyran-2-Yloxy)-Piperidin-2-One > C10H17NO7 > 263.2445 > 263.1005 > (3S,4R)-3-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypiperidin-2-one > InChI=1/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5-,6+,7+,8-,10+/m1/s1/f/h11H > C1CNC(=O)C(C1OC2C(C(C(CO2)O)O)O)O > C1CNC(=O)[C@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O $$$$ SDF file of DB03718 6-Aza-Ump 21 22 0 0 0 0 999 V2000 -0.4939 -2.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -1.3304 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5457 -1.0755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2131 -1.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -0.2505 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2389 0.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 -0.6630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5489 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9614 0.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 0.0515 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 -0.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 0.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6114 0.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 0.2344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 -0.1011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 1.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7943 1.5398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 1.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB03718 > 6-Aza-Ump > C8H12N3O9P > 325.1693 > 325.0311 > [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1/f/h10,16-17H > C1=NN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O > C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O $$$$ SDF file of DB03719 N-Ethyl-5'-Carboxamido Adenosine 22 24 0 0 0 0 999 V2000 3.6957 -1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 -1.3099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 -1.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 -1.1606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8535 -0.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0689 -0.0806 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4161 -0.7481 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2411 -0.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0689 -1.4155 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1861 -2.2001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1861 0.7040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 1.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1861 2.0389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 2.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 3.0214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3996 1.7839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3996 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.5464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 13 22 4 0 0 0 0 16 22 4 0 0 0 0 M END > DB03719 > N-Ethyl-5'-Carboxamido Adenosine > C12H16N6O4 > 308.2932 > 308.1233 > (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide > InChI=1/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1/f/h14H,13H2 > CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O > CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O $$$$ SDF file of DB03720 Z-Dehydrobutyrine 7 6 0 0 0 0 999 V2000 1.5310 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB03720 > Z-Dehydrobutyrine > (2Z)-2-aminobut-2-enoic acid $$$$ SDF file of DB03721 O-Sialic Acid 21 21 0 0 0 0 999 V2000 -0.4617 -1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -1.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -2.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -1.4002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -0.5752 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3797 -0.1627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0942 -0.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 1.0748 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4215 1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 0.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -0.1627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7637 -0.5752 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7637 -1.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 -0.1627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4782 0.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -0.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -0.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 2.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 2.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > DB03721 > O-Sialic Acid > C11H19NO9 > 309.2699 > 309.106 > (2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1/f/h12,18H > CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O > CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O $$$$ SDF file of DB03722 3,4-Dihydro-5-Methyl-Isoquinolinone 12 13 0 0 0 0 999 V2000 0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 4 0 0 0 0 6 12 4 0 0 0 0 M END > DB03722 > 3,4-Dihydro-5-Methyl-Isoquinolinone > C10H11NO > 161.2004 > 161.0841 > 5-methyl-3,4-dihydro-2H-isoquinolin-1-one > InChI=1/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)/f/h11H > CC1=CC=CC2=C1CCNC2=O > CC1=CC=CC2=C1CCNC2=O $$$$ SDF file of DB03723 2'-Deoxy-Thymidine-Beta-L-Rhamnose 35 37 0 0 0 0 999 V2000 -4.1262 -1.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 -1.7113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7672 -2.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 -2.1529 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4082 -2.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 -2.5944 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.4297 -3.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 -1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 -2.4229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 -1.6383 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.2453 -1.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -1.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 -0.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1636 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 0.5441 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2031 0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 1.6240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4185 1.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 1.2115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8914 1.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 2.1089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0453 1.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 3.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 3.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 3.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 3.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -1.3682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8983 -1.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -0.7551 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0024 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -0.9267 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6164 -0.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 21 28 1 0 0 0 0 28 29 2 0 0 0 0 4 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > DB03723 > 2'-Deoxy-Thymidine-Beta-L-Rhamnose > C16H26N2O15P2 > 548.3296 > 548.0808 > [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate > InChI=1/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1/f/h17,25,27H > CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O)O > C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O $$$$ SDF file of DB03724 (1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol 10 10 0 0 0 0 999 V2000 -0.8434 -1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 -0.2416 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8627 -0.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 0.3469 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7064 1.1419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 -0.6271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 0.6653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 M END > DB03724 > (1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol > C6H10N2OS > 158.2214 > 158.0514 > (1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol > InChI=1/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5+/m1/s1 > CC(C(C1=NC=CS1)N)O > C[C@H]([C@@H](C1=NC=CS1)N)O $$$$ SDF file of DB03725 Phosphomethylphosphonic Acid-Guanylate Ester 32 34 0 0 0 0 999 V2000 1.7949 -1.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -1.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -3.2263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -3.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -4.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -2.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -1.1068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9031 -0.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 0.2280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1331 1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 1.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 1.9688 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.8558 2.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 2.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 2.9250 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8192 3.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 2.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 3.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 2.4834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 3.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 1.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 1.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -0.0269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8401 0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -0.8519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8401 -1.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 14 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > DB03725 > Phosphomethylphosphonic Acid-Guanylate Ester > C11H18N5O13P3 > 521.2076 > 521.0114 > [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid > InChI=1/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1/f/h14,20-21,23,25H,12H2 > C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)NC(=NC2=O)N $$$$ SDF file of DB03726 Purine Riboside-5'-Monophosphate 22 24 0 0 0 0 999 V2000 2.0727 -1.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 -0.6662 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4053 0.1588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0727 0.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 0.4137 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1358 -0.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 -0.9212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3657 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 -1.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -2.6620 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 -2.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 -2.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -3.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 1.1983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 1.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 2.5332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 2.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 2.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 2.2783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 1.0408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 14 22 4 0 0 0 0 17 22 4 0 0 0 0 M END > DB03726 > Purine Riboside-5'-Monophosphate > C10H13N4O7P > 332.2066 > 332.0522 > [(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1/f/h17-18H > C1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O > C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB03727 Coproporphyrin I 48 52 0 0 0 0 999 V2000 -2.6407 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 -1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 -2.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -2.7217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2585 -2.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 -1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -0.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -0.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 1.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 1.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5473 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 0.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 0.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -0.5462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6237 -0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1432 -0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9580 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3633 -0.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 0.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 2.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 1.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4131 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 0.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 1.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 1.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 0.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 3.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4367 3.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 3.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 -3.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 -2.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 -2.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 -2.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -2.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 -1.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -2.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 3 18 4 0 0 0 0 17 19 4 0 0 0 0 2 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 15 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 13 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 11 33 4 0 0 0 0 33 34 1 0 0 0 0 33 35 4 0 0 0 0 9 35 4 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 7 41 4 0 0 0 0 41 42 1 0 0 0 0 41 43 4 0 0 0 0 5 43 4 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 M END > DB03727 > Coproporphyrin I > C36H38N4O8 > 654.7089 > 654.269 > 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid > InChI=1/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-/f/h41,43,45,47H > CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)O)C)C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O)CCC(=O)O > CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)O)C)C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O)CCC(=O)O $$$$ SDF file of DB03728 4-Chlorobenzoic Acid 10 10 0 0 0 999 V2000 0.0000 0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0034 1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6517 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0.6586 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0.6448 1.5069 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6517 1.5035 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6517 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0.6586 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0034 -1.8862 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 8 9 1 0 0 0 M END > DB03728 > 4-Chlorobenzoic Acid > C7H5ClO2 > 156.5664 > 155.9978 > 4-chlorobenzoic acid > InChI=1/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/f/h9H > C1=CC(=CC=C1C(=O)O)Cl > C1=CC(=CC=C1C(=O)O)Cl $$$$ SDF file of DB03729 2-Amino-5-Hydroxy-Benzimidazole 11 12 0 0 0 0 999 V2000 2.2306 0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 M END > DB03729 > 2-Amino-5-Hydroxy-Benzimidazole > C7H7N3O > 149.15 > 149.0589 > 2-amino-2,3-dihydrobenzimidazol-5-one > InChI=1/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,7,10H,8H2 > C1=CC2=NC(NC2=CC1=O)N > C1=CC2=NC(NC2=CC1=O)N $$$$ SDF file of DB03730 3,9-Dimethyladenine 12 13 0 0 0 0 999 V2000 1.1927 -1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 -0.5464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 0.7884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 0.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 1.7710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -0.7040 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5614 -1.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 2 12 4 0 0 0 0 5 12 4 0 0 0 0 M CHG 1 10 1 M END > DB03730 > 3,9-Dimethyladenine > C7H10N5+ > 164.1878 > 164.0936 > 3,9-dimethylpurin-3-ium-6-amine > InChI=1/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1/fC7H10N5/h8H/q+1 > CN1C=NC2=C(N=C[N+](=C21)C)N > CN1C=NC2=C(N=C[N+](=C21)C)N $$$$ SDF file of DB03731 S-2-(Boronoethyl)-L-Cysteine 13 12 0 0 0 0 999 V2000 1.6273 0.8872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 0.0707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7434 -0.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 0.2748 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 -0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 0.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 0.1727 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -0.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 0.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -0.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -1.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9238 -0.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03731 > S-2-(Boronoethyl)-L-Cysteine > 2-amino-3-{[2-(trihydroxy-$l^{4}-boranyl)ethyl]sulfanyl}propanoic acid $$$$ SDF file of DB03732 Etheno-Nadp 42 46 0 0 0 0 999 V2000 5.3044 0.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 -0.1186 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2404 -0.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -1.1777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5629 -1.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 -1.7871 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.6258 -2.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 -1.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4376 -2.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -1.9168 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.3009 -2.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 -1.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 -1.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 -0.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 -0.3878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9797 0.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 0.4724 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1538 -0.2560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9847 -0.4237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6717 0.0788 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 -0.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 0.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 0.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 -0.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7035 -1.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 1.2113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 1.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 2.5206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 2.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 2.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0271 2.9878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 3.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 3.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 2.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 1.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 1.1664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 -1.4532 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2315 -2.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4992 -0.7981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3235 -0.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 19 25 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 18 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 31 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 27 38 4 0 0 0 0 30 38 4 0 0 0 0 4 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 2 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > DB03732 > Etheno-Nadp > C17H24N5O17P3+2 > 663.317 > 663.038 > [(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purine-3,6-diium-3-yl-4-phosphonooxyoxolan-2-yl]methyl [hydroxy-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate > InChI=1/C17H22N5O17P3/c23-10-7(37-17(26)12(10)25)3-34-41(30,31)39-42(32,33)35-4-8-11(24)13(38-40(27,28)29)16(36-8)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-26H,3-4H2,(H2-2,27,28,29,30,31,32,33)/p+2/t7-,8-,10-,11-,12-,13-,16-,17-/m1/s1/fC17H24N5O17P3/h27-28,30,32H/q+2 > C1=NC2=C3C(=[N+](C=N3)C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)O)O)O)O)OP(=O)(O)O)N=C[N+]2=C1 > C1=NC2=C3C(=[N+](C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)O)O)O)O)OP(=O)(O)O)N=C[N+]2=C1 $$$$ SDF file of DB03733 Ethylene Dichloride 4 3 0 0 0 0 999 V2000 -1.0717 -0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > DB03733 > Ethylene Dichloride > C2H4Cl2 > 98.9592 > 97.969 > 1,2-dichloroethane > InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2 > C(CCl)Cl > C(CCl)Cl $$$$ SDF file of DB03734 Xylarohydroxamate 13 12 0 0 0 0 999 V2000 2.6396 -0.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 -0.4427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 0.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 -0.3253 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4017 -1.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 0.1446 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1408 0.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 -0.2078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0224 -1.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6328 0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 1.0842 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3787 -0.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 1 12 -1 M END > DB03734 > Xylarohydroxamate > C5H8NO7- > 194.1195 > 194.0301 > (2R,3S,4S)-2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentanoate > InChI=1/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-1/t1-,2-,3+/m0/s1/fC5H8NO7/h6H/q-1 > C(C(C(=O)NO)O)(C(C(=O)[O-])O)O > [C@H]([C@@H](C(=O)NO)O)([C@H](C(=O)[O-])O)O $$$$ SDF file of DB03735 9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine 18 20 0 0 0 0 999 V2000 1.2590 -2.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -1.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 -1.4888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -0.2513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 -0.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -1.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 -1.7437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 0.3758 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0101 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 1.7106 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2401 2.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 1.4557 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9471 1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 2.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 0.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 11 18 1 0 0 0 0 M END > DB03735 > 9-(2-Deoxy-Beta-D-Ribofuranosyl)-6-Methylpurine > C11H14N4O3 > 250.2539 > 250.1066 > (2R,3S,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol > InChI=1/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9+/m0/s1 > CC1=C2C(=NC=N1)N(C=N2)C3CC(C(O3)CO)O > CC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)CO)O $$$$ SDF file of DB03736 2-Cyclopropylmethylenepropanal 8 8 0 0 0 0 999 V2000 -0.4571 -0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 0.0519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1656 0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 0.1557 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3714 -0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9422 -0.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 M END > DB03736 > 2-Cyclopropylmethylenepropanal > C7H12O > 112.1696 > 112.0888 > (2S)-3-cyclopropyl-2-methylpropanal > InChI=1/C7H12O/c1-6(5-8)4-7-2-3-7/h5-7H,2-4H2,1H3/t6-/m0/s1 > CC(CC1CC1)C=O > C[C@@H](CC1CC1)C=O $$$$ SDF file of DB03737 4-((3r,4s,5r)-4-Amino-3,5-Dihydroxy-Hex-1-Ynyl)-5-Fluoro-3-[1-(3-Methoxy-1h-Pyrrol-2-Yl)-Meth-(Z)-Ylidene]-1,3-Dihydro-Indol-2-One 28 30 0 0 0 0 999 V2000 1.9622 -1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -1.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 0.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 1.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8747 1.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 2.4749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 2.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 0.9825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 0.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -1.4925 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2199 -1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -1.9050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3633 -1.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -2.7300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9344 -3.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 -3.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 3 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 3 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 28 4 0 0 0 0 9 28 1 0 0 0 0 13 28 4 0 0 0 0 M END > DB03737 > 4-((3r,4s,5r)-4-Amino-3,5-Dihydroxy-Hex-1-Ynyl)-5-Fluoro-3-[1-(3-Methoxy-1h-Pyrrol-2-Yl)-Meth-(Z)-Ylidene]-1,3-Dihydro-Indol-2-One > C20H20FN3O4 > 385.3889 > 385.1438 > (3Z)-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one > InChI=1/C20H20FN3O4/c1-10(25)19(22)16(26)6-3-11-13(21)4-5-14-18(11)12(20(27)24-14)9-15-17(28-2)7-8-23-15/h4-5,7-10,16,19,23,25-26H,22H2,1-2H3,(H,24,27)/b12-9-/t10-,16-,19+/m1/s1/f/h24H > CC(C(C(C#CC1=C(C=CC2=C1C(=CC3=C(C=CN3)OC)C(=O)N2)F)O)N)O > C[C@H]([C@@H]([C@@H](C#CC1=C(C=CC2=C1/C(=C/C3=C(C=CN3)OC)/C(=O)N2)F)O)N)O $$$$ SDF file of DB03738 Pantothenoylaminoethenethiol 18 17 0 0 0 0 999 V2000 -3.2151 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 0.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -0.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4231 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7862 1.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 0.0106 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > DB03738 > Pantothenoylaminoethenethiol > C11H20N2O4S > 276.3525 > 276.1144 > (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-[[(Z)-2-sulfanylethenyl]amino]propyl]butanamide > InChI=1/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5-/t9-/m0/s1/f/h12-13H > CC(C)(CO)C(C(=O)NCCC(=O)NC=CS)O > CC(C)(CO)[C@H](C(=O)NCCC(=O)N\C=C/S)O $$$$ SDF file of DB03739 3-Hydroxyimino Quinic Acid 14 14 0 0 0 0 999 V2000 0.3935 -2.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -1.5982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -0.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 0.4643 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9542 1.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 0.4643 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7499 0.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 -0.3607 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7499 -0.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 0.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 1.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 0.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB03739 > 3-Hydroxyimino Quinic Acid > C7H11NO6 > 205.165 > 205.059 > (1S,3R,4R,5E)-1,3,4-trihydroxy-5-hydroxyiminocyclohexane-1-carboxylic acid > InChI=1/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h4-5,9-10,13-14H,1-2H2,(H,11,12)/b8-3+/t4-,5-,7+/m1/s1/f/h11H > C1C(C(C(=NO)CC1(C(=O)O)O)O)O > C1[C@H]([C@@H](/C(=N/O)/C[C@]1(C(=O)O)O)O)O $$$$ SDF file of DB03740 2-(Acetylamino)-2-Deoxy-a-D-Glucopyranose 15 15 0 0 0 0 999 V2000 -1.1908 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.4675 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9526 -0.0550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6671 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.1825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2382 2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.7700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1908 1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.0550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1908 -0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > DB03740 > 2-(Acetylamino)-2-Deoxy-a-D-Glucopyranose > C8H15NO6 > 221.2078 > 221.0899 > N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1/f/h9H > CC(=O)NC1C(C(C(OC1O)CO)O)O > CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O $$$$ SDF file of DB03741 2-Methylbutanoic Acid 7 6 0 0 0 0 999 V2000 1.5310 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1021 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB03741 > 2-Methylbutanoic Acid > C5H10O2 > 102.1317 > 102.0681 > (2S)-2-methylbutanoic acid > InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1/f/h6H > CCC(C)C(=O)O > CC[C@H](C)C(=O)O $$$$ SDF file of DB03742 Compound 4-D 33 37 0 0 0 0 999 V2000 1.8620 3.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 1.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7104 1.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4249 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1393 1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5683 1.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1393 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4249 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 0.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 0.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2815 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -3.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 10 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 22 32 4 0 0 0 0 32 33 4 0 0 0 0 19 33 4 0 0 0 0 M END > DB03742 > Compound 4-D > C27H29NO4S > 463.5885 > 463.1817 > (2S,3R)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol > InChI=1/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1 > C1CCN(CC1)CCOC2=CC=C(C=C2)C3C(SC4=C(O3)C=CC(=C4)O)C5=CC=C(C=C5)O > C1CCN(CC1)CCOC2=CC=C(C=C2)[C@H]3[C@H](SC4=C(O3)C=CC(=C4)O)C5=CC=C(C=C5)O $$$$ SDF file of DB03743 1,4-Dideoxy-4-Aza-1-(S)-(9-Deazahypoxanthin-9-Yl)-D-Ribitol 19 21 0 0 0 0 999 V2000 2.6995 -1.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -1.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -1.4616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2784 -0.6366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -0.3817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0088 -1.0491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8162 -1.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -1.7166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2388 -2.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 1.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 1.7378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 1.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 2.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 1.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 0.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 10 19 4 0 0 0 0 13 19 4 0 0 0 0 M END > DB03743 > 1,4-Dideoxy-4-Aza-1-(S)-(9-Deazahypoxanthin-9-Yl)-D-Ribitol > C11H14N4O4 > 266.2533 > 266.1015 > 7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[2,3-e]pyrimidin-4-one > InChI=1/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1/f/h13H > C1=C(C2=C(N1)C(=O)N=CN2)C3C(C(C(N3)CO)O)O > C1=C(C2=C(N1)C(=O)N=CN2)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O $$$$ SDF file of DB03744 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate 30 33 0 0 0 0 999 V2000 4.1325 -1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 -0.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1362 0.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 -0.5898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4171 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -0.5575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3761 -1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 -0.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 -1.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 0.1461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2534 0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 1.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 0.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 -1.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 0.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5762 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 0.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 -0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -1.1506 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5762 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 -0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 -0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 28 29 4 0 0 0 0 23 29 4 0 0 0 0 29 30 4 0 0 0 0 21 30 4 0 0 0 0 M END > DB03744 > Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate > C22H20ClN3O4 > 425.8649 > 425.1142 > 1-[(2S)-2-[(5-chloro1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylic acid > InChI=1/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1/f/h25,29H > C1C(CN1C(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)C(=O)O > C1C(CN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)C(=O)O $$$$ SDF file of DB03745 Arabinose-5-Phosphate 14 13 0 0 0 0 999 V2000 3.0096 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 -0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 -0.0219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7131 0.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.3281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7114 -1.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 0.1823 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2989 0.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -0.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 0.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 0.0802 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -0.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > DB03745 > Arabinose-5-Phosphate > C5H13O8P > 232.1257 > 232.0348 > [(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl] dihydrogen phosphate > InChI=1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1/f/h10-11H > C(C(C(C(COP(=O)(O)O)O)O)O)O > C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O $$$$ SDF file of DB03746 3-Amino-4,5-Dihydroxy-Cyclohex-1-Enecarboxylate 12 12 0 0 0 0 999 V2000 -0.1786 -1.7531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5359 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6076 0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6076 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 1.5469 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9648 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M CHG 1 11 -1 M END > DB03746 > 3-Amino-4,5-Dihydroxy-Cyclohex-1-Enecarboxylate > C7H10O4 > 158.1519 > 158.0579 > (4R,5R)-4,5-dihydroxycyclohexene-1-carboxylic acid > InChI=1/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1,5-6,8-9H,2-3H2,(H,10,11)/t5-,6-/m1/s1/f/h10H > C1C=C(CC(C1O)O)C(=O)O > C1C=C(C[C@H]([C@@H]1O)O)C(=O)O $$$$ SDF file of DB03747 3ar,5r,6s,7r,7ar-5-Hydroxymethyl-2-Methyl-5,6,7,7a-Tetrahydro-3ah-Pyrano[3,2-D]Thiazole-6,7-Diol 14 15 0 0 0 0 999 V2000 2.6097 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 0.5790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 0.3241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1993 0.7366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1993 1.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 0.3241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6282 0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 -0.5009 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6282 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 -0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 -0.5009 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2998 -0.7558 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 M END > DB03747 > 3ar,5r,6s,7r,7ar-5-Hydroxymethyl-2-Methyl-5,6,7,7a-Tetrahydro-3ah-Pyrano[3,2-D]Thiazole-6,7-Diol > C8H13NO4S > 219.2581 > 219.0565 > (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[5,6-d][1,3]thiazole-6,7-diol > InChI=1/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1 > CC1=NC2C(C(C(OC2S1)CO)O)O > CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O $$$$ SDF file of DB03748 Methyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester 31 34 0 0 0 0 999 V2000 -1.5903 -2.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -2.0226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -1.1976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1613 -0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 0.4524 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5903 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 -0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 1.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 2.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 2.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 3.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 4.1649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 3.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 4.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 4.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 5.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 4.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 2.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -2.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -2.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -3.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -3.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 -4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -4.9101 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -3.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 -3.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 12 20 4 0 0 0 0 20 21 4 0 0 0 0 9 21 4 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 30 31 4 0 0 0 0 25 31 4 0 0 0 0 M END > DB03748 > Methyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester > C26H33ClN2O2 > 441.0054 > 440.2231 > (4-chlorophenyl) N-methyl-N-[4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl]carbamate > InChI=1/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3 > CN(C1CCC(CC1)C2=CC=C(C=C2)CN3CCCCC3)C(=O)OC4=CC=C(C=C4)Cl > CN(C1CCC(CC1)C2=CC=C(C=C2)CN3CCCCC3)C(=O)OC4=CC=C(C=C4)Cl $$$$ SDF file of DB03749 4-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole 20 22 0 0 0 0 999 V2000 2.0348 -2.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -2.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -0.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9804 0.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1312 -1.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 -2.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 0.8370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 1.6620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 1.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 1.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 1.6620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 0.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 0.5821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 3 9 4 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 11 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 16 20 4 0 0 0 0 M END > DB03749 > 4-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole > C14H14N4O2 > 270.2866 > 270.1117 > (6Z)-4-ethyl-3-hydroxy-6-[4-(3H-imidazol-4-yl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,4-dien-1-one > InChI=1/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,17-19H,2H2,1H3,(H,15,16)/b14-9-/f/h16H > CCC1=CC(=C2C(=CNN2)C3=CN=CN3)C(=O)C=C1O > CCC1=C/C(=C/2\C(=CNN2)C3=CN=CN3)/C(=O)C=C1O $$$$ SDF file of DB03750 Isovaleric Acid 7 6 0 0 0 0 999 V2000 0.7145 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB03750 > Isovaleric Acid > C5H10O2 > 102.1317 > 102.0681 > 3-methylbutanoic acid > InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H > CC(C)CC(=O)O > CC(C)CC(=O)O $$$$ SDF file of DB03751 2'deoxy-Thymidine-5'-Diphospho-Alpha-D-Glucose 36 38 0 0 0 0 999 V2000 -0.2263 -5.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 -4.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5233 -3.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -3.1436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 -2.3590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0358 -2.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 -1.2790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6316 -0.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 -1.0241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0754 -0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5233 0.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 1.1582 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.5629 0.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 1.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 1.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 2.5559 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.0943 3.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 2.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 3.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 2.9975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1328 2.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 2.0414 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1947 1.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 0.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 2.6545 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2987 2.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 3.4391 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7889 4.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 3.6106 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1749 4.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 -1.6915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8823 -3.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -2.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 -4.0998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -4.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -5.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 20 29 1 0 0 0 0 29 30 1 0 0 0 0 9 31 1 0 0 0 0 5 31 1 0 0 0 0 4 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 2 35 1 0 0 0 0 35 36 2 0 0 0 0 M END > DB03751 > 2'deoxy-Thymidine-5'-Diphospho-Alpha-D-Glucose > C16H26N2O16P2 > 564.329 > 564.0758 > [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate > InChI=1/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1/f/h17,26,28H > CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O > CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O $$$$ SDF file of DB03752 P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid 19 20 0 0 0 0 999 V2000 0.6955 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 -1.9114 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7574 -1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 -0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 -2.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 -0.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 0.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 -0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 -1.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 0.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 1.5806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 2.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 2.8905 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 M END > DB03752 > P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid > C14H11IO3S > 386.2048 > 385.9474 > (2S)-2-[4-(5-iodothiophene-2-carbonyl)phenyl]propanoic acid > InChI=1/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1/f/h17H > CC(C1=CC=C(C=C1)C(=O)C2=CC=C(S2)I)C(=O)O > C[C@@H](C1=CC=C(C=C1)C(=O)C2=CC=C(S2)I)C(=O)O $$$$ SDF file of DB03753 Flurbiprofen Methyl Ester 19 20 0 0 0 0 999 V2000 1.3161 -3.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 -2.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 -2.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 -1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 -1.7586 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8273 -2.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 -0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5418 0.7164 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 2.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 3.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 2.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 7 13 4 0 0 0 0 10 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 M END > DB03753 > Flurbiprofen Methyl Ester > C16H15FO2 > 258.2875 > 258.1056 > methyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate > InChI=1/C16H15FO2/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3/t11-/m0/s1 > CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OC > C[C@@H](C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OC $$$$ SDF file of DB03754 Tris(Hydroxymethyl)Aminomethane 8 7 0 0 0 0 999 V2000 0.4125 -0.8931 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 M CHG 1 1 1 M END > DB03754 > Tris(Hydroxymethyl)Aminomethane > C4H12NO3+ > 122.143 > 122.0817 > [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium > InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1/fC4H12NO3/h5H/q+1 > C(C(CO)(CO)[NH3+])O > C(C(CO)(CO)[NH3+])O $$$$ SDF file of DB03755 Adenosine-5'-[Beta, Gamma-Methylene]Tetraphosphate 35 37 0 0 0 0 999 V2000 0.1221 -4.3601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -3.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 -3.1226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -1.8851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5924 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -2.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 -2.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -3.3775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5924 -3.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -1.2580 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1470 -0.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 0.0768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3770 0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 1.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 1.8176 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.0997 2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 1.5627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 2.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 2.7738 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.5753 3.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 1.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 2.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 2.3322 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.7189 2.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 1.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 1.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 0.9345 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 0.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 1.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 0.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 -0.1781 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0840 0.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 -1.0031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0840 -1.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 13 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 11 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > DB03755 > Adenosine-5'-[Beta, Gamma-Methylene]Tetraphosphate > C11H19N5O15P4 > 585.1881 > 584.9828 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(hydroxy-phosphonooxyphosphoryl)methyl]phosphinic acid > InChI=1/C11H19N5O15P4/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-28-35(26,27)31-33(21,22)4-32(19,20)30-34(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H,26,27)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1/f/h19,21,23-24,26H,12H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O $$$$ SDF file of DB03756 Docosa-4,7,10,13,16,19-Hexaenoic Acid 24 23 0 0 0 0 999 V2000 8.1569 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4424 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7279 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0135 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7036 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4181 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1325 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8470 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8470 -0.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5615 0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB03756 > Docosa-4,7,10,13,16,19-Hexaenoic Acid > C22H32O2 > 328.4883 > 328.2402 > (4Z,7E,10E,13E,16Z,19E)-docosa-4,7,10,13,16,19-hexaenoic acid > InChI=1/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3+,7-6-,10-9+,13-12+,16-15-,19-18-/f/h23H > CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O > CC\C=C\C\C=C/C\C=C\C\C=C\C\C=C\C\C=C/CCC(=O)O $$$$ SDF file of DB03757 (Tert-Butyloxycarbonyl)-Alanyl-Alanyl-Amine 18 17 0 0 0 0 999 V2000 2.3396 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 0.0637 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4879 -0.2641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 1.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -0.1002 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0263 -0.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 0.3916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 0.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5277 -0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 -0.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 -1.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 -0.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > DB03757 > (Tert-Butyloxycarbonyl)-Alanyl-Alanyl-Amine > C11H21N3O4 > 259.3021 > 259.1532 > tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate > InChI=1/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7-/m0/s1/f/h13-14H,12H2 > CC(C(=O)N)NC(=O)C(C)NC(=O)OC(C)(C)C > C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)OC(C)(C)C $$$$ SDF file of DB03758 Radicicol 25 27 0 0 0 0 999 V2000 -1.8937 1.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 1.2015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2174 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 -0.0519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2848 -0.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 -0.8762 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2108 -1.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 -2.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -2.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0472 -2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 -1.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 -2.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8901 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -0.8190 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1983 0.5768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0501 1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 2.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 2.0475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 14 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 2 25 1 0 0 0 0 M END > DB03758 > Radicicol > C18H17ClO6 > 364.777 > 364.0714 > (9Z,11Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0^{6,8}]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione > InChI=1/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3+/t9-,14-,15+/m1/s1 > CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1 > C[C@@H]1C[C@@H]2[C@H](O2)\C=C/C=C/C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1 $$$$ SDF file of DB03759 Dnqx 18 19 0 0 0 0 999 V2000 2.3022 0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5877 0.8250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5877 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -0.8250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3022 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5877 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 4 1 -1 2 1 16 1 17 -1 M END > DB03759 > Dnqx > C8H4N4O6 > 252.1406 > 252.0131 > 6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione > InChI=1/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)/f/h9-10H > C1=C2C(=CC(=C1[N+](=O)[O-])[N+](=O)[O-])NC(=O)C(=O)N2 > C1=C2C(=CC(=C1[N+](=O)[O-])[N+](=O)[O-])NC(=O)C(=O)N2 $$$$ SDF file of DB03760 Dihydrolipoic Acid 12 11 0 0 0 0 999 V2000 -2.3107 -1.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 0.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6769 0.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 -0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 0.2821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1223 1.1054 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 -0.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 0.0076 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB03760 > Dihydrolipoic Acid > C8H16O2S2 > 208.3414 > 208.0592 > 6,8-bis-sulfanyloctanoic acid > InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/f/h9H > C(CCC(=O)O)CC(CCS)S > C(CCC(=O)O)CC(CCS)S $$$$ SDF file of DB03761 5-Fluoro-2'-Deoxyuridine-5'-Monophosphate 21 22 0 0 0 0 999 V2000 -0.5974 -2.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 -1.4070 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4421 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 -0.3271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3425 -0.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -0.7396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6524 -0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -0.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -0.0251 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -0.8501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 0.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 -0.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 0.1578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 -0.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 -0.0284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 1.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 1.4632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2696 1.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB03761 > 5-Fluoro-2'-Deoxyuridine-5'-Monophosphate > C9H12FN2O8P > 326.1723 > 326.0315 > [(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1/f/h11,16-17H > C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O $$$$ SDF file of DB03762 Dica 16 16 0 0 0 0 999 V2000 1.6969 -3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 3.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 9 15 4 0 0 0 0 15 16 1 0 0 0 0 M END > DB03762 > Dica > C10H11Cl2NO2S > 280.1708 > 278.9888 > 2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide > InChI=1/C10H11Cl2NO2S/c11-7-1-2-9(8(12)5-7)15-6-10(14)13-3-4-16/h1-2,5,16H,3-4,6H2,(H,13,14)/f/h13H > C1=CC(=C(C=C1Cl)Cl)OCC(=O)NCCS > C1=CC(=C(C=C1Cl)Cl)OCC(=O)NCCS $$$$ SDF file of DB03763 5-Methyl-2'-Deoxypseudouridine 17 18 0 0 0 0 999 V2000 0.7424 -2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -1.8330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -0.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 0.3493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9329 0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 1.4292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6003 1.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 1.6842 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1067 2.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 3.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 1.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 0.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 -2.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 5 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > DB03763 > 5-Methyl-2'-Deoxypseudouridine > C10H14N2O5 > 242.2286 > 242.0903 > 5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpyrimidine-2,4-dione > InChI=1/C10H14N2O5/c1-12-3-5(9(15)11-10(12)16)7-2-6(14)8(4-13)17-7/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/f/h11H > CN1C=C(C(=O)NC1=O)C2CC(C(O2)CO)O > CN1C=C(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O $$$$ SDF file of DB03764 4-Hydroperoxy-2-Methoxy-Phenol 11 11 0 0 0 0 999 V2000 0.4547 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 3 10 4 0 0 0 0 10 11 1 0 0 0 0 M END > DB03764 > 4-Hydroperoxy-2-Methoxy-Phenol > C7H8O4 > 156.136 > 156.0423 > 4-hydroperoxy-2-methoxyphenol > InChI=1/C7H8O4/c1-10-7-4-5(11-9)2-3-6(7)8/h2-4,8-9H,1H3 > COC1=C(C=CC(=C1)OO)O > COC1=C(C=CC(=C1)OO)O $$$$ SDF file of DB03765 Cytidine-2'-Monophosphate 21 22 0 0 0 0 999 V2000 -0.6817 -3.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 -2.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 -2.2481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 -1.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0832 -0.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7238 -1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 -1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 -0.0657 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1227 0.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 1.0142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7902 1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 1.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 1.2692 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0832 2.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 0.6017 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9718 0.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 1.3162 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 0.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 2.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 M END > DB03765 > Cytidine-2'-Monophosphate > C9H14N3O8P > 323.1965 > 323.0519 > [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate > InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17H,10H2 > C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)OP(=O)(O)O > C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O $$$$ SDF file of DB03766 Propanoic Acid 5 4 0 0 0 0 999 V2000 1.1226 -0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 0.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > DB03766 > Propanoic Acid > C3H6O2 > 74.0785 > 74.0368 > propanoic acid > InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H > CCC(=O)O > CCC(=O)O $$$$ SDF file of DB03767 Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide 29 30 0 0 0 0 999 V2000 -2.2628 1.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2628 0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9773 0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5483 0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 0.7254 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8338 1.5504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5483 1.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 1.9629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5483 2.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 3.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 4.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5483 4.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2628 4.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2628 3.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 0.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 -0.5121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 -0.9246 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5951 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -2.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -2.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 -4.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 -2.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -0.0996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 18 28 1 0 0 0 0 28 29 3 0 0 0 0 M END > DB03767 > Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide > C21H30N4O4 > 402.4873 > 402.2267 > N-[(2S)-1-[[(1R)-1-cyano-2-(phenylmethoxy)ethyl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide > InChI=1/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1/f/h23-24H > CC(C)CC(C(=O)NC(COCC1=CC=CC=C1)C#N)NC(=O)N2CCOCC2 > CC(C)C[C@@H](C(=O)N[C@@H](COCC1=CC=CC=C1)C#N)NC(=O)N2CCOCC2 $$$$ SDF file of DB03768 N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3 83 85 0 1 0 0 0 0 0999 V2000 7.6320 -2.6853 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -1.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1320 -1.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1320 -3.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5822 -0.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7436 4.6983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 3.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7660 -2.1853 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0563 0.8017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0809 2.7933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 0.3147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8999 -0.6853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7660 -1.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7436 0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 -2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 -3.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5951 1.6454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0339 -4.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7436 1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4980 -3.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -5.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -3.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 2.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5951 3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 4.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3640 -2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4980 -4.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 3.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 3.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7436 3.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 4.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 5.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2301 -3.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3640 -4.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2301 -4.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 -0.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 -0.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 -1.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9556 0.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3541 0.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 -2.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 -2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 0.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5105 -3.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 -4.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 2.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -4.4953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 1.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -1.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 2.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 -5.1854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -5.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6539 -5.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 -3.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 -3.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 -4.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 0.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 0.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 0.3599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 1.9467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 2.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6263 2.8152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1241 1.9529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 1.9529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 4.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1898 5.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3640 -2.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 -4.4953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1241 3.5471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 3.5471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 5.2972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8442 4.1157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2985 5.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 5.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7670 -2.8753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3640 -5.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7670 -4.4953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 12 2 1 1 0 0 0 2 55 1 0 0 0 0 5 20 2 0 0 0 0 6 35 1 0 0 0 0 6 37 1 0 0 0 0 7 29 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 49 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 6 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 21 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 6 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 53 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 54 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 31 2 0 0 0 0 22 32 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 33 1 0 0 0 0 27 69 1 0 0 0 0 28 34 2 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 30 36 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 38 1 0 0 0 0 31 73 1 0 0 0 0 32 39 2 0 0 0 0 32 74 1 0 0 0 0 33 35 2 0 0 0 0 33 75 1 0 0 0 0 34 35 1 0 0 0 0 34 76 1 0 0 0 0 36 37 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 40 2 0 0 0 0 38 81 1 0 0 0 0 39 40 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 M END > DB03768 > N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3 > C30H43N3O6S > 573.7439 > 573.2873 > N-[(2R)-2-[(3S,6S)-5,8-dioxo-6-propan-2-yl-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]-2-hydroxyethyl]-N-(3-methylbutyl)benzenesulfonamide > InChI=1/C30H43N3O6S/c1-21(2)16-17-33(40(37,38)25-9-6-5-7-10-25)20-27(34)26-19-23-12-14-24(15-13-23)39-18-8-11-28(35)32-29(22(3)4)30(36)31-26/h5-7,9-10,12-15,21-22,26-27,29,34H,8,11,16-20H2,1-4H3,(H,31,36)(H,32,35)/t26-,27+,29-/m0/s1/f/h31-32H > CC(C)CCN(CC(C1CC2=CC=C(C=C2)OCCCC(=O)NC(C(=O)N1)C(C)C)O)S(=O)(=O)C3=CC=CC=C3 > CC(C)CCN(C[C@H]([C@@H]1CC2=CC=C(C=C2)OCCCC(=O)N[C@H](C(=O)N1)C(C)C)O)S(=O)(=O)C3=CC=CC=C3 $$$$ SDF file of DB03769 D-Eritadenine 18 19 0 0 0 0 999 V2000 0.7898 -2.7963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 -1.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 -1.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 -0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 -0.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 -0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -0.4789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 0.9188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3948 0.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 1.7035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4741 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 2.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 2.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 3.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -1.8138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 -1.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 2 18 4 0 0 0 0 6 18 4 0 0 0 0 M END > DB03769 > D-Eritadenine > C9H11N5O4 > 253.2147 > 253.0811 > (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid > InChI=1/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1/f/h17H,10H2 > C1=NC2=C(C(=N1)N)N=CN2CC(C(C(=O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2C[C@H]([C@H](C(=O)O)O)O $$$$ SDF file of DB03770 N-Hydroxyguanidine 5 4 0 0 0 0 999 V2000 -0.1247 -0.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 0.2160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.4861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > DB03770 > N-Hydroxyguanidine > CH5N3O > 75.0699 > 75.0433 > 2-hydroxyguanidine > InChI=1/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)/f/h2-3H2 > C(=NO)(N)N > C(=NO)(N)N $$$$ SDF file of DB03771 Allyl-{4-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-but-2-Enyl}-Methyl-Amine 48 50 0 1 0 0 0 0 0999 V2000 13.7151 3.1134 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.4725 -2.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9934 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 11.5263 -0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4725 -0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7832 0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0561 -1.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1153 1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7617 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4260 1.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0723 1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4045 2.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6761 -1.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5086 0.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1757 0.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -0.9934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -0.9934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0119 2.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6790 1.5464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 25 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 23 2 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > DB03771 > Allyl-{4-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-but-2-Enyl}-Methyl-Amine > C22H22BrNO2 > 412.3196 > 411.0834 > (E)-4-[[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine > InChI=1/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+ > CN(CC=C)CC=CCOC1=CC2=C(C=C1)C(=CO2)C3=CC=C(C=C3)Br > CN(CC=C)C\C=C\COC1=CC2=C(C=C1)C(=CO2)C3=CC=C(C=C3)Br $$$$ SDF file of DB03772 2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,5-Diol 17 17 0 0 0 0 999 V2000 1.5130 -4.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -3.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -2.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -0.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 0.4610 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0841 0.8735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 1.6985 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7985 2.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 1.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 2.1110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6304 2.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 0.8735 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0594 0.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > DB03772 > 2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,5-Diol > C12H24O5 > 248.316 > 248.1624 > (2R,3R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,5-diol > InChI=1/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1 > CCCCCCOC1C(CC(C(O1)CO)O)O > CCCCCCO[C@H]1[C@@H](C[C@H]([C@H](O1)CO)O)O $$$$ SDF file of DB03773 6-Deoxy-Alpha-D-Glucose 11 11 0 0 0 0 999 V2000 0.1299 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5588 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 -0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB03773 > 6-Deoxy-Alpha-D-Glucose > C6H12O5 > 164.1565 > 164.0685 > (2R,3R,4S,5S,6R)-6-methyloxane-2,3,4,5-tetrol > InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6-/m1/s1 > CC1C(C(C(C(O1)O)O)O)O > C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O $$$$ SDF file of DB03774 Glutamyl Group 9 8 0 0 0 0 999 V2000 -0.4763 -1.0083 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2382 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M CHG 1 1 1 M END > DB03774 > Glutamyl Group > C5H10NO3+ > 132.1378 > 132.0661 > [(2S)-1-hydroxy-1,5-dioxopentan-2-yl]azanium > InChI=1/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/p+1/t4-/m0/s1/fC5H10NO3/h6,8H/q+1 > C(CC(C(=O)O)[NH3+])C=O > C(C[C@@H](C(=O)O)[NH3+])C=O $$$$ SDF file of DB03775 D-Dethiobiotin 15 15 0 0 0 0 999 V2000 2.0105 -1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9494 -0.7071 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5791 -0.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 1.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 0.5284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 -0.2730 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4843 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 -0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 1.1226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7634 -0.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB03775 > D-Dethiobiotin > C10H18N2O3 > 214.2615 > 214.1317 > 6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid > InChI=1/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1/f/h11-13H > CC1C(NC(=O)N1)CCCCCC(=O)O > C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O $$$$ SDF file of DB03776 Lactaldehyde 11 10 0 1 0 0 0 0 0999 V2000 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 1 11 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > DB03776 > Lactaldehyde > C3H6O2 > 74.0785 > 74.0368 > (2S)-2-hydroxypropanal > InChI=1/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1 > CC(C=O)O > C[C@@H](C=O)O $$$$ SDF file of DB03777 Rbt205 Inhibitor 31 35 0 0 0 0 999 V2000 1.7052 -2.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -3.0146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 -3.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 -1.1023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 0.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 -0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 -1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0689 1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0689 2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 2.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 2.3521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 1.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 -0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 -0.2927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 0.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 7 15 4 0 0 0 0 10 15 4 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 17 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 23 31 4 0 0 0 0 26 31 4 0 0 0 0 M END > DB03777 > Rbt205 Inhibitor > C16H30N5O2+3 > 324.4417 > 324.24 > 3-[2-[[4-(diaminomethylidene)piperazine-1,4-diium-1-yl]methyl]-4-methoxyphenoxy]propylazanium > InChI=1/C16H27N5O2/c1-22-14-3-4-15(23-10-2-5-17)13(11-14)12-20-6-8-21(9-7-20)16(18)19/h3-4,11H,2,5-10,12,17H2,1H3,(H3,18,19)/p+3/fC16H30N5O2/h17,20H,18-19H2/q+3 > COC1=CC(=C(C=C1)OCCC[NH3+])C[NH+]2CC[N+](=C(N)N)CC2 > COC1=CC(=C(C=C1)OCCC[NH3+])C[NH+]2CC[N+](=C(N)N)CC2 $$$$ SDF file of DB03778 5-Iododeoxyuridine 17 18 0 0 0 0 999 V2000 -0.8927 -2.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4448 -2.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 -1.2494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4052 -0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 -0.1695 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1898 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 -0.5820 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4997 -0.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 0.3154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 -0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 0.1292 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 1.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 1.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 1.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5777 1.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > DB03778 > 5-Iododeoxyuridine > C9H11IN2O5 > 354.0985 > 353.9713 > 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione > InChI=1/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1/f/h11H > C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O > C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O $$$$ SDF file of DB03779 Glucosaminyl-(Alpha-6)-D-Myo-Inositol 23 24 0 0 0 0 999 V2000 1.3358 -1.7397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -0.9147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0502 -0.5022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7647 -0.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 0.3228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7647 0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 0.7353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3358 1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 1.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 0.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -0.5022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0932 -0.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 -0.5022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8077 0.3228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0932 0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 0.7353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5221 1.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 0.3228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9511 0.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 -0.5022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9511 -0.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 -0.9147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5221 -1.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB03779 > Glucosaminyl-(Alpha-6)-D-Myo-Inositol > C12H23NO10 > 341.3117 > 341.1322 > (1S,2R,4R,5R)-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol > InChI=1/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6?,7-,8-,9-,10+,11?,12-/m1/s1 > C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@@H](C([C@H]([C@@H]2O)O)O)O)O)N)O)O)O $$$$ SDF file of DB03780 2-Aminoquinazolin-4(3h)-One 12 13 0 0 0 0 999 V2000 1.9053 0.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 12 1 0 0 0 0 M END > DB03780 > 2-Aminoquinazolin-4(3h)-One > C8H7N3O > 161.1607 > 161.0589 > 2-amino-1H-quinazolin-4-one > InChI=1/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)/f/h10H,9H2 > C1=CC=C2C(=C1)C(=O)N=C(N2)N > C1=CC=C2C(=C1)C(=O)N=C(N2)N $$$$ SDF file of DB03781 2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid 21 22 0 0 0 0 999 V2000 0.6804 -2.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -2.4554 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7485 -2.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 1.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 2.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 2.9071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 2.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 2.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 2.9071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -3.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -3.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -3.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 9 15 4 0 0 0 0 15 16 1 0 0 0 0 7 17 4 0 0 0 0 17 18 4 0 0 0 0 4 18 4 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > DB03781 > 2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid > C15H12Cl2O4 > 327.1594 > 326.0113 > (2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid > InChI=1/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m1/s1/f/h18H > CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl > C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl $$$$ SDF file of DB03782 N-(1-Adamantyl)-N'-(4-Guanidinobenzyl)Urea 25 28 0 0 0 0 999 V2000 0.6497 -3.8076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 -4.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 -5.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -3.8077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -2.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 -2.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 -1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 -0.1175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8151 1.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 0.9628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 1.8587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3859 2.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 3.1248 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5234 3.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 3.2556 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7690 3.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 2.9414 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4357 2.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 2.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1622 2.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -2.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 18 23 1 0 0 0 0 14 23 1 0 0 0 0 8 24 4 0 0 0 0 24 25 4 0 0 0 0 5 25 4 0 0 0 0 M END > DB03782 > N-(1-Adamantyl)-N'-(4-Guanidinobenzyl)Urea > C19H27N5O > 341.4506 > 341.2216 > 1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea > InChI=1/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)/f/h22,24H,20-21H2 > C1C2CC3CC1CC(C2)(C3)NC(=O)NCC4=CC=C(C=C4)N=C(N)N > C1C2CC3CC1CC(C2)(C3)NC(=O)NCC4=CC=C(C=C4)N=C(N)N $$$$ SDF file of DB03783 Phenacetin 26 26 0 0 0 0 0 0 0999 V2000 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > DB03783 > Phenacetin > C10H13NO2 > 179.2157 > 179.0946 > N-(4-ethoxyphenyl)acetamide > InChI=1/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)/f/h11H > CCOC1=CC=C(C=C1)NC(=O)C > CCOC1=CC=C(C=C1)NC(=O)C $$$$ SDF file of DB03784 Elaidoylamide 20 19 0 0 0 0 999 V2000 6.7160 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0010 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 -0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1445 0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > DB03784 > Elaidoylamide > C18H35NO > 281.4766 > 281.2719 > (Z)-octadec-9-enamide > InChI=1/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-/f/h19H2 > CCCCCCCCC=CCCCCCCCC(=O)N > CCCCCCCC\C=C/CCCCCCCC(=O)N $$$$ SDF file of DB03785 (3r,5r)-7-((1r,2r,6s,8r,8as)-2,6-Dimethyl-8-{[(2r)-2-Methylbutanoyl]Oxy}-1,2,6,7,8,8a-Hexahydronaphthalen-1-Yl)-3,5-Dihydroxyheptanoic Acid 30 31 0 0 0 0 999 V2000 2.5006 -2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0717 -1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.2512 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7862 1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 2.4887 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5006 2.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6638 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7862 1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 0.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8112 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 -1.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -2.0487 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0717 -2.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -3.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -3.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6638 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 18 30 1 0 0 0 0 8 30 1 0 0 0 0 13 30 1 0 0 0 0 M END > DB03785 > (3r,5r)-7-((1r,2r,6s,8r,8as)-2,6-Dimethyl-8-{[(2r)-2-Methylbutanoyl]Oxy}-1,2,6,7,8,8a-Hexahydronaphthalen-1-Yl)-3,5-Dihydroxyheptanoic Acid > C24H38O6 > 422.5549 > 422.2668 > (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid > InChI=1/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1/f/h27H > CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C > CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C $$$$ SDF file of DB03786 2-(3-Cyano-4-Isobutoxy-Phenyl)-4-Methyl-5-Thiazole-Carboxylic Acid 22 23 0 0 0 0 999 V2000 -1.2491 -3.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 -3.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -4.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 -2.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 -1.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 -1.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 -0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 0.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 -0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8433 -0.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 -0.9902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 1.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 1.3485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 2.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 2.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 3.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 2.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 2.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 3.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 1.7610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 9 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 16 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 14 22 4 0 0 0 0 M END > DB03786 > 2-(3-Cyano-4-Isobutoxy-Phenyl)-4-Methyl-5-Thiazole-Carboxylic Acid > C16H16N2O3S > 316.3748 > 316.0882 > 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid > InChI=1/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)/f/h19H > CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O > CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O $$$$ SDF file of DB03787 L-Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate 22 23 0 0 0 0 999 V2000 -2.3085 -1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 -1.9797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -1.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 -1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 -1.2936 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -0.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -2.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -1.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 0.9873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 1.7719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3029 2.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 2.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 3.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 2.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 0.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 12 21 4 0 0 0 0 2 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > DB03787 > L-Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate > C11H16N3O7P > 333.2344 > 333.0726 > [5-hydroxy-6-methyl-4-[[(3-oxo-1,2-oxazolidin-4-yl)amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate > InChI=1/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/f/h14,17-18H > CC1=NC=C(C(=C1O)CNC2CONC2=O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CNC2CONC2=O)COP(=O)(O)O $$$$ SDF file of DB03788 GC-24 28 30 0 0 0 0 999 V2000 1.7862 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 1.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 2 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 20 28 4 0 0 0 0 15 28 4 0 0 0 0 M END > DB03788 > GC-24 > C24H24O4 > 376.445 > 376.1675 > 2-[4-[[4-hydroxy-3-(phenylmethyl)phenyl]methyl]-3,5-dimethylphenoxy]acetic acid > InChI=1/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)/f/h26H > CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)CC3=CC=CC=C3)C)OCC(=O)O > CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)CC3=CC=CC=C3)C)OCC(=O)O $$$$ SDF file of DB03789 2,3-Dimethylimidazolium Ion 7 7 0 0 0 0 999 V2000 -0.1863 -1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 -0.4600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 0.8749 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4163 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 M CHG 1 5 1 M END > DB03789 > 2,3-Dimethylimidazolium Ion > C5H9N2+ > 97.1384 > 97.0766 > 1,2-dimethyl-3H-imidazol-1-ium > InChI=1/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3/p+1/fC5H9N2/h6H/q+1 > CC1=[N+](C=CN1)C > CC1=[N+](C=CN1)C $$$$ SDF file of DB03790 S-Dioxymethionine 11 10 0 0 0 0 999 V2000 -2.1402 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 0.1473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -0.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.1473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9780 0.9574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -1.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03790 > S-Dioxymethionine > C5H11NO4S > 181.2101 > 181.0409 > (2S)-2-amino-4-methylsulfonylbutanoic acid > InChI=1/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H > CS(=O)(=O)CCC(C(=O)O)N > CS(=O)(=O)CC[C@@H](C(=O)O)N $$$$ SDF file of DB03791 (3-{3-[[2-Chloro-3-(Trifluoromethyl)Benzyl](2,2-Diphenylethyl)Amino]Propoxy}Phenyl)Acetic Acid 41 44 0 0 0 0 999 V2000 4.2290 -3.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 -4.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5144 -4.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 -3.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8045 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 -2.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5187 -1.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8043 -1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 -1.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -1.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 -0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 0.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 1.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 2.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 2.4482 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5667 2.0889 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2664 2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 2.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0119 1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 0.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 3.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 3.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 4.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 4.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 4.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 3.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 -0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 -1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5226 -0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 -0.2239 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 -1.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 -2.2199 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7471 -1.6644 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 -2.5915 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 14 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 9 41 4 0 0 0 0 5 41 4 0 0 0 0 M END > DB03791 > (3-{3-[[2-Chloro-3-(Trifluoromethyl)Benzyl](2,2-Diphenylethyl)Amino]Propoxy}Phenyl)Acetic Acid > C33H31ClF3NO3 > 582.0524 > 581.1945 > 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-di(phenyl)ethyl]amino]propoxy]phenyl]acetic acid > InChI=1/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)/f/h39H > C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC3=C(C(=CC=C3)C(F)(F)F)Cl)C4=CC=CC=C4 > C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC3=C(C(=CC=C3)C(F)(F)F)Cl)C4=CC=CC=C4 $$$$ SDF file of DB03792 5-Amino-1h-Pyrimidine-2,4-Dione 9 9 0 0 0 0 999 V2000 0.1588 -1.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > DB03792 > 5-Amino-1h-Pyrimidine-2,4-Dione > C4H5N3O2 > 127.1014 > 127.0382 > 5-amino-1H-pyrimidine-2,4-dione > InChI=1/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)/f/h6-7H > C1=C(C(=O)NC(=O)N1)N > C1=C(C(=O)NC(=O)N1)N $$$$ SDF file of DB03793 Benzoic Acid 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 M END > DB03793 > Benzoic Acid > C7H6O2 > 122.1213 > 122.0368 > benzoic acid > InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/f/h8H > C1=CC=C(C=C1)C(=O)O > C1=CC=C(C=C1)C(=O)O $$$$ SDF file of DB03794 Trifluoroalanine 9 8 0 0 0 0 999 V2000 0.3941 1.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 0.2862 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7373 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 -1.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 -0.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -0.7128 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 0.8889 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -0.1101 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > DB03794 > Trifluoroalanine > C3H4F3NO2 > 143.0646 > 143.0194 > (2S)-2-amino-3,3,3-trifluoropropanoic acid > InChI=1/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/t1-/m0/s1/f/h8H > C(C(=O)O)(C(F)(F)F)N > [C@H](C(=O)O)(C(F)(F)F)N $$$$ SDF file of DB03795 2-Dehydropantoate 10 9 0 0 0 0 999 V2000 -1.2049 0.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4166 0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 -0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 -1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB03795 > 2-Dehydropantoate > C6H10O4 > 146.1412 > 146.0579 > 4-hydroxy-3,3-dimethyl-2-oxobutanoic acid > InChI=1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/f/h9H > CC(C)(CO)C(=O)C(=O)O > CC(C)(CO)C(=O)C(=O)O $$$$ SDF file of DB03796 Palmitic Acid 18 17 0 0 0 0 999 V2000 5.9936 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2945 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 -0.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4379 0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > DB03796 > Palmitic Acid > C16H32O2 > 256.4241 > 256.2402 > hexadecanoic acid > InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/f/h17H > CCCCCCCCCCCCCCCC(=O)O > CCCCCCCCCCCCCCCC(=O)O $$$$ SDF file of DB03797 3-Aminomethyl-Pyridinium-Adenine-Dinucleotide 43 47 0 0 0 0 999 V2000 6.5586 1.2225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3211 0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9086 1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 -0.2065 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9086 -0.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -0.9209 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8506 -1.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -1.8142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9254 -2.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 -1.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -2.0003 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8399 -2.7540 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1687 -1.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 -2.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 -1.8510 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.4017 -2.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 -1.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 -1.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 -0.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 -0.0607 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1655 0.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9501 1.0193 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4350 0.3518 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2600 0.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9501 -0.3156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2050 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 1.8039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 3.1388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9896 2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7041 3.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7041 4.1213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4186 2.8838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4186 2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7041 1.6463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9896 2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 -2.2267 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4798 -3.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 -1.6746 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8136 -1.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 1 0 0 0 0 34 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 30 39 4 0 0 0 0 33 39 4 0 0 0 0 11 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 9 42 1 0 0 0 0 42 43 1 0 0 0 0 M CHG 2 7 1 15 -1 M END > DB03797 > 3-Aminomethyl-Pyridinium-Adenine-Dinucleotide > C21H29N7O13P2 > 649.4416 > 649.1299 > [(2R,3S,4R,5R)-5-[3-(aminomethyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate > InChI=1/C21H29N7O13P2/c22-4-10-2-1-3-27(5-10)20-16(31)14(29)11(39-20)6-37-42(33,34)41-43(35,36)38-7-12-15(30)17(32)21(40-12)28-9-26-13-18(23)24-8-25-19(13)28/h1-3,5,8-9,11-12,14-17,20-21,29-32H,4,6-7,22H2,(H3-,23,24,25,33,34,35,36)/t11-,12-,14-,15-,16-,17-,20-,21-/m1/s1/f/h35H,23H2 > C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)CN > C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)CN $$$$ SDF file of DB03798 2'-Deoxycytidine-5'-Monophosphate 20 21 0 0 0 0 999 V2000 -0.9956 -3.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -2.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 -2.7237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 -1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 -1.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 -1.3260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 -2.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 -0.5414 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8088 -0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 0.5386 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4762 1.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 0.7935 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2308 1.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 2.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 2.9758 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 2.7209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 3.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1886 3.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4608 0.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 13 20 1 0 0 0 0 9 20 1 0 0 0 0 M END > DB03798 > 2'-Deoxycytidine-5'-Monophosphate > C9H14N3O7P > 307.1971 > 307.0569 > [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h15-16H,10H2 > C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O $$$$ SDF file of DB03799 Trifluoromethionine 12 11 0 0 0 0 999 V2000 1.0511 1.0180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 0.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4408 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.3915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 -0.7851 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 0.7068 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 0.3132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 -0.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 0.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB03799 > Trifluoromethionine > C5H8F3NO2S > 203.1827 > 203.0228 > (2S)-2-amino-4-(trifluoromethylsulfanyl)butanoic acid > InChI=1/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1/f/h10H > C(CSC(F)(F)F)C(C(=O)O)N > C(CSC(F)(F)F)[C@@H](C(=O)O)N $$$$ SDF file of DB03800 Dump 33 34 0 1 0 0 0 0 0999 V2000 6.4021 -3.1217 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -2.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -2.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9899 -3.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 -2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5931 -3.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.6082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2321 -1.6082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9230 -0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8198 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 -2.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -1.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -0.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 -2.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -3.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 -2.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6065 -3.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1464 -1.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 12 3 1 1 0 0 0 3 28 1 0 0 0 0 4 16 1 0 0 0 0 5 17 2 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 9 20 2 0 0 0 0 15 10 1 6 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 6 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 M END > DB03800 > Dump > C9H13N2O8P > 308.1819 > 308.041 > [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h10,15-16H > C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O $$$$ SDF file of DB03801 Lysine Nz-Carboxylic Acid 13 12 0 0 0 0 999 V2000 -1.7063 -0.8444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -0.0211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9141 0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2275 -0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 0.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6245 -0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 -1.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 0.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 1.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 0.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03801 > Lysine Nz-Carboxylic Acid > 2-amino-6-(carboxyamino)hexanoic acid $$$$ SDF file of DB03802 1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol 33 38 0 0 0 0 999 V2000 3.0527 -3.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -1.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5196 -1.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 1.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 3.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 4.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 4.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 3.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5196 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 7 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 6 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 24 33 1 0 0 0 0 M END > DB03802 > 1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol > C29H33N3O > 439.5918 > 439.2624 > (1R)-1-[4-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c]pyrazin-2-yl]phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol > InChI=1/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29+/m0/s1 > C1CCN2CCN(CC2C1)C3=CC=C(C=C3)C4C5=C(CCN4C6=CC=CC=C6)C=C(C=C5)O > C1CCN2CCN(C[C@@H]2C1)C3=CC=C(C=C3)[C@@H]4C5=C(CCN4C6=CC=CC=C6)C=C(C=C5)O $$$$ SDF file of DB03803 Inhibitor Msa367 56 59 0 0 0 0 999 V2000 -2.5006 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5006 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3572 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0717 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2151 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 21 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 33 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 41 46 4 0 0 0 0 4 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 51 56 4 0 0 0 0 M END > DB03803 > Inhibitor Msa367 > C42H52N6O8 > 768.8977 > 768.3847 > (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide > InChI=1/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1/f/h45-48H > CC(C)C(C(=O)NCC1=CC=CC=N1)NC(=O)C(C(C(C(C(=O)NC(C(C)C)C(=O)NCC2=CC=CC=N2)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4 > CC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NCC2=CC=CC=N2)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4 $$$$ SDF file of DB03804 5-Bromothienyldeoxyuridine 22 24 0 0 0 0 999 V2000 -1.6561 -2.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 -1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 -1.1408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1686 -0.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 -0.0609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9532 0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 -0.4734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2632 -0.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 0.4240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 0.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 1.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 1.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 1.7294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 1.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 -0.5692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 -0.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -1.3699 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0012 0.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 0.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 M END > DB03804 > 5-Bromothienyldeoxyuridine > C13H13BrN2O5S > 389.2217 > 387.9729 > 5-(5-bromothiophen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione > InChI=1/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1/f/h15H > C1C(C(OC1N2C=C(C(=O)NC2=O)C3=CC=C(S3)Br)CO)O > C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC=C(S3)Br)CO)O $$$$ SDF file of DB03805 Antiproliferative Agent A771726 19 19 0 0 0 0 999 V2000 1.7674 -1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -2.3447 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0529 -3.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 -1.9322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3760 -2.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 -2.7572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -0.6947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 -0.6947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 0.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 0.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 2.6053 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 2.6053 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 3.4303 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > DB03805 > Antiproliferative Agent A771726 > C12H11F3N2O2 > 272.2232 > 272.0773 > 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide > InChI=1/C12H11F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,7,10,18H,1H3,(H,17,19)/f/h17H > CC(C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)O > CC(C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)O $$$$ SDF file of DB03806 2-Oxyglutaric Acid 10 9 0 0 0 0 999 V2000 1.5004 0.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -1.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB03806 > 2-Oxyglutaric Acid > C5H6O5 > 146.0981 > 146.0215 > 2-oxopentanedioic acid > InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/f/h7,9H > C(CC(=O)O)C(=O)C(=O)O > C(CC(=O)O)C(=O)C(=O)O $$$$ SDF file of DB03807 1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester 19 20 0 0 0 0 999 V2000 -1.7077 -2.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 -2.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 -1.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -2.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 -0.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 -1.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 0.4883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 1.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 2.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 2.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 2.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 0.8313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 1 0 0 0 0 M END > DB03807 > 1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester > C14H15ClN2O2 > 278.7341 > 278.0822 > ethyl 1-(2-chlorophenyl)-3,5-dimethylpyrazole-4-carboxylate > InChI=1/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3 > CCOC(=O)C1=C(N(N=C1C)C2=CC=CC=C2Cl)C > CCOC(=O)C1=C(N(N=C1C)C2=CC=CC=C2Cl)C $$$$ SDF file of DB03808 4,4'[1,6-Hexanediylbis(Oxy)]Bisbenzenecarboximidamide 26 27 0 0 0 0 999 V2000 -2.1434 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 7 25 4 0 0 0 0 25 26 4 0 0 0 0 4 26 4 0 0 0 0 M END > DB03808 > 4,4'[1,6-Hexanediylbis(Oxy)]Bisbenzenecarboximidamide > C20H26N4O2 > 354.446 > 354.2056 > 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide > InChI=1/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)/f/h21,23H,22,24H2/b21-19-,23-20- > C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N > C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N $$$$ SDF file of DB03809 9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine 23 25 0 0 0 0 999 V2000 -0.8753 -3.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 -3.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 -2.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 -1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -0.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 -0.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 -0.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 1.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 1.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 2.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 0.3707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 1.3533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4946 0.1158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4946 -0.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 -1.1217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 -0.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 4 0 0 0 0 8 15 4 0 0 0 0 6 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 5 23 4 0 0 0 0 17 23 4 0 0 0 0 M END > DB03809 > 9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine > C17H21N5O > 311.3815 > 311.1746 > 9-butyl-8-[(3-methoxyphenyl)methyl]purin-6-amine > InChI=1/C17H21N5O/c1-3-4-8-22-14(10-12-6-5-7-13(9-12)23-2)21-15-16(18)19-11-20-17(15)22/h5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,19,20)/f/h18H2 > CCCCN1C(=NC2=C1N=CN=C2N)CC3=CC(=CC=C3)OC > CCCCN1C(=NC2=C1N=CN=C2N)CC3=CC(=CC=C3)OC $$$$ SDF file of DB03810 (3r)-3-Methyl-L-Glutamic Acid 11 10 0 0 0 0 999 V2000 0.0650 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 0.0375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7794 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -0.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6495 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03810 > (3r)-3-Methyl-L-Glutamic Acid > 2-amino-3-methylpentanedioic acid $$$$ SDF file of DB03811 Histidinol 10 10 0 0 0 0 999 V2000 -0.8056 -0.7344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 0.0864 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2194 0.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 0.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 -0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 -0.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 0.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 0.6401 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6411 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 -0.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 M CHG 1 8 1 M END > DB03811 > Histidinol > C6H10N3O+ > 140.1631 > 140.0824 > (2S)-2-amino-3-(3H-imidazol-1-ium-4-yl)propanal > InChI=1/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m0/s1/fC6H10N3O/h8-9H/q+1 > C1=C(NC=[NH+]1)CC(C=O)N > C1=C(NC=[NH+]1)C[C@@H](C=O)N $$$$ SDF file of DB03812 3-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate 29 30 0 0 0 0 999 V2000 -0.8655 -4.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -4.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -3.3245 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3753 -3.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -2.7114 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7906 -2.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 -1.9268 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0782 -1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 -1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -0.5290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 0.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 0.8058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 1.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 2.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 2.7181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 3.5028 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 3.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 3.2478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 4.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -0.6866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 -0.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > DB03812 > 3-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate > C13H21N4O11P > 440.2998 > 440.0944 > 3-[2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate > InChI=1/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9+/m0/s1/f/h14-15,25-26H > C(CN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O)COP(=O)(O)O > C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@H]([C@@H](CO)O)O)O)COP(=O)(O)O $$$$ SDF file of DB03813 2-Decenoyl N-Acetyl Cysteamine 18 17 0 0 0 0 999 V2000 5.6798 -0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0317 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -0.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 -1.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 0.2626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 -0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 0.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 -0.0672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3154 0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2837 1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0452 -0.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > DB03813 > 2-Decenoyl N-Acetyl Cysteamine > C14H25NO2S > 271.4188 > 271.1606 > S-(2-acetamidoethyl) (Z)-dec-2-enethioate > InChI=1/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)/b10-9-/f/h15H > CCCCCCCC=CC(=O)SCCNC(=O)C > CCCCCCC\C=C/C(=O)SCCNC(=O)C $$$$ SDF file of DB03814 2-(N-Morpholino)-Ethanesulfonic Acid 12 12 0 0 0 0 999 V2000 1.2418 -1.5469 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4168 -1.5469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -2.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.5156 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 0.4168 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 2.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 M CHG 2 1 -1 7 1 M END > DB03814 > 2-(N-Morpholino)-Ethanesulfonic Acid > C6H13NO4S > 195.2367 > 195.0565 > 2-morpholin-4-ium-4-ylethanesulfonate > InChI=1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/f/h7H > C1COCC[NH+]1CCS(=O)(=O)[O-] > C1COCC[NH+]1CCS(=O)(=O)[O-] $$$$ SDF file of DB03815 Fucitol 11 10 0 0 0 0 999 V2000 -1.2990 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0135 0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5846 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB03815 > Fucitol > C6H14O5 > 166.1724 > 166.0841 > (2R,3S,4R,5S)-hexane-1,2,3,4,5-pentol > InChI=1/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5+,6-/m0/s1 > CC(C(C(C(CO)O)O)O)O > C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O $$$$ SDF file of DB03816 Difluoromethionine 11 10 0 0 0 0 999 V2000 -1.0480 -0.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 -0.0320 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2343 0.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 -0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 0.2029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -0.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -1.0892 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6139 0.0854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 0.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03816 > Difluoromethionine > C5H9F2NO2S > 185.1923 > 185.0322 > (2S)-2-amino-4-(difluoromethylsulfanyl)butanoic acid > InChI=1/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/t3-/m0/s1/f/h9H > C(CSC(F)F)C(C(=O)O)N > C(CSC(F)F)[C@@H](C(=O)O)N $$$$ SDF file of DB03817 2,4-Diaminobutyric Acid 8 7 0 0 0 0 999 V2000 1.9755 -0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -0.1844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2957 -1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 -0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB03817 > 2,4-Diaminobutyric Acid > 2,4-diaminobutanoic acid $$$$ SDF file of DB03818 N-[Tosyl-D-Prolinyl]Amino-Ethanethiol 21 22 0 0 0 0 999 V2000 -0.3418 -3.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0868 -2.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 -2.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 -1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 -1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 -2.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -0.3329 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -0.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 0.4517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 0.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 1.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 1.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 1.1192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3770 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 0.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 1.8336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 2.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 2.5481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB03818 > N-[Tosyl-D-Prolinyl]Amino-Ethanethiol > C14H20N2O3S2 > 328.4502 > 328.0915 > (2R)-1-(4-methylphenyl)sulfonyl-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide > InChI=1/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1/f/h15H > CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NCCS > CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@@H]2C(=O)NCCS $$$$ SDF file of DB03819 Salicylhydroxamic Acid 11 11 0 0 0 0 999 V2000 0.7794 -2.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 M END > DB03819 > Salicylhydroxamic Acid > C7H7NO3 > 153.1354 > 153.0426 > N,2-dihydroxybenzamide > InChI=1/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)/f/h8H > C1=CC=C(C(=C1)C(=O)NO)O > C1=CC=C(C(=C1)C(=O)NO)O $$$$ SDF file of DB03820 (2s,5r,6r)-6-{[(6r)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate 29 30 0 0 0 0 999 V2000 3.1344 -2.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 -2.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1344 -2.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -1.6144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 -1.8694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2517 -1.8694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3317 -1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -0.2756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7015 0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 0.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 1.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8578 2.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 2.8548 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2276 3.6516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 4.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 4.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 5.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 5.6153 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2381 2.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 1.8443 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8214 3.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 -2.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 -2.6944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -2.9493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1163 -3.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9232 -3.9054 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5642 -4.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M CHG 3 19 1 21 -1 28 -1 M END > DB03820 > (2s,5r,6r)-6-{[(6r)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate > C17H25N4O7S- > 429.468 > 429.1444 > (2S,5R,6R)-6-[[(6S)-6-[(2-azaniumylacetyl)amino]-7-oxido-7-oxoheptanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate > InChI=1/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p-1/t8-,11+,12-,14+/m0/s1/fC17H25N4O7S/h18-20H/q-1 > CC1(C(N2C(S1)C(C2=O)NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+])C(=O)[O-])C > CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+])C(=O)[O-])C $$$$ SDF file of DB03821 2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid 12 11 0 0 0 0 999 V2000 0.9874 1.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0520 -0.0450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1039 -0.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 0.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 0.2250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 -0.5545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 1.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 -0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 -1.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 -0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB03821 > 2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid > 2-amino-3-hydroxy-3-(phosphonooxy)propanoic acid $$$$ SDF file of DB03822 Ethyl Dihydrogen Phosphate 7 6 0 0 0 0 999 V2000 1.6671 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 0.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 0.0849 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -0.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 -0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 M END > DB03822 > Ethyl Dihydrogen Phosphate > C2H7O4P > 126.0483 > 126.0082 > ethyl dihydrogen phosphate > InChI=1/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)/f/h3-4H > CCOP(=O)(O)O > CCOP(=O)(O)O $$$$ SDF file of DB03823 Epigallocatechin 22 24 0 0 0 0 999 V2000 0.8769 1.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 0.9188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5521 1.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 1.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 2.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -0.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 -0.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 0.0938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8769 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 -1.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -2.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -1.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 -1.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -0.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 0.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 0.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 4 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 14 22 4 0 0 0 0 M END > DB03823 > Epigallocatechin > C15H14O7 > 306.2675 > 306.074 > (2R,3R)-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol > InChI=1/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 > C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O > C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O $$$$ SDF file of DB03824 7-Iodo-1,2,3,4-Tetrahydro-Isoquinoline 11 12 0 0 0 0 999 V2000 1.9486 -0.7500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 -0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 M END > DB03824 > 7-Iodo-1,2,3,4-Tetrahydro-Isoquinoline > C9H10IN > 259.0869 > 258.9858 > 7-iodo-1,2,3,4-tetrahydroisoquinoline > InChI=1/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2 > C1CNCC2=C1C=CC(=C2)I > C1CNCC2=C1C=CC(=C2)I $$$$ SDF file of DB03825 Rhodamine 6g 33 36 0 0 0 0 999 V2000 3.2134 2.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 2.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 1.3033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7879 1.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 1.3033 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2168 2.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 2.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7879 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 -1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 -2.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 -2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 -1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 -0.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 -1.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 -1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 17 29 1 0 0 0 0 6 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 4 31 4 0 0 0 0 31 32 1 0 0 0 0 14 33 1 0 0 0 0 M CHG 1 11 1 M END > DB03825 > Rhodamine 6g > C28H30N2O3 > 442.5494 > 442.2256 > ethyl 2-(3-ethylamino-6-ethylimino-2,7-dimethylxanthen-9-yl)benzoate > InChI=1/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/b30-24+ > CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C > CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C $$$$ SDF file of DB03826 5,6-Diaminouracil 10 10 0 0 0 0 999 V2000 -0.1429 -1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.7425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.9075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -0.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 M END > DB03826 > 5,6-Diaminouracil > C4H6N4O2 > 142.116 > 142.0491 > 5,6-diamino-1H-pyrimidine-2,4-dione > InChI=1/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)/f/h7-8H,6H2 > C1(=C(NC(=O)NC1=O)N)N > C1(=C(NC(=O)NC1=O)N)N $$$$ SDF file of DB03827 (3s)-3,4-Di-N-Hexanoyloxybutyl-1-Phosphocholine 30 29 0 0 0 0 999 V2000 5.7872 -0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 -0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 -0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -1.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -0.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -0.3712 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6430 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.7838 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.6595 -1.4982 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4845 -0.0693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 -1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9298 -0.7837 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.3423 -1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 -0.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6443 -0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 2.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 2.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 3.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 4.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M CHG 2 14 -1 19 1 M END > DB03827 > (3s)-3,4-Di-N-Hexanoyloxybutyl-1-Phosphocholine > C21H42NO7P > 451.5344 > 451.2699 > [(3S)-3,4-di(hexanoyloxy)butyl]-(2-trimethylazaniumylethoxy)phosphinate > InChI=1/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m0/s1 > CCCCCC(=O)OCC(CCP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC > CCCCCC(=O)OC[C@H](CCP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC $$$$ SDF file of DB03828 RU78299 16 16 0 0 0 0 999 V2000 -0.2679 -2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 0.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 1.2891 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 2.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 0.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 1.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 0.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 7 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 13 16 4 0 0 0 0 2 16 4 0 0 0 0 M END > DB03828 > RU78299 > C9H9O6P > 244.1379 > 244.0137 > (2,6-diformyl-4-methylphenyl) dihydrogen phosphate > InChI=1/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)/f/h12-13H > CC1=CC(=C(C(=C1)C=O)OP(=O)(O)O)C=O > CC1=CC(=C(C(=C1)C=O)OP(=O)(O)O)C=O $$$$ SDF file of DB03829 Pseudouridine-5'-Monophosphate 21 22 0 0 0 0 999 V2000 -0.4939 -2.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -1.3304 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5457 -1.0755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2131 -1.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -0.2505 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2389 0.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 -0.6630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5489 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9614 0.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 0.0515 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 -0.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 0.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6114 0.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 -0.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 0.3838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 1.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7943 1.5398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 1.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB03829 > Pseudouridine-5'-Monophosphate > {[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid $$$$ SDF file of DB03830 Phosphorylated Dihydropteroate 27 29 0 0 0 0 999 V2000 4.9219 1.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 1.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 1.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 -1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 -1.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 -0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3662 -1.1458 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.9537 -1.8603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7787 -0.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0807 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 -0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 7 23 4 0 0 0 0 23 24 4 0 0 0 0 4 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 2 27 1 0 0 0 0 M END > DB03830 > Phosphorylated Dihydropteroate > C14H13N6O6P > 392.2634 > 392.0634 > phosphono 4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoate > InChI=1/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)/f/h19,23-24H,15H2 > C1=CC(=CC=C1C(=O)OP(=O)(O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N > C1=CC(=CC=C1C(=O)OP(=O)(O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N $$$$ SDF file of DB03831 1-Monooleoyl-Rac-Glycerol 25 24 0 0 0 0 999 V2000 8.3450 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6305 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9161 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7727 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 0.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2299 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2299 -1.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9444 0.1980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.9444 1.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6589 -0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3733 0.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > DB03831 > 1-Monooleoyl-Rac-Glycerol > C21H42O4 > 358.5558 > 358.3083 > (2R)-1-[(Z)-octadec-9-enoxy]propane-1,2,3-triol > InChI=1/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20-24H,2-8,11-19H2,1H3/b10-9-/t20-,21?/m1/s1 > CCCCCCCCC=CCCCCCCCCOC(C(CO)O)O > CCCCCCCC\C=C/CCCCCCCCOC([C@@H](CO)O)O $$$$ SDF file of DB03832 3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium 20 19 0 0 0 0 999 V2000 5.2845 0.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 -0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 0.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1143 -0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 0.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 0.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 -0.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 0.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 0.2836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2246 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 -0.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 -0.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -1.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 0.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 0.4872 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9949 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9614 1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4127 0.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M CHG 1 17 1 M END > DB03832 > 3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium > C15H30NO4+ > 288.403 > 288.2175 > [(2R)-4-hydroxy-2-octanoyloxy-4-oxobutyl]-trimethylazanium > InChI=1/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1/fC15H30NO4/h17H/q+1 > CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C > CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C $$$$ SDF file of DB03833 2-Prolyl-5-Tert-Butyl-[1,3,4]Oxadiazole 16 17 0 0 0 0 999 V2000 -0.5242 -1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -1.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 -1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -2.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 -0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -0.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 0.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 0.8297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.1622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 1.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 1.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 0.7241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3234 -0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 0.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 1.1366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 M END > DB03833 > 2-Prolyl-5-Tert-Butyl-[1,3,4]Oxadiazole > C11H17N3O2 > 223.2716 > 223.1321 > (5-tert-butyl-1,3,4-oxadiazol-2-yl)-[(2S)-pyrrolidin-2-yl]methanone > InChI=1/C11H17N3O2/c1-11(2,3)10-14-13-9(16-10)8(15)7-5-4-6-12-7/h7,12H,4-6H2,1-3H3/t7-/m0/s1 > CC(C)(C)C1=NN=C(O1)C(=O)C2CCCN2 > CC(C)(C)C1=NN=C(O1)C(=O)[C@@H]2CCCN2 $$$$ SDF file of DB03834 Tazobactam Intermediate 20 20 0 0 0 0 999 V2000 0.8114 -0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 0.2690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0505 0.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 0.3482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 -0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 -0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 0.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 0.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 -0.1824 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0668 0.1899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7573 -0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 0.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 -1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 -1.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 -1.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 0.9596 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 0.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 M END > DB03834 > Tazobactam Intermediate > C10H13N4O5S- > 301.299 > 301.0607 > (2S,3S)-4-hydroxy-2-methyl-4-oxo-3-[[(Z)-3-oxoprop-1-enyl]amino]-1-(triazol-1-yl)butane-2-sulfinate > InChI=1/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)(H,18,19)/p-1/b3-2-/t8-,10-/m0/s1/fC10H13N4O5S/h16H/q-1 > CC(CN1C=CN=N1)(C(C(=O)O)NC=CC=O)S(=O)[O-] > C[C@](CN1C=CN=N1)([C@H](C(=O)O)N\C=C/C=O)S(=O)[O-] $$$$ SDF file of DB03835 N-(8,9,10-Trihydroxy-7-Hydroxymethyl-2,4-Dioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Dec-3-Yl-Acetamide 21 22 0 0 0 0 999 V2000 -1.3264 -1.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 -2.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -1.9702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -1.1856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 -0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -1.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 -0.1056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 0.1493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8396 0.7624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.5470 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1367 2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 1.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 1.7186 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4773 2.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 1.1055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5813 1.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 0.3209 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0715 -0.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 -0.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 9 20 1 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB03835 > N-(8,9,10-Trihydroxy-7-Hydroxymethyl-2,4-Dioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Dec-3-Yl-Acetamide > C10H15N3O8 > 305.2414 > 305.0859 > N-[(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]decan-3-yl]acetamide > InChI=1/C10H15N3O8/c1-3(15)12-13-8(19)10(11-9(13)20)7(18)6(17)5(16)4(2-14)21-10/h4-7,14,16-18H,2H2,1H3,(H,11,20)(H,12,15)/t4-,5-,6+,7-,10+/m1/s1/f/h11-12H > CC(=O)NN1C(=O)C2(C(C(C(C(O2)CO)O)O)O)NC1=O > CC(=O)NN1C(=O)[C@@]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC1=O $$$$ SDF file of DB03836 1,3,5-Trichloro-Benzene 9 9 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 2 9 4 0 0 0 0 M END > DB03836 > 1,3,5-Trichloro-Benzene > C6H3Cl3 > 181.447 > 179.93 > 1,3,5-trichlorobenzene > InChI=1/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H > C1=C(C=C(C=C1Cl)Cl)Cl > C1=C(C=C(C=C1Cl)Cl)Cl $$$$ SDF file of DB03837 Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide 37 39 0 0 0 0 999 V2000 -2.6618 1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 1.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 0.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 0.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 1.0591 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2329 1.8841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 2.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7723 2.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 3.1216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 3.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 4.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 4.7716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 4.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 3.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 0.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 1.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 -0.1784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 -0.5909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9106 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 -0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 0.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 1.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 0.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 -1.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 -1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 -2.6534 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -2.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 -2.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 -3.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 -3.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 -4.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 -5.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -4.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -3.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 18 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 32 37 4 0 0 0 0 M END > DB03837 > Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide > C28H37N3O5S > 527.6755 > 527.2454 > N-[(2S)-4-methyl-1-oxo-1-[[(E,3S)-5-phenyl-1-phenylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]morpholine-4-carboxamide > InChI=1/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m0/s1/f/h29-30H > CC(C)CC(C(=O)NC(CCC1=CC=CC=C1)C=CS(=O)(=O)C2=CC=CC=C2)NC(=O)N3CCOCC3 > CC(C)C[C@@H](C(=O)N[C@@H](CCC1=CC=CC=C1)\C=C\S(=O)(=O)C2=CC=CC=C2)NC(=O)N3CCOCC3 $$$$ SDF file of DB03838 Capric Acid 12 11 0 0 0 0 999 V2000 3.8105 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB03838 > Capric Acid > C10H20O2 > 172.2646 > 172.1463 > decanoic acid > InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/f/h11H > CCCCCCCCCC(=O)O > CCCCCCCCCC(=O)O $$$$ SDF file of DB03839 D-Tyrosine 13 13 0 0 0 0 999 V2000 1.0992 -0.6346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.0471 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3298 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03839 > D-Tyrosine > C9H11NO3 > 181.1885 > 181.0739 > (2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid > InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1/f/h12H > C1=CC(=CC=C1CC(C(=O)O)N)O > C1=CC(=CC=C1C[C@H](C(=O)O)N)O $$$$ SDF file of DB03840 Tetra(Imidazole)Diaquacopper (Ii) 23 26 0 0 0 0 999 V2000 0.8907 0.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 -0.0721 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 -0.0418 -0.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 0.8932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 1.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 2.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -0.5445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -0.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -0.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 -1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 -1.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 0.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 0.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7102 0.7593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 -0.7847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7556 -1.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -1.9994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 -1.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 2 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 2 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 2 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 19 23 4 0 0 0 0 M CHG 1 2 2 M END > DB03840 > Tetra(Imidazole)Diaquacopper (Ii) > C12H20CuN8O2+2 > 371.8856 > 371.1005 > copper 2H-imidazole dihydrate > InChI=1/4C3H4N2.Cu.2H2O/c4*1-2-5-3-4-1;;;/h4*1-2H,3H2;;2*1H2/q;;;;+2;; > C1N=CC=N1.C1N=CC=N1.C1N=CC=N1.C1N=CC=N1.O.O.[Cu+2] > C1N=CC=N1.C1N=CC=N1.C1N=CC=N1.C1N=CC=N1.O.O.[Cu+2] $$$$ SDF file of DB03841 Y-700 22 23 0 0 0 0 999 V2000 0.3637 -3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4209 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 -2.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 -3.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 -2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 -0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -0.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -0.6877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 1.3961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 2.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 2.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 2.0635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 2.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 3.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 2.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 10 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 15 19 4 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > DB03841 > Y-700 > C16H17N3O3 > 299.3245 > 299.127 > 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]pyrazole-4-carboxylic acid > InChI=1/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)/f/h20H > CC(C)(C)COC1=C(C=C(C=C1)N2C=C(C=N2)C(=O)O)C#N > CC(C)(C)COC1=C(C=C(C=C1)N2C=C(C=N2)C(=O)O)C#N $$$$ SDF file of DB03842 2-Chloro-6-Methyl-Aniline 9 9 0 0 0 0 999 V2000 0.3175 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 -0.2292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1114 -0.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > DB03842 > 2-Chloro-6-Methyl-Aniline > 2-methyl-6-methylidenecyclohexa-2,4-dien-1-amine $$$$ SDF file of DB03843 Formaldehyde 2 1 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M END > DB03843 > Formaldehyde > CH2O > 30.026 > 30.0106 > formaldehyde > InChI=1/CH2O/c1-2/h1H2 > C=O > C=O $$$$ SDF file of DB03844 N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide 22 23 0 0 0 0 999 V2000 0.0781 -3.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 -3.0188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -3.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 -3.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 -2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 -1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 -0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 0.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 0.6937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 1.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 1.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 1.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 0.6937 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 1.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 2.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 3.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 3.1688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > DB03844 > N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide > C14H12F2N2O3S > 326.3185 > 326.0537 > N-[(2,6-difluorophenyl)methyl]-4-sulfamoylbenzamide > InChI=1/C14H12F2N2O3S/c15-12-2-1-3-13(16)11(12)8-18-14(19)9-4-6-10(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)/f/h18H,17H2 > C1=CC(=C(C(=C1)F)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N)F > C1=CC(=C(C(=C1)F)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N)F $$$$ SDF file of DB03845 P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate 57 61 0 0 0 0 999 V2000 0.2591 -5.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 -4.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -3.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8882 -2.6020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1408 -2.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -1.4712 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5853 -1.7407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 -1.9835 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1847 -2.1671 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -1.0191 -1.2889 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5841 -0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 0.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 0.7645 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.3799 0.3797 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8556 1.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 1.6524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 2.5028 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.2172 3.0146 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8261 1.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 3.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 3.4538 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.3329 4.2388 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2468 2.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 3.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 2.5071 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.2824 2.8739 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9745 1.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 1.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 0.9889 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.3804 0.9141 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6647 1.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 0.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -0.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 -0.8691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6886 -0.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.2266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9909 -0.3372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6888 -0.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -1.0269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5037 -1.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 0.9308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 2.3122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0615 2.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 3.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 1.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 0.7740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0615 1.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -1.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 -3.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3036 -3.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7997 -4.4725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1601 -4.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 -5.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 37 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 1 0 0 0 0 46 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 42 51 4 0 0 0 0 45 51 4 0 0 0 0 11 52 1 0 0 0 0 5 52 1 0 0 0 0 4 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 2 56 1 0 0 0 0 56 57 2 0 0 0 0 M CHG 7 9 1 10 -1 15 -1 19 -1 23 -1 27 -1 31 -1 M END > DB03845 > P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate > C20H29N10O22P5 > 916.3669 > 916.0146 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C20H29N10O22P5/c1-8-3-29(20(34)26-18(8)33)12-2-9(27-28-22)10(47-12)4-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-5-11-14(31)15(32)19(48-11)30-7-25-13-16(21)23-6-24-17(13)30/h3,6-7,9-12,14-15,19,31-32H,2,4-5H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,24)(H,26,33,34)/t9-,10+,11+,12+,14+,15+,19+/m0/s1/f/h26,35,37,39,41,43H,21H2 > CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)N=[N+]=[N-] > CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)N=[N+]=[N-] $$$$ SDF file of DB03846 5-Hydroxymethyluridine-2'-Deoxy-5'-Monophosphate 22 23 0 0 0 0 999 V2000 1.4560 -2.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 -3.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 -2.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -1.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -1.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 -0.2860 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8394 -0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 0.7940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5069 1.2789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 1.0489 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2001 1.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 2.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 3.2312 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 2.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 3.4862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 4.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4301 0.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 -1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5592 -0.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 -2.0267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -2.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -3.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 10 17 1 0 0 0 0 6 17 1 0 0 0 0 5 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 3 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > DB03846 > 5-Hydroxymethyluridine-2'-Deoxy-5'-Monophosphate > C10H16N2O9P+ > 339.2158 > 339.0593 > [(2R,3S,5R)-3-hydroxy-5-[2-hydroxy-5-(hydroxymethyl)-4-oxo-3H-pyrimidin-1-ium-1-yl]oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H15N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-14H,1,3-4H2,(H3,11,15,16,17,18,19)/p+1/t6-,7+,8+/m0/s1/fC10H16N2O9P/h11,16-18H/q+1 > C1C(C(OC1[N+]2=C(NC(=O)C(=C2)CO)O)COP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1[N+]2=C(NC(=O)C(=C2)CO)O)COP(=O)(O)O)O $$$$ SDF file of DB03847 Gamma-Carboxy-Glutamic Acid 13 12 0 0 0 0 999 V2000 0.8244 0.7933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.0317 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1099 -0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -1.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 -0.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -1.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -0.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03847 > Gamma-Carboxy-Glutamic Acid > 1-aminopropane-1,3,3-tricarboxylic acid $$$$ SDF file of DB03848 Benzenesulfonyl 9 9 0 0 0 0 999 V2000 -0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 M END > DB03848 > Benzenesulfonyl > C6H5O2S- > 141.1677 > 141.001 > benzenesulfinate > InChI=1/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)/p-1/fC6H5O2S/q-1 > C1=CC=C(C=C1)S(=O)[O-] > C1=CC=C(C=C1)S(=O)[O-] $$$$ SDF file of DB03849 Cis-4-Cyano-4-[3-(Cyclopentyloxy)-4-Methoxyphenyl]Cyclohexanecarboxylic Acid 25 27 0 0 0 0 999 V2000 -2.7007 -1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 -1.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 -1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 -1.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 -0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 0.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 1.1793 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8963 1.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 2.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 1.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 -0.4885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3342 -1.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 -0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 -0.1454 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8440 0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 0.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 0.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 -0.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 0.3796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 15 24 1 0 0 0 0 24 25 3 0 0 0 0 M END > DB03849 > Cis-4-Cyano-4-[3-(Cyclopentyloxy)-4-Methoxyphenyl]Cyclohexanecarboxylic Acid > 4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid $$$$ SDF file of DB03850 Jaspisamide A 61 64 0 0 0 0 999 V2000 -6.6433 0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8896 1.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8036 1.9532 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.4709 2.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2245 2.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8920 2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6456 2.2520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7319 1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3131 2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0667 2.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0506 2.2895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.9635 3.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3857 1.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4687 0.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6375 2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9911 1.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 2.0724 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1110 2.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5651 1.6602 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7207 1.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 1.3120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3567 0.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 -0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 -0.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 -1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 -1.8417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2125 -2.1124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5456 -3.1687 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0417 -3.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 -3.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 -3.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -4.5796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 -4.0146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1866 -4.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -3.6898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0530 -3.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -4.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 -3.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5124 -3.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9957 -2.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5135 -2.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 -2.7035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 -1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6593 -1.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7489 -0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0086 0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7376 -0.6803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6283 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0496 1.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5105 2.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 2.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 2.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 2.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 1.9236 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1089 2.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9859 1.3358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 0.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 39 43 4 0 0 0 0 42 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 44 48 4 0 0 0 0 47 49 1 0 0 0 0 49 50 4 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 21 57 1 0 0 0 0 57 58 1 0 0 0 0 52 59 4 0 0 0 0 49 59 4 0 0 0 0 19 60 1 0 0 0 0 60 61 1 0 0 0 0 M END > DB03850 > Jaspisamide A > C44H64N4O13 > 856.998 > 856.447 > (24Z)-14,16-dihydroxy-20-[(10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-en-1-yl]-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione > InChI=1/C44H64N4O13/c1-26-12-9-10-14-40-45-33(23-58-40)43-47-34(24-60-43)44-46-32(22-59-44)42(57-8)29(4)36(53)19-30(50)18-31(51)20-41(54)61-39(26)21-38(56-7)27(2)15-16-35(52)28(3)37(55-6)13-11-17-48(5)25-49/h10-11,14,17,22-24,26-31,37-39,42,49-51H,9,12-13,15-16,18-21,25H2,1-8H3/b14-10+,17-11+/t26-,27+,28+,29+,30+,31+,37-,38+,39+,42+/m1/s1 > CC1CCC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(=O)CC(CC(CC(=O)OC1CC(C(C)CCC(=O)C(C)C(CC=CN(C)CO)OC)OC)O)O)C)OC > C[C@@H]1CC\C=C\C2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)[C@H]([C@H](C(=O)C[C@H](C[C@@H](CC(=O)O[C@H]1C[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)CO)OC)OC)O)O)C)OC $$$$ SDF file of DB03851 Carbazole Butanoic Acid 19 21 0 0 0 0 999 V2000 -1.0595 2.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 2.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 3.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 2.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 1.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 -0.0438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 0.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -1.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 -1.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6772 -2.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 -2.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 -1.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 -0.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 7 19 4 0 0 0 0 14 19 4 0 0 0 0 M END > DB03851 > Carbazole Butanoic Acid > C16H15NO2 > 253.2958 > 253.1103 > 4-carbazol-9-ylbutanoic acid > InChI=1/C16H15NO2/c18-16(19)10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10-11H2,(H,18,19)/f/h18H > C1=CC=C2C(=C1)C3=CC=CC=C3N2CCCC(=O)O > C1=CC=C2C(=C1)C3=CC=CC=C3N2CCCC(=O)O $$$$ SDF file of DB03852 1,8-Cineole 29 30 0 0 0 0 0 0 0999 V2000 3.2543 0.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 -0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 2.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 1.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 -0.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -1.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -0.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -1.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 -0.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -2.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.4502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -2.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -2.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -1.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 -2.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -2.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2626 1.9798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 2.7391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 2.3007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3890 2.3198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2658 2.3198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2658 1.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > DB03852 > 1,8-Cineole > C10H18O > 154.2493 > 154.1358 > 4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane > InChI=1/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3 > CC1(C2CCC(O1)(CC2)C)C > CC1(C2CCC(O1)(CC2)C)C $$$$ SDF file of DB03853 Azo-Dye Hapten 72 78 0 0 0 0 999 V2000 7.7401 -0.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7401 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4546 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4546 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7401 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3112 -0.0802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 0.3323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 1.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 -0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -1.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -0.0802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.0802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -1.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6914 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 1.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1204 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8348 0.3323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8348 1.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5493 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5493 2.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2638 2.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9783 2.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9783 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2638 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2638 0.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2638 3.6323 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.0888 3.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4388 3.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2638 4.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1204 -0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 -1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6914 -0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -2.1427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -2.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 -2.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -2.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8348 -1.3177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4223 -2.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2473 -0.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5493 -1.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -1.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 -1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 -1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 -0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 -1.3177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -0.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1842 -2.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3112 -1.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 -2.1427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5638 -2.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 -2.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 -2.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7401 2.3948 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9151 2.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5651 2.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7401 3.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 33 38 4 0 0 0 0 38 39 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 40 43 2 0 0 0 0 30 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 27 46 4 0 0 0 0 46 47 4 0 0 0 0 24 47 4 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 48 51 2 0 0 0 0 44 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 52 55 2 0 0 0 0 22 56 4 0 0 0 0 18 56 4 0 0 0 0 16 57 4 0 0 0 0 57 58 4 0 0 0 0 13 58 4 0 0 0 0 58 59 4 0 0 0 0 59 60 4 0 0 0 0 10 60 4 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 61 64 2 0 0 0 0 57 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 65 68 2 0 0 0 0 5 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 2 0 0 0 0 69 72 2 0 0 0 0 M END > DB03853 > Azo-Dye Hapten > C35H25N9O22S6 > 1116.0101 > 1114.9438 > (6E)-6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-2-[[4-[[(6Z)-6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-1,7-disulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-5-oxonaphthalene-1,7-disulfonic acid > InChI=1/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,41-42,45-46H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-28-,44-29-/f/h38-39,49,52,55,58,61,64H > C1=CC(=C(C=C1S(=O)(=O)O)NN=C2C(=CC3=C(C2=O)C=CC(=C3S(=O)(=O)O)NC4=NC(=NC=N4)NC5=C(C6=C(C=C5)C(=O)C(=NNC7=C(C=CC(=C7)S(=O)(=O)O)O)C(=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O > C1=CC(=C(C=C1S(=O)(=O)O)N/N=C\2/C(=CC3=C(C2=O)C=CC(=C3S(=O)(=O)O)NC4=NC(=NC=N4)NC5=C(C6=C(C=C5)C(=O)/C(=N/NC7=C(C=CC(=C7)S(=O)(=O)O)O)/C(=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O $$$$ SDF file of DB03854 Pentane-1,5-Diamine 7 6 0 0 0 0 999 V2000 2.1434 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > DB03854 > Pentane-1,5-Diamine > C5H14N2 > 102.1781 > 102.1157 > pentane-1,5-diamine > InChI=1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 > C(CCN)CCN > C(CCN)CCN $$$$ SDF file of DB03855 L-Threonohydroxamate 4-Phosphate 14 13 0 0 0 0 999 V2000 3.0096 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 -0.5322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 -0.0219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7131 0.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.3281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7114 -1.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 0.1823 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2989 0.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -0.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 0.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 0.0802 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -0.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > DB03855 > L-Threonohydroxamate 4-Phosphate > C4H12NO8P > 233.1137 > 233.0301 > [(2S,3R)-2,3,4-trihydroxy-4-(hydroxyamino)butyl] dihydrogen phosphate > InChI=1/C4H12NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-9H,1H2,(H2,10,11,12)/t2-,3+,4?/m0/s1/f/h10-11H > C(C(C(C(NO)O)O)O)OP(=O)(O)O > C([C@@H]([C@H](C(NO)O)O)O)OP(=O)(O)O $$$$ SDF file of DB03856 Alpha-Difluoromethylornithine 12 11 0 0 0 0 999 V2000 2.3975 -0.2474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 -0.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9686 -0.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 -0.2474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8729 -0.9618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 1.1816 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 0.4671 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8893 -0.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 0.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB03856 > Alpha-Difluoromethylornithine > C5H14N2 > 102.1781 > 102.1157 > pentane-1,4-diamine > InChI=1/C5H14N2/c1-5(7)3-2-4-6/h5H,2-4,6-7H2,1H3 > CC(CCCN)N > CC(CCCN)N $$$$ SDF file of DB03857 1,4-Deoxy-1,4-Dithio-Beta-D-Glucopyranose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB03857 > 1,4-Deoxy-1,4-Dithio-Beta-D-Glucopyranose > C6H12O4S2 > 212.2871 > 212.0177 > (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis-sulfanyloxane-3,4-diol > InChI=1/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6+/m1/s1 > C(C1C(C(C(C(O1)S)O)O)S)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)O)O)S)O $$$$ SDF file of DB03858 S-Acetonylcysteine 11 10 0 0 0 0 999 V2000 1.8002 1.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 0.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6139 -0.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 -0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 0.1495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 -0.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 0.0320 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0480 0.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 -0.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB03858 > S-Acetonylcysteine > 2-amino-3-[(2-oxopropyl)sulfanyl]propanoic acid $$$$ SDF file of DB03859 1-Thio-Beta-D-Glucopyranose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB03859 > 1-Thio-Beta-D-Glucopyranose > C6H12O5S > 196.2215 > 196.0405 > (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol > InChI=1/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1 > C(C1C(C(C(C(O1)S)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)O)O)O)O $$$$ SDF file of DB03860 N-Butyl-11-[(7r,8r,9s,13s,14s,17s)-3,17-Dihydroxy-13-Methyl-7,8,9,11,12,13,14,15,16,17-Decahydro-6h-Cyclopenta[a]Phenanthren-7-Yl]-N-Methylundecanamide 38 41 0 0 0 0 999 V2000 -4.3931 -7.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3931 -7.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -6.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -5.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 -5.4766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 -5.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 -4.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -4.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 -4.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 -3.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 0.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 1.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 1.9484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0371 1.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 1.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1805 1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 1.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1805 2.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 3.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 2.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 3.1859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0371 4.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 4.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 4.0109 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6669 4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 4.2658 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4314 5.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 3.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 3.1859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3226 2.7734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 21 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 31 37 1 0 0 0 0 37 38 1 0 0 0 0 19 38 1 0 0 0 0 28 38 1 0 0 0 0 M END > DB03860 > N-Butyl-11-[(7r,8r,9s,13s,14s,17s)-3,17-Dihydroxy-13-Methyl-7,8,9,11,12,13,14,15,16,17-Decahydro-6h-Cyclopenta[a]Phenanthren-7-Yl]-N-Methylundecanamide > C34H55NO3 > 525.8054 > 525.4182 > N-butyl-11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide > InChI=1/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1 > CCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=CC(=C2)O)C3C1C4CCC(C4(CC3)C)O > CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2=C(C=CC(=C2)O)[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O $$$$ SDF file of DB03861 (2r,3r,4s,5r)-2-Acetamido-3,4-Dihydroxy-5-Hydroxymethyl-Piperidinium 14 14 0 0 0 0 999 V2000 1.3779 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -2.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -1.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -0.5009 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6634 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 1.1491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0510 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 0.7366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4800 1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -0.0884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4800 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > DB03861 > (2r,3r,4s,5r)-2-Acetamido-3,4-Dihydroxy-5-Hydroxymethyl-Piperidinium > C8H16N2O4 > 204.2236 > 204.111 > N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide > InChI=1/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m1/s1/f/h10H > CC(=O)NC1C(C(C(CN1)CO)O)O > CC(=O)N[C@@H]1[C@H]([C@H]([C@H](CN1)CO)O)O $$$$ SDF file of DB03862 Tetrahydrooxazine 10 10 0 0 0 0 999 V2000 0.9288 -1.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -0.4538 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9288 -0.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 0.7837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 0.7838 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2146 1.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.0412 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2146 -0.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB03862 > Tetrahydrooxazine > C5H11NO4 > 149.1451 > 149.0688 > (4R,5S,6R)-6-(hydroxymethyl)oxazinane-4,5-diol > InChI=1/C5H11NO4/c7-2-4-5(9)3(8)1-6-10-4/h3-9H,1-2H2/t3-,4-,5+/m1/s1 > C1C(C(C(ON1)CO)O)O > C1[C@H]([C@@H]([C@H](ON1)CO)O)O $$$$ SDF file of DB03863 2-O-Methyl Fucose 12 12 0 0 0 0 999 V2000 -0.5359 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8931 -0.1719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6076 -0.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.0656 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1786 1.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.6531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2503 1.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2503 -0.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB03863 > 2-O-Methyl Fucose > C7H14O5 > 178.1831 > 178.0841 > (2R,3S,4R,5S,6S)-3-methoxy-6-methyloxane-2,4,5-triol > InChI=1/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1 > CC1C(C(C(C(O1)O)OC)O)O > C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)OC)O)O $$$$ SDF file of DB03864 Monothioglycerol 6 5 0 0 0 0 999 V2000 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > DB03864 > Monothioglycerol > C3H8O2S > 108.1594 > 108.0245 > (2R)-3-sulfanylpropane-1,2-diol > InChI=1/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2/t3-/m1/s1 > C(C(CS)O)O > C([C@H](CS)O)O $$$$ SDF file of DB03865 6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine 26 29 0 0 0 0 999 V2000 4.1586 0.8828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 2.1203 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7296 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 1.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 0.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -0.1972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 -0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 -0.3547 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 0.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 -0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 -0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 -2.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 -1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 M CHG 1 3 1 M END > DB03865 > 6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine > C21H16ClN3O > 361.8242 > 361.0982 > 6-chloro-2-(2-hydroxy-3-phenylphenyl)-1H-indole-5-carboximidamide > InChI=1/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/f/h23H,24H2/b23-21- > C1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC4=CC(=C(C=C4N3)Cl)C(=N)N)O > C1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC4=CC(=C(C=C4N3)Cl)C(=N)N)O $$$$ SDF file of DB03866 Prostaglandin G2 26 27 0 0 0 0 999 V2000 2.2991 -5.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 -4.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -3.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -2.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 -1.8890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3364 -2.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 -2.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 -1.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -0.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 0.1817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9490 0.3727 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1556 1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 1.5916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7954 1.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 0.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 0.9653 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1327 0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 2.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 3.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 3.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 2.4061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 3.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > DB03866 > Prostaglandin G2 > C20H32O5 > 352.4651 > 352.225 > (Z)-7-[(1S,2R,3R,4R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5,6-dioxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid > InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/f/h22H > CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)O > CCCCC[C@@H](\C=C\[C@H]1[C@H]2C[C@@H]([C@@H]1C\C=C/CCCC(=O)O)OO2)O $$$$ SDF file of DB03867 Meta-Nitro-Tyrosine 16 16 0 0 0 0 999 V2000 1.4736 -1.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -1.4180 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0447 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 2.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 1.4695 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0988 1.0570 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3843 2.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -2.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 -2.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 2 11 1 12 -1 M END > DB03867 > Meta-Nitro-Tyrosine > 2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid $$$$ SDF file of DB03868 3-Dehydroquinic Acid 13 13 0 0 0 0 999 V2000 -0.2907 -1.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -0.9278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4238 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 0.3097 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9845 0.9149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 -0.5153 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7196 -0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 1.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 -0.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB03868 > 3-Dehydroquinic Acid > C7H10O6 > 190.1507 > 190.0477 > (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid > InChI=1/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1/f/h11H > C1C(C(C(=O)CC1(C(=O)O)O)O)O > C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O $$$$ SDF file of DB03869 5'-O-(N-(L-Seryl)-Sulfamoyl)Adenosine 29 31 0 0 0 0 999 V2000 3.9558 -2.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 -2.7365 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1159 -3.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 -4.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -2.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6209 -1.4311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -0.9462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -1.6136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 -0.4613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 -0.3119 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1350 0.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 0.7680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4046 0.1006 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2296 0.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 -0.5668 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1746 -1.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 1.5527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 2.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 2.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 3.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 3.8701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 2.6326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 20 29 4 0 0 0 0 23 29 4 0 0 0 0 M END > DB03869 > 5'-O-(N-(L-Seryl)-Sulfamoyl)Adenosine > C13H19N7O8S > 433.3971 > 433.1016 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-hydroxypropanoyl]sulfamate > InChI=1/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1/f/h19H,15H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CO)N)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O $$$$ SDF file of DB03870 Ara-Alpha(1,3)-Xyl 19 20 0 0 0 0 999 V2000 -1.1490 -2.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 -1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 -0.7995 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6615 -0.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 0.2804 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0060 0.7653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7596 0.4298 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8459 -0.3907 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1784 -0.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 -0.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -0.2414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 0.5791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8482 1.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 0.9147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3408 1.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 0.5353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7010 1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -0.1321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7560 -0.1321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB03870 > Ara-Alpha(1,3)-Xyl > C10H18O9 > 282.2445 > 282.0951 > (2R,3R,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyoxane-2,3,5-triol > InChI=1/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10+/m1/s1 > C1C(C(C(C(O1)O)O)OC2C(C(C(O2)CO)O)O)O > C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)O $$$$ SDF file of DB03871 Lambda-Bis(2,2'-Bipyridine)Imidazole Ruthenium (Ii) 30 36 0 0 0 0 999 V2000 -2.4200 -1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 -0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -0.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -0.5108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -1.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 -1.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -2.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -2.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -0.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -0.1995 0.0000 Ru 0 2 0 0 0 0 0 0 0 0 0 0 0.2245 0.5796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 1.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 0.0745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 0.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 0.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 1.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 1.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 2.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 1.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 0.5061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 13 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 13 30 1 0 0 0 0 25 30 4 0 0 0 0 M CHG 1 13 2 M END > DB03871 > Lambda-Bis(2,2'-Bipyridine)Imidazole Ruthenium (Ii) > C23H20N6Ru+2 > 481.5151 > 482.0793 > 2H-imidazole; 2-pyridin-2-ylpyridine; ruthenium(+2) cation > InChI=1/2C10H8N2.C3H4N2.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-5-3-4-1;/h2*1-8H;1-2H,3H2;/q;;;+2 > C1N=CC=N1.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Ru+2] > C1N=CC=N1.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Ru+2] $$$$ SDF file of DB03872 2,3-Dideoxyfucose 9 9 0 0 0 0 999 V2000 -0.0000 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > DB03872 > 2,3-Dideoxyfucose > C6H12O3 > 132.1577 > 132.0786 > (2R,5S,6R)-6-methyloxane-2,5-diol > InChI=1/C6H12O3/c1-4-5(7)2-3-6(8)9-4/h4-8H,2-3H2,1H3/t4-,5+,6-/m1/s1 > CC1C(CCC(O1)O)O > C[C@@H]1[C@H](CC[C@@H](O1)O)O $$$$ SDF file of DB03873 N-(5,5,8,8-Tetramethyl-5,8-Dihydro-Naphthalen-2-Yl)-Terephthalamic Acid 26 28 0 0 0 0 999 V2000 2.4971 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 -2.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.3173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 1.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 2.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 11 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 2 26 1 0 0 0 0 9 26 4 0 0 0 0 M END > DB03873 > N-(5,5,8,8-Tetramethyl-5,8-Dihydro-Naphthalen-2-Yl)-Terephthalamic Acid > C22H23NO3 > 349.4229 > 349.1678 > 4-[(5,5,8,8-tetramethylnaphthalen-2-yl)carbamoyl]benzoic acid > InChI=1/C22H23NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-13H,1-4H3,(H,23,24)(H,25,26)/f/h23,25H > CC1(C=CC(C2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)(C)C)C > CC1(C=CC(C2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)(C)C)C $$$$ SDF file of DB03874 (4e,8e,12z,16z)-N,N,4,8,13,17,21-Heptamethyldocosa-4,8,12,16,20-Pentaen-1-Amine 30 29 0 0 0 0 999 V2000 -7.4737 -1.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4944 -0.3944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2190 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7905 0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0659 -0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3620 0.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 -0.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6167 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -0.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 -0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7597 -1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0765 -0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7804 0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 0.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 0.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 -0.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4944 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4737 1.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2190 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > DB03874 > (4e,8e,12z,16z)-N,N,4,8,13,17,21-Heptamethyldocosa-4,8,12,16,20-Pentaen-1-Amine > C29H51N > 413.7219 > 413.4022 > (4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine > InChI=1/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16+,27-17+,28-21+,29-22+ > CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCCN(C)C)C)C)C > CC(=CCC/C(=C/CC/C(=C/CC\C=C(/C)\CC\C=C(/C)\CCCN(C)C)/C)/C)C $$$$ SDF file of DB03875 Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (Ii) 59 70 0 0 0 0 999 V2000 5.5552 0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3428 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 1.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 2.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 2.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 2.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 2.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5828 2.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7006 1.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1934 3.0276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0232 2.8783 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.8412 3.3062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.5625 2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6426 2.1301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.5882 1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9690 2.0123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.6116 2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2862 1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0201 2.0859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.8707 1.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 -0.2098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 -1.0088 0.0000 Ru 0 2 0 0 0 0 0 0 0 0 0 0 1.7424 -1.5231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 -1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 -1.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 -2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -2.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 -2.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -3.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 -2.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0399 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 -1.5902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 -1.0476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 -0.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -0.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 -1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 -2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -2.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 -3.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 -3.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7266 -2.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7489 -1.8006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3428 -0.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 -1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8123 -0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 7 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 32 44 1 0 0 0 0 39 44 1 0 0 0 0 32 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 45 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 32 56 1 0 0 0 0 51 56 1 0 0 0 0 32 57 1 0 0 0 0 4 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 2 59 1 0 0 0 0 M CHG 1 32 2 M END > DB03875 > Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (Ii) > C50H57N7ORu+2 > 873.1039 > 873.3668 > N-(2-adamantyl)-9-[2-(4-methylpyridin-2-yl)pyridin-4-yl]nonanamide; 2-pyridin-2-ylpyridine; ruthenium(+2) cation > InChI=1/C30H41N3O.2C10H8N2.Ru/c1-21-10-12-31-27(14-21)28-20-22(11-13-32-28)8-6-4-2-3-5-7-9-29(34)33-30-25-16-23-15-24(18-25)19-26(30)17-23;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-14,20,23-26,30H,2-9,15-19H2,1H3,(H,33,34);2*1-8H;/q;;;+2/f/h33H;;; > CC1=CC(=NC=C1)C2=NC=CC(=C2)CCCCCCCCC(=O)NC3C4CC5CC(C4)CC3C5.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Ru+2] > CC1=CC(=NC=C1)C2=NC=CC(=C2)CCCCCCCCC(=O)NC3C4CC5CC(C4)CC3C5.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Ru+2] $$$$ SDF file of DB03876 Thieno[2,3-B]Pyridine-2-Carboxamidine 12 13 0 0 0 0 999 V2000 2.0353 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 0.7145 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7978 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 0.6674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 M CHG 1 3 1 M END > DB03876 > Thieno[2,3-B]Pyridine-2-Carboxamidine > C8H7N3S > 177.2263 > 177.0361 > thieno[5,4-b]pyridine-2-carboximidamide > InChI=1/C8H7N3S/c9-7(10)6-4-5-2-1-3-11-8(5)12-6/h1-4H,(H3,9,10)/f/h9H,10H2/b9-7- > C1=CC2=C(N=C1)SC(=C2)C(=N)N > C1=CC2=C(N=C1)SC(=C2)C(=N)N $$$$ SDF file of DB03877 AL4623 22 23 0 0 0 0 999 V2000 0.9695 -2.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 -2.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 -1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 -0.7842 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9695 -0.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 0.4533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 0.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 0.8658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 1.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 1.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 0.7083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7289 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -0.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 -0.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 0.0408 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 -0.7842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 0.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3789 0.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 4 18 1 0 0 0 0 14 18 4 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 M END > DB03877 > AL4623 > C11H19N3O5S3 > 369.4807 > 369.0487 > (4R)-4-ethylamino-2-(2-methoxyethyl)-1,1-dioxo-3,4-dihydrothieno[4,5-e]thiazine-6-sulfonamide > InChI=1/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m0/s1/f/h12H2 > CCNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCOC > CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCOC $$$$ SDF file of DB03878 N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide 29 32 0 0 0 0 999 V2000 1.4536 -2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 -0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 1.0384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 1.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 2.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 2.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 3.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 3.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 3.5134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 2.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 -0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -1.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -0.1991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -1.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2622 -1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2622 -2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 -2.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -2.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 5 15 4 0 0 0 0 15 16 4 0 0 0 0 2 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 22 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 M END > DB03878 > N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide > C22H18N6O > 382.4179 > 382.1542 > N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]pyridine-3-carboxamide > InChI=1/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)/f/h26,28H > CC1=C(C=C(C=C1)NC(=O)C2=CN=CC=C2)NC3=NC=CC(=N3)C4=CN=CC=C4 > CC1=C(C=C(C=C1)NC(=O)C2=CN=CC=C2)NC3=NC=CC(=N3)C4=CN=CC=C4 $$$$ SDF file of DB03879 Alpha-L-Methyl-Fucose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB03879 > Alpha-L-Methyl-Fucose > C7H14O5 > 178.1831 > 178.0841 > (2R,3S,4R,5S,6S)-2-methoxy-6-methyloxane-3,4,5-triol > InChI=1/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1 > CC1C(C(C(C(O1)OC)O)O)O > C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O $$$$ SDF file of DB03880 Batimastat 32 33 0 0 0 0 999 V2000 -1.4597 -2.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 -2.5869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -1.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 -1.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -1.6308 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9612 -2.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -3.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3556 -3.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1964 -4.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 -4.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -3.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -0.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 -0.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 0.5516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1740 0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 1.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 1.1647 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0699 1.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4821 2.5624 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 3.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 3.6020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 4.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 0.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 1.6062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 1.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 24 28 4 0 0 0 0 21 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > DB03880 > Batimastat > C23H31N3O4S2 > 477.6399 > 477.1756 > (2S,3R)-N-hydroxy-N'-[(2S)-1-methylamino-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide > InChI=1/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1/f/h24-26H > CC(C)CC(C(CSC1=CC=CS1)C(=O)NO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC > CC(C)C[C@H]([C@H](CSC1=CC=CS1)C(=O)NO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC $$$$ SDF file of DB03881 (1s)-1-(0-Deazahypoxanthin-9-Yl)-1,4-Dideoxy-1,4-Imino-5-Methylthio-D-Ribitol, Mt-Immucillin-H, Mt-Immh 20 22 0 0 0 0 999 V2000 3.1986 -1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 -1.5062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -1.3568 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1100 -0.5318 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3254 -0.2769 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1595 -0.9443 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9845 -0.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -1.6118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0704 -2.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 1.8426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 1.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 2.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 1.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 0.3502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 4 0 0 0 0 14 20 4 0 0 0 0 M CHG 1 5 1 M END > DB03881 > (1s)-1-(0-Deazahypoxanthin-9-Yl)-1,4-Dideoxy-1,4-Imino-5-Methylthio-D-Ribitol, Mt-Immucillin-H, Mt-Immh > C12H17N4O3S+ > 297.3534 > 297.1021 > 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-1-ium-2-yl]-1,5-dihydropyrrolo[2,3-e]pyrimidin-4-one > InChI=1/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/p+1/t6-,8+,10-,11+/m1/s1/fC12H17N4O3S/h14,16H/q+1 > CSCC1C(C(C([NH2+]1)C2=CNC3=C2NC=NC3=O)O)O > CSC[C@@H]1[C@H]([C@H]([C@@H]([NH2+]1)C2=CNC3=C2NC=NC3=O)O)O $$$$ SDF file of DB03882 5-Alpha-Androstane-3-Beta,17beta-Diol 21 24 0 0 0 0 999 V2000 1.1883 1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.9131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5326 1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5326 -0.3244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5326 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -1.1494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6108 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -1.1494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0398 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -0.3244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8964 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0317 -0.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 1.1680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2866 1.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB03882 > 5-Alpha-Androstane-3-Beta,17beta-Diol > C19H32O2 > 292.4562 > 292.2402 > (3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol > InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 > CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O > C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O $$$$ SDF file of DB03883 Carboxyethyllumazine 27 28 0 0 0 0 999 V2000 -1.8788 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -2.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8788 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 -2.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2646 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 -1.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1643 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END > DB03883 > Carboxyethyllumazine > C14H18N4O9 > 386.3141 > 386.1074 > 3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propanoic acid > InChI=1/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/t6-,7+,10-/m0/s1/f/h16-17,22H > C(CC(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O > C(CC(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O $$$$ SDF file of DB03884 3-Phenylpyruvic Acid 12 12 0 0 0 0 999 V2000 -0.3572 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 M END > DB03884 > 3-Phenylpyruvic Acid > C9H8O3 > 164.158 > 164.0473 > 2-oxo-3-phenylpropanoic acid > InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/f/h11H > C1=CC=C(C=C1)CC(=O)C(=O)O > C1=CC=C(C=C1)CC(=O)C(=O)O $$$$ SDF file of DB03885 1-Menaphthyl Glutathione Conjugate 31 32 0 0 0 0 999 V2000 0.7836 -4.4177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -4.0052 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4981 -3.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -2.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -1.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -1.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 -1.5302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 -0.7052 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6453 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 0.5323 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 3.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 3.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 3.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 3.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 3.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -0.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 0.5323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 2.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 2.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -4.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 -4.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -5.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 12 21 4 0 0 0 0 16 21 4 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END > DB03885 > 1-Menaphthyl Glutathione Conjugate > 2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-[(naphthalen-1-ylmethyl)sulfanyl]ethyl}carbamoyl)butanoic acid $$$$ SDF file of DB03886 Biopterin 17 18 0 0 0 0 999 V2000 2.2275 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -0.1699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9419 -0.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -0.5824 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5130 -1.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 1.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 1.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 1.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 -0.1699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -1.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 9 16 4 0 0 0 0 16 17 4 0 0 0 0 6 17 4 0 0 0 0 M END > DB03886 > Biopterin > C9H11N5O3 > 237.2153 > 237.0862 > 2-amino-6-(1,2-dihydroxypropyl)-1H-pteridin-4-one > InChI=1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/f/h13H,10H2 > CC(C(C1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O > CC(C(C1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O $$$$ SDF file of DB03887 Alpha-Adenosine Monophosphate 23 25 0 0 0 0 999 V2000 1.8749 -0.0506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 1.1869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 2.4244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 2.2669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 1.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 0.9320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 0.1474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6638 -0.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 -0.9326 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3312 -1.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 -1.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 -1.5669 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 -2.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 -0.8994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4198 -2.0518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -1.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3758 -1.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 -0.5201 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4308 -0.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 1.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 10 21 1 0 0 0 0 21 22 1 0 0 0 0 9 23 4 0 0 0 0 2 23 4 0 0 0 0 6 23 4 0 0 0 0 M END > DB03887 > Alpha-Adenosine Monophosphate > C10H14N5O7P > 347.2212 > 347.0631 > [(2R,3S,4R,5S)-5-(6-aminopurin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10+/m1/s1/f/h18-19H,11H2 > C1=NC2=C(C(=N1)N)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O > C1=NC2=C(C(=N1)N)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB03888 Allyl-{6-[3-(4-Bromo-Phenyl)-1-Methyl-1h-Indazol-6-Yl]Oxy}Hexyl)-N-Methylamine 29 31 0 0 0 0 999 V2000 -5.0463 0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 -0.7288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 -1.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -1.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 -1.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -1.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -1.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 -0.9838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -0.3163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1999 2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 3.4896 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7607 -1.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4752 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1897 -1.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 14 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 20 26 4 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > DB03888 > Allyl-{6-[3-(4-Bromo-Phenyl)-1-Methyl-1h-Indazol-6-Yl]Oxy}Hexyl)-N-Methylamine > C24H31BrN3O+ > 457.4264 > 456.1651 > 6-[[3-(4-bromophenyl)-1-methyl-3H-indazol-1-ium-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine > InChI=1/C24H31BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18,24H,1,5-8,15-17H2,2-3H3/q+1 > C[N+]1=NC(C2=C1C=C(C=C2)OCCCCCCN(C)CC=C)C3=CC=C(C=C3)Br > C[N+]1=NC(C2=C1C=C(C=C2)OCCCCCCN(C)CC=C)C3=CC=C(C=C3)Br $$$$ SDF file of DB03889 S-(N-Hydroxy-N-Bromophenylcarbamoyl)Glutathione 31 31 0 0 0 0 999 V2000 3.1114 -2.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -3.0605 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6825 -2.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 -1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 -1.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -0.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 -0.1730 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2535 0.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 1.0645 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 1.8895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2535 2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 2.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 1.8895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 3.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 4.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 4.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 5.6020 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 4.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 3.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 -0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -0.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 -1.4105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -2.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 -3.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 -3.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 -4.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -4.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END > DB03889 > S-(N-Hydroxy-N-Bromophenylcarbamoyl)Glutathione > C17H23BrN4O8S > 523.3555 > 522.042 > (2S)-2-amino-5-[[(2R)-3-[[(4-bromophenyl)-hydroxyamino]-hydroxymethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C17H23BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-,17?/m0/s1/f/h20-21,24,27H > C1=CC(=CC=C1N(C(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)Br > C1=CC(=CC=C1N(C(O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)Br $$$$ SDF file of DB03890 N-[2-(1-Formyl-2-Methyl-Propyl)-1-(4-Piperidin-1-Yl-but-2-Enoyl)-Pyrrolidin-3-Yl]-Methanesulfonamide 27 28 0 0 0 0 999 V2000 2.1040 -1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 -1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 -2.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -1.2897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0619 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 -2.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.5050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7846 -0.2501 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7846 0.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 0.1624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 0.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 -0.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 1.5913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0225 2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0225 0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -0.7350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 -0.3995 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 -1.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 -0.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 8 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 2 0 0 0 0 M END > DB03890 > N-[2-(1-Formyl-2-Methyl-Propyl)-1-(4-Piperidin-1-Yl-but-2-Enoyl)-Pyrrolidin-3-Yl]-Methanesulfonamide > C19H33N3O4S > 399.548 > 399.2192 > N-[(2S,3R)-2-[(2S)-3-methyl-1-oxobutan-2-yl]-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]methanesulfonamide > InChI=1/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1 > CC(C)C(C=O)C1C(CCN1C(=O)C=CCN2CCCCC2)NS(=O)(=O)C > CC(C)[C@H](C=O)[C@H]1[C@@H](CCN1C(=O)\C=C\CN2CCCCC2)NS(=O)(=O)C $$$$ SDF file of DB03891 1,5-Bis(N-Benzyloxycarbonyl-L-Leucinyl)Carbohydrazide 42 43 0 0 0 0 999 V2000 -2.9207 3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6351 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 2.4161 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4917 3.2411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 3.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 4.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 4.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 5.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 6.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 6.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 7.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6351 6.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6351 6.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 2.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 0.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -0.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -1.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 -1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 -2.5339 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6517 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 -4.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 -4.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 -2.9464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 -3.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 -4.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 -5.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 -5.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 -6.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 -6.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 -6.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 -5.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 -5.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 37 42 4 0 0 0 0 M END > DB03891 > 1,5-Bis(N-Benzyloxycarbonyl-L-Leucinyl)Carbohydrazide > C29H40N6O7 > 584.6639 > 584.2958 > phenylmethyl N-[(2S)-4-methyl-1-[2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]-1-oxopentan-2-yl]carbamate > InChI=1/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1/f/h30-35H > CC(C)CC(C(=O)NNC(=O)NNC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 > CC(C)C[C@@H](C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2 $$$$ SDF file of DB03892 5-N-Allyl-Arginine 15 14 0 0 0 0 999 V2000 -2.2457 -0.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -0.1598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4673 0.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 -0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6515 -0.3096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 0.8888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 -0.3845 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8136 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 -0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 -0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 1.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 -0.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 1 9 1 M END > DB03892 > 5-N-Allyl-Arginine > C9H19N4O2+ > 215.2728 > 215.1508 > [amino-[[(4S)-4-amino-5-hydroxy-5-oxopentyl]amino]methylidene]-prop-2-enylazanium > InChI=1/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1/fC9H19N4O2/h12-14H,11H2/q+1 > C=CC[NH+]=C(N)NCCCC(C(=O)O)N > C=CC[NH+]=C(N)NCCC[C@@H](C(=O)O)N $$$$ SDF file of DB03893 Thionicotinamide-Adenine-Dinucleotide 44 48 0 0 0 0 999 V2000 6.4095 -0.2018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4095 1.2272 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -0.2018 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7595 -0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.9163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7016 -1.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -1.8095 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7764 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 -1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.9957 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.6908 -2.7493 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0197 -1.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -2.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -1.8463 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.5508 -2.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -1.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 -0.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -0.0560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3145 0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 1.0240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5841 0.3565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4091 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -0.3109 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3541 -1.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 1.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 2.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 3.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 2.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 3.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 4.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 2.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 1.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 -2.2220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3307 -3.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -1.6699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6646 -1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 35 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 31 40 4 0 0 0 0 34 40 4 0 0 0 0 12 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 10 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 2 8 1 16 -1 M END > DB03893 > Thionicotinamide-Adenine-Dinucleotide > C21H27N7O13P2S > 679.4907 > 679.0863 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate > InChI=1/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h35H,22-23H2 > C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=S)N > C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=S)N $$$$ SDF file of DB03894 N-Propargyl-1(S)-Aminoindan 13 14 0 0 0 0 999 V2000 1.9029 -2.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 -0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 -0.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8160 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8825 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8825 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 5 13 1 0 0 0 0 8 13 4 0 0 0 0 M END > DB03894 > N-Propargyl-1(S)-Aminoindan > C12H13N > 171.2383 > 171.1048 > (1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine > InChI=1/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m0/s1 > C#CCNC1CCC2=CC=CC=C12 > C#CCN[C@H]1CCC2=CC=CC=C12 $$$$ SDF file of DB03895 Malachite Green 25 27 0 0 0 0 999 V2000 -1.0860 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -3.0855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -2.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 -1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 -1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8005 1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5149 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5149 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8005 0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 1.8645 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4864 2.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 10 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 20 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M CHG 1 23 1 M END > DB03895 > Malachite Green > C23H25N2+ > 329.458 > 329.2018 > [4-[(4-dimethylaminophenyl)-phenylmethylidene]-1-cyclohexa-2,5-dienylidene]-dimethylazanium > InChI=1/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 > CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 > CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 $$$$ SDF file of DB03896 Triphospate 13 12 0 0 0 0 999 V2000 1.6500 0.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.1649 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 0.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5496 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.1649 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -0.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 0.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 M END > DB03896 > Triphospate > H5O10P3 > 257.955 > 257.9096 > diphosphono hydrogen phosphate > InChI=1/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5,7H > OP(=O)(O)OP(=O)(O)OP(=O)(O)O > OP(=O)(O)OP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB03897 Hydroxyphenyl Propionic Acid 12 12 0 0 0 0 999 V2000 -0.2382 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 M END > DB03897 > Hydroxyphenyl Propionic Acid > C9H10O3 > 166.1739 > 166.063 > 3-(4-hydroxyphenyl)propanoic acid > InChI=1/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/f/h11H > C1=CC(=CC=C1CCC(=O)O)O > C1=CC(=CC=C1CCC(=O)O)O $$$$ SDF file of DB03898 3-Chloro-4-Hydroxyphenylglycine 21 21 0 1 0 0 0 0 0999 V2000 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 13 2 0 0 0 0 6 5 1 6 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 M END > DB03898 > 3-Chloro-4-Hydroxyphenylglycine > C8H8ClNO3 > 201.607 > 201.0193 > (2S)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetic acid > InChI=1/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/t7-/m0/s1/f/h12H > C1=CC(=C(C=C1C(C(=O)O)N)Cl)O > C1=CC(=C(C=C1[C@@H](C(=O)O)N)Cl)O $$$$ SDF file of DB03899 9-Butyl-8-(4-Methoxybenzyl)-9h-Purin-6-Amine 23 25 0 0 0 0 999 V2000 -1.0367 -3.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 -3.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 -2.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -1.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 -0.9331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 -0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 0.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 0.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 1.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 1.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 2.5923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 2.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 1.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 0.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 0.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 1.3844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 0.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 -0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 -1.0906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 -0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 4 0 0 0 0 14 15 4 0 0 0 0 8 15 4 0 0 0 0 6 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 5 23 4 0 0 0 0 17 23 4 0 0 0 0 M END > DB03899 > 9-Butyl-8-(4-Methoxybenzyl)-9h-Purin-6-Amine > C17H21N5O > 311.3815 > 311.1746 > 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine > InChI=1/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)/f/h18H2 > CCCCN1C(=NC2=C1N=CN=C2N)CC3=CC=C(C=C3)OC > CCCCN1C(=NC2=C1N=CN=C2N)CC3=CC=C(C=C3)OC $$$$ SDF file of DB03900 2-Methyl-2-Propanol 5 4 0 0 0 0 999 V2000 0.5834 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > DB03900 > 2-Methyl-2-Propanol > C4H10O > 74.1216 > 74.0732 > 2-methylpropan-2-ol > InChI=1/C4H10O/c1-4(2,3)5/h5H,1-3H3 > CC(C)(C)O > CC(C)(C)O $$$$ SDF file of DB03901 5-Oxo-Pyrrolidine-2-Carbaldehyde 8 8 0 0 0 0 999 V2000 -1.8130 -0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1789 0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 0.1247 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1805 -0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 -0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9291 0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 0.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 0.5834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 M END > DB03901 > 5-Oxo-Pyrrolidine-2-Carbaldehyde > 5-oxopyrrolidine-2-carbaldehyde $$$$ SDF file of DB03902 Oxalic Acid 6 5 0 0 0 0 999 V2000 0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB03902 > Oxalic Acid > C2H2O4 > 90.0349 > 89.9953 > oxalic acid > InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/f/h3,5H > C(=O)(C(=O)O)O > C(=O)(C(=O)O)O $$$$ SDF file of DB03903 Tmr 36 40 0 0 0 0 999 V2000 2.9012 -3.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 -2.2624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6809 -1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 -1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 -1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 -1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 -2.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -1.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -2.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 -1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5885 -2.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 -2.0755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 -2.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 -1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 1.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 0.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 1.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 2.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 3.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 2.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 4.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 4.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 3.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 3.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 4 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 35 36 2 0 0 0 0 M END > DB03903 > Tmr > C28H25N3O5 > 483.5152 > 483.1794 > 2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid > InChI=1/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)/f/h34H > CN(C)C1=CCC2=C(C3=C(C=C(C=C3)N(C)C)OC2=C1)C4=C(C=C(C=C4)N5C(=O)C=CC5=O)C(=O)O > CN(C)C1=CCC2=C(C3=C(C=C(C=C3)N(C)C)OC2=C1)C4=C(C=C(C=C4)N5C(=O)C=CC5=O)C(=O)O $$$$ SDF file of DB03904 Urea 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > DB03904 > Urea > CH4N2O > 60.0553 > 60.0324 > urea > InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2 > C(=O)(N)N > C(=O)(N)N $$$$ SDF file of DB03905 Succinamide-Coa 55 57 0 0 0 0 999 V2000 3.1630 -0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 -0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -0.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 0.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 1.2052 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.0891 1.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 1.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3549 2.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 2.5106 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.1723 3.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 1.8432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 2.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2663 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 3.1449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5989 3.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 4.2248 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6707 3.5574 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4957 3.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 2.8900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4407 2.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 1.9338 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 1.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 2.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 1.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 5.0095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 5.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 6.3443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 6.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 6.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 7.3269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6543 6.0894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6543 5.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 4.8519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 5.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 -1.5918 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9237 -2.0767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -1.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 -2.7478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -3.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 -4.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -3.7545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 -5.0599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -5.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -6.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 -6.5515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -7.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 -7.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 -7.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 -8.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 -8.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 -8.3787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -9.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 M END > DB03905 > Succinamide-Coa > C25H41N8O19P3 > 850.5565 > 850.1701 > 4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylamino]-4-oxobutanoic acid > InChI=1/C25H41N8O19P3/c1-25(2,20(39)23(40)29-6-5-15(35)28-8-7-27-14(34)3-4-16(36)37)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(38)24(50-13)33-12-32-17-21(26)30-11-31-22(17)33/h11-13,18-20,24,38-39H,3-10H2,1-2H3,(H,27,34)(H,28,35)(H,29,40)(H,36,37)(H,44,45)(H,46,47)(H2,26,30,31)(H2,41,42,43)/t13-,18-,19-,20+,24-/m1/s1/f/h27-29,36,41-42,44,46H,26H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)CCC(=O)O)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)CCC(=O)O)O $$$$ SDF file of DB03906 2-Phenylheme 49 57 0 0 0 0 999 V2000 2.6535 -0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3192 0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 1.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 2.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 3.5319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 0.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 -0.4172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 -0.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 -1.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -1.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 -2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -3.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 -2.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3763 -1.2584 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1656 -1.1013 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 -0.8791 -1.8323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 -1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -0.3659 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8406 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1371 0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 1.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 1.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 2.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 3.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 3.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5249 2.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 0.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9995 0.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3787 2.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 3.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 3.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 4.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 -3.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 -3.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 -4.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -2.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 -2.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 -3.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 9 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 25 33 1 0 0 0 0 33 34 2 0 0 0 0 23 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 21 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 42 45 1 0 0 0 0 20 45 1 0 0 0 0 45 46 2 0 0 0 0 17 46 1 0 0 0 0 41 47 1 0 0 0 0 14 48 1 0 0 0 0 48 49 2 0 0 0 0 M CHG 2 18 1 24 1 M END > DB03906 > 2-Phenylheme > C36H32N4O2 > 552.6649 > 552.2525 > 10,14-bis(2-carboxyethyl)-5,20-diethenyl-4,9,15,19-tetramethyl-12-phenyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) > InChI=1/C36H32N4O2/c1-6-25-20(3)29-17-24-13-15-28(37-24)35(23-11-9-8-10-12-23)36-27(14-16-34(41)42)22(5)31(40-36)19-33-26(7-2)21(4)30(39-33)18-32(25)38-29/h6-13,15,17-19,37-38H,1-2,14,16H2,3-5H3,(H,41,42)/b24-17-,29-17-,30-18-,31-19-,32-18-,33-19-,35-28-,36-35-/f/h41H > CC1=C(C2=NC1=CC3=NC(=CC4=C(C(=C(N4)C=C5C=CC(=C2C6=CC=CC=C6)N5)C)C=C)C(=C3C=C)C)CCC(=O)O > CC1=C(C2=NC1=CC3=NC(=CC4=C(C(=C(N4)C=C5C=CC(=C2C6=CC=CC=C6)N5)C)C=C)C(=C3C=C)C)CCC(=O)O $$$$ SDF file of DB03907 N-{3-[5-(6-Amino-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydro-Furan-2-Yl]-Allyl}-2,3-Dihydroxy-5-Nitro-Benzamide 34 37 0 0 0 0 999 V2000 -0.1496 -4.7061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 -3.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 -3.4686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 -2.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 -2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -2.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 -2.3887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 -3.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 -3.7236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -3.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 -1.6041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4187 -0.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 -0.2692 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6487 0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 0.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 1.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2202 1.6431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 2.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 3.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 2.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 2.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 3.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 4.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 3.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 3.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 1.5446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0001 1.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 0.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 -0.5241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3557 -0.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 -1.3491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3557 -1.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 20 26 4 0 0 0 0 26 27 1 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 13 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 11 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > DB03907 > N-{3-[5-(6-Amino-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydro-Furan-2-Yl]-Allyl}-2,3-Dihydroxy-5-Nitro-Benzamide > C19H19N7O8 > 473.3963 > 473.1295 > N-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitrobenzamide > InChI=1/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1/f/h21H,20H2 > C1=C(C=C(C(=C1O)O)C(=O)NCC=CC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O)[N+](=O)[O-] > C1=C(C=C(C(=C1O)O)C(=O)NC\C=C\[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O)[N+](=O)[O-] $$$$ SDF file of DB03908 Inhibitor Bea322 46 47 0 0 0 0 999 V2000 -3.9296 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.0312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5006 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5006 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3572 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0717 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2151 1.0312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5006 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 22 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 5 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > DB03908 > Inhibitor Bea322 > C34H50N4O8 > 642.7828 > 642.3629 > (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S,3S)-3-methyl-1-methylamino-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide > InChI=1/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21-,22-,25-,26-,27+,28+,29+,30+/m0/s1/f/h35-38H > CCC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC(C(C)CC)C(=O)NC)OCC1=CC=CC=C1)O)O)OCC2=CC=CC=C2 > CC[C@H](C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC)OCC1=CC=CC=C1)O)O)OCC2=CC=CC=C2 $$$$ SDF file of DB03909 Adenosine-5'-[Beta, Gamma-Methylene]Triphosphate 31 33 0 0 0 0 999 V2000 0.4239 -4.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -3.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -3.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -1.7898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -1.9474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -2.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -3.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -1.1628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8452 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 0.1721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0752 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 1.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 1.9129 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7979 2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 1.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 2.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 2.8690 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8771 3.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 3.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 2.4275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 2.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 1.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 1.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.0828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7822 0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.9078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7822 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB03909 > Adenosine-5'-[Beta, Gamma-Methylene]Triphosphate > C11H18N5O12P3 > 505.2082 > 505.0165 > [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid > InChI=1/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1/f/h19-20,22,24H,12H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O $$$$ SDF file of DB03910 S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea 18 18 0 0 0 0 999 V2000 2.4213 -2.7271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -3.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -2.7271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 -1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 2.2229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 3.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 3.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 3.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 18 4 0 0 0 0 7 18 4 0 0 0 0 M END > DB03910 > S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea > C12H18N4S2 > 282.4281 > 282.0973 > 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethylsulfanylmethanimidamide > InChI=1/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)/f/h13,15H,14,16H2/b13-11+,15-12+ > C1=CC(=CC(=C1)CCSC(=N)N)CCSC(=N)N > C1=CC(=CC(=C1)CCSC(=N)N)CCSC(=N)N $$$$ SDF file of DB03911 L-Xylose (Cyclic Form) 10 10 0 0 0 0 999 V2000 0.2858 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0003 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2858 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1432 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1432 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB03911 > L-Xylose (Cyclic Form) > C5H10O5 > 150.1299 > 150.0528 > (2S,3S,4R,5S)-oxane-2,3,4,5-tetrol > InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m0/s1 > C1C(C(C(C(O1)O)O)O)O > C1[C@@H]([C@H]([C@@H]([C@H](O1)O)O)O)O $$$$ SDF file of DB03912 4'-Phosphopantetheine 22 21 0 0 0 0 999 V2000 -2.6936 0.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0422 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1896 -1.0590 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 -0.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -1.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 -1.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 1.2604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8064 2.0407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5324 0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -0.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 0.7965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 0.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 0.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 -1.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 -0.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 -0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -0.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 -1.2173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > DB03912 > 4'-Phosphopantetheine > C11H23N2O7PS > 358.3483 > 358.0964 > [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate > InChI=1/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/f/h12-13,17-18H > CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O > CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O $$$$ SDF file of DB03913 Coenzyme F420 53 55 0 0 0 0 999 V2000 -0.5662 0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 1.2686 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9951 0.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 0.0311 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.8201 0.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 0.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 -0.7939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -2.0314 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9951 -2.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 -2.4439 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1483 -2.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 -3.2689 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2807 -3.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -3.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -4.5064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 -4.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -4.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 -4.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7096 -4.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 -5.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -6.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 -5.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -6.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 -5.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 -6.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 -6.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -5.7439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -4.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 -4.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 -4.5064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 -4.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 2.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 2.5061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 3.3311 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1483 3.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 4.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 4.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 4.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 5.8061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 6.2186 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5772 7.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 7.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 8.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 8.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 8.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 5.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 4.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 6.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 3.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 3.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 4.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 17 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 16 32 1 0 0 0 0 25 32 1 0 0 0 0 2 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 42 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 36 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 M END > DB03913 > Coenzyme F420 > C29H36N5O18P > 773.5926 > 773.1793 > (2S)-2-[[(4S)-5-hydroxy-4-[[(2S)-2-[hydroxy-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid > InChI=1/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1/f/h30-33,39,44,46,49H > CC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O > C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O $$$$ SDF file of DB03914 [2-(1-Amino-2-Hydroxy-Propyl)-4-(1h-Indol-3-Ylmethylene)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde 24 26 0 0 0 0 999 V2000 1.4556 1.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 0.8066 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8767 1.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -0.0139 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7042 -0.4988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 -0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 0.0631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 1.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 1.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 1.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 1.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -1.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 -1.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 -1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 -2.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 -3.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 10 18 4 0 0 0 0 13 18 4 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > DB03914 > [2-(1-Amino-2-Hydroxy-Propyl)-4-(1h-Indol-3-Ylmethylene)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde > 2-[(4Z)-2-(1-amino-2-hydroxypropyl)-4-(1H-indol-3-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde $$$$ SDF file of DB03915 2-Amino-3-Ketobutyric Acid 8 7 0 0 0 0 999 V2000 0.7145 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB03915 > 2-Amino-3-Ketobutyric Acid > C4H7NO3 > 117.1033 > 117.0426 > (2S)-2-amino-3-oxobutanoic acid > InChI=1/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1/f/h7H > CC(=O)C(C(=O)O)N > CC(=O)[C@@H](C(=O)O)N $$$$ SDF file of DB03916 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine 30 33 0 0 0 0 999 V2000 -0.1429 -5.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -4.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -3.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -3.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.8150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -1.8150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 -0.5775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 3.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 3.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 3.1350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 3.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 4.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 4.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -3.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 -3.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -4.2900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 19 27 1 0 0 0 0 5 28 4 0 0 0 0 28 29 4 0 0 0 0 2 29 4 0 0 0 0 29 30 1 0 0 0 0 M END > DB03916 > 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine > C22H26ClN7 > 423.9417 > 423.1938 > 4-[2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine > InChI=1/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)/f/h27H > CC1=C(C=C(C=C1)NC2=NC=CC(=N2)C3=CC(=NC=C3)N4CCN(CC4)CCN)Cl > CC1=C(C=C(C=C1)NC2=NC=CC(=N2)C3=CC(=NC=C3)N4CCN(CC4)CCN)Cl $$$$ SDF file of DB03917 N-Ethyl Retinamide 24 24 0 0 0 0 999 V2000 -3.0094 -5.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 -4.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 -3.7656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5804 -3.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5804 -2.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 -2.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 -0.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 -0.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 -0.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 1.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 2.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 3.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 4.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 3.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 2.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 2.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > DB03917 > N-Ethyl Retinamide > C22H33NO > 327.5035 > 327.2562 > (2E,4E,6E,8E)-N-ethyl-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide > InChI=1/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/b11-8+,14-13+,17-10+,18-16+/f/h23H > CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C > CCNC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C $$$$ SDF file of DB03918 6s-5,6,7,8-Tetrahydrobiopterin 17 18 0 0 0 0 999 V2000 2.2275 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -0.1699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9419 -0.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -0.5824 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5130 -1.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -0.1699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7985 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 1.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -1.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 -0.1699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 1.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 1.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 9 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > DB03918 > 6s-5,6,7,8-Tetrahydrobiopterin > C9H15N5O3 > 241.2471 > 241.1175 > (6R)-2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one > InChI=1/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4-,6-/m1/s1/f/h11,13H,10H2 > CC(C(C1CNC2=C(N1)C(=O)N=C(N2)N)O)O > C[C@H]([C@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)O)O $$$$ SDF file of DB03919 Ethyl-Carbamic Acid Methyl Ester 7 6 0 0 0 0 999 V2000 1.8656 0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 0.3044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 -0.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 0.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > DB03919 > Ethyl-Carbamic Acid Methyl Ester > C4H9NO2 > 103.1198 > 103.0633 > methyl N-ethylcarbamate > InChI=1/C4H9NO2/c1-3-5-4(6)7-2/h3H2,1-2H3,(H,5,6)/f/h5H > CCNC(=O)OC > CCNC(=O)OC $$$$ SDF file of DB03920 N-Methyl-Alpha-Beta-Dehydroalanine 7 6 0 0 0 0 999 V2000 1.5310 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB03920 > N-Methyl-Alpha-Beta-Dehydroalanine > 2-(methylamino)prop-2-enoic acid $$$$ SDF file of DB03921 4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline 21 24 0 0 0 0 999 V2000 1.3918 -1.8953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 -0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 0.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 0.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 1.8492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 1.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 0.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 0.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 0.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -1.8953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 -0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 -0.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 -1.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 -1.4078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 8 13 4 0 0 0 0 3 14 4 0 0 0 0 14 15 4 0 0 0 0 1 15 4 0 0 0 0 14 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 M END > DB03921 > 4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline > C17H12N4 > 272.304 > 272.1062 > 4-(3-pyridin-2-yl-2H-pyrazol-4-yl)quinoline > InChI=1/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)/f/h21H > C1=CC=C2C(=C1)C(=CC=N2)C3=C(NN=C3)C4=CC=CC=N4 > C1=CC=C2C(=C1)C(=CC=N2)C3=C(NN=C3)C4=CC=CC=N4 $$$$ SDF file of DB03922 N-(4-Hydroxyphenyl)All-Trans Retinamide 29 30 0 0 0 0 999 V2000 -2.9296 1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9296 2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 3.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -1.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -1.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 -1.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -3.1138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 -3.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 -4.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 -4.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 -4.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 -4.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 -3.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7862 -3.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 3.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 4.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 4.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9296 4.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 3.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 3.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 4 0 0 0 0 17 23 4 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 2 29 1 0 0 0 0 M END > DB03922 > N-(4-Hydroxyphenyl)All-Trans Retinamide > C26H33NO2 > 391.5457 > 391.2511 > (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide > InChI=1/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+/f/h27H > CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C > CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C(=O)NC2=CC=C(C=C2)O)\C)\C $$$$ SDF file of DB03923 Feruloyl Coenzyme A 106109 0 1 0 0 0 0 0999 V2000 21.4481 1.8951 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 2.2967 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 1.0569 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 1.2350 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 -0.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -0.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 0.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 3.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 2.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 1.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 1.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 0.8267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 1.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 -0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 2.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 0.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 2.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 2.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4638 0.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5296 2.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4983 4.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3240 4.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.5749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4695 0.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 1.1306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 0.6031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 -0.2049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9423 0.2925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -1.0149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 0.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 1.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 0.5964 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.9209 1.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 1.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2795 1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1923 0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0024 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6381 1.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3610 1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 2.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0838 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8939 2.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8067 1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7910 3.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6167 2.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6011 3.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5139 3.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6324 1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.0408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -0.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 0.0100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -1.4541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 1.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 0.3343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.7702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 0.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 1.8445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 1.9265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 1.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 2.1707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4952 2.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 -0.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 -0.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 0.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 3.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 2.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 -0.3191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 -0.6514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5332 0.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8342 1.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6271 1.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 2.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 0.5211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8447 0.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 0.5139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0728 2.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 2.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0833 0.8772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2905 0.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1072 2.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1476 1.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8704 1.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2251 3.4991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9323 5.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8899 3.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.2491 1.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6961 0.4095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.0157 0.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 6 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 1 0 0 0 4 18 2 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 32 6 1 6 0 0 0 33 7 1 6 0 0 0 7 69 1 0 0 0 0 8 36 1 0 0 0 0 9 80 1 0 0 0 0 10 81 1 0 0 0 0 13 43 1 0 0 0 0 14 83 1 0 0 0 0 16 42 1 0 0 0 0 16 86 1 0 0 0 0 17 90 1 0 0 0 0 19 47 2 0 0 0 0 20 50 2 0 0 0 0 21 53 2 0 0 0 0 22 59 1 0 0 0 0 22 62 1 0 0 0 0 23 60 1 0 0 0 0 23102 1 0 0 0 0 24 61 1 0 0 0 0 24103 1 0 0 0 0 35 25 1 1 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 38 2 0 0 0 0 26 39 1 0 0 0 0 27 37 2 0 0 0 0 27 46 1 0 0 0 0 28 41 1 0 0 0 0 28 46 2 0 0 0 0 29 41 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 87 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 93 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 34 36 1 1 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 39 1 0 0 0 0 38 70 1 0 0 0 0 39 41 2 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 42 47 1 0 0 0 0 42 71 1 0 0 0 0 43 72 1 0 0 0 0 43 73 1 0 0 0 0 44 74 1 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 45 77 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 46 82 1 0 0 0 0 48 49 1 0 0 0 0 48 88 1 0 0 0 0 48 89 1 0 0 0 0 49 50 1 0 0 0 0 49 91 1 0 0 0 0 49 92 1 0 0 0 0 51 52 1 0 0 0 0 51 94 1 0 0 0 0 51 95 1 0 0 0 0 52 96 1 0 0 0 0 52 97 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 98 1 0 0 0 0 55 56 1 0 0 0 0 55 99 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 57 59 2 0 0 0 0 57100 1 0 0 0 0 58 60 1 0 0 0 0 58101 1 0 0 0 0 59 61 1 0 0 0 0 60 61 2 0 0 0 0 62104 1 0 0 0 0 62105 1 0 0 0 0 62106 1 0 0 0 0 M END > DB03923 > Feruloyl Coenzyme A > C31H44N7O20P3S > 959.7022 > 959.1575 > S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enethioate > InChI=1/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t19-,24-,25-,26?,30-/m1/s1/f/h33-34,46-47,49,51H,32H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC(=C(C(=C4)OC)O)O)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)\C=C\C4=CC(=C(C(=C4)OC)O)O)O $$$$ SDF file of DB03924 5,8-Di-Amino-1,4-Dihydroxy-Anthraquinone 20 22 0 0 0 0 999 V2000 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 10 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 2 20 4 0 0 0 0 7 20 4 0 0 0 0 M END > DB03924 > 5,8-Di-Amino-1,4-Dihydroxy-Anthraquinone > 1,4-diamino-5,8-dihydroxy-9,10-dihydroanthracene-9,10-dione $$$$ SDF file of DB03925 Ono-6818 33 35 0 0 0 0 999 V2000 -0.0804 0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 0.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 1.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 0.5305 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2471 -0.2715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8755 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 -1.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 -1.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1363 -2.2286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 -3.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 -3.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 -3.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -2.7105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 -2.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 -1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -1.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 0.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -4.3969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 1.1757 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2572 0.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 1.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 2.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 3.2442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 2.5674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 3.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 4.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 3.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 12 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 25 29 4 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > DB03925 > Ono-6818 > C23H30N6O4 > 454.5221 > 454.2329 > 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(1S,2S)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]acetamide > InChI=1/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m0/s1/f/h26H > CC(C)C(C(C1=NN=C(O1)C(C)(C)C)O)NC(=O)CN2C(=NC=C(C2=O)N)C3=CC=CC=C3 > CC(C)[C@@H]([C@@H](C1=NN=C(O1)C(C)(C)C)O)NC(=O)CN2C(=NC=C(C2=O)N)C3=CC=CC=C3 $$$$ SDF file of DB03926 5-Alpha-Androstane-3-Beta,17-Alpha-Diol 21 24 0 0 0 0 999 V2000 1.1883 1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.9131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5326 1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5326 -0.3244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5326 -1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -1.1494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6108 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -1.1494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0398 -1.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -0.3244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8964 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0317 -0.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 1.1680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2866 1.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB03926 > 5-Alpha-Androstane-3-Beta,17-Alpha-Diol > C19H32O2 > 292.4562 > 292.2402 > (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol > InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1 > CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O > C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O $$$$ SDF file of DB03927 Glycyl-L-Alpha-Amino-Epsilon-Pimelyl-D-Alanine 21 20 0 0 0 0 999 V2000 -3.2490 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -0.2506 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4803 0.1298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 -1.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 0.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 -0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 -0.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8023 -0.0604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4978 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 0.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 -0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 -0.1872 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8389 0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 1.2076 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5710 1.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9079 0.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 1.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6399 -0.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 15 1 17 -1 M END > DB03927 > Glycyl-L-Alpha-Amino-Epsilon-Pimelyl-D-Alanine > C12H21N3O6 > 303.3116 > 303.143 > (2S)-2-[(2-azaniumylacetyl)amino]-7-[[(2R)-1-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptanoate > InChI=1/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1/f/h13-15,18H > CC(C(=O)O)NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+] > C[C@H](C(=O)O)NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+] $$$$ SDF file of DB03928 Carboxymethylthio-3-(3-Chlorophenyl)-1,2,4-Oxadiazol 17 18 0 0 0 0 999 V2000 -0.5186 -3.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 -3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 -3.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 -2.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -1.6373 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 -0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0308 -0.5977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0308 0.2273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 -0.1852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 1.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 2.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 2.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 2.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8776 2.3945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 1.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 11 17 4 0 0 0 0 M END > DB03928 > Carboxymethylthio-3-(3-Chlorophenyl)-1,2,4-Oxadiazol > C10H7ClN2O3S > 270.6922 > 269.9866 > 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid > InChI=1/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)/f/h14H > C1=CC(=CC(=C1)Cl)C2=NOC(=N2)SCC(=O)O > C1=CC(=CC(=C1)Cl)C2=NOC(=N2)SCC(=O)O $$$$ SDF file of DB03929 D-Serine 7 6 0 0 0 0 999 V2000 0.1021 1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB03929 > D-Serine > C3H7NO3 > 105.0926 > 105.0426 > (2R)-2-amino-3-hydroxypropanoic acid > InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1/f/h6H > C(C(C(=O)O)N)O > C([C@H](C(=O)O)N)O $$$$ SDF file of DB03930 4-Methyl-Pyrroline-5-Carboxylic Acid 9 9 0 0 0 0 999 V2000 -0.2762 -1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -0.6257 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0587 -0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 0.6269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 0.1683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7641 0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -0.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 1.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB03930 > 4-Methyl-Pyrroline-5-Carboxylic Acid > C6H9NO2 > 127.1412 > 127.0633 > (2R,3R)-3-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid > InChI=1/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/t4-,5-/m1/s1/f/h8H > CC1C=CNC1C(=O)O > C[C@@H]1C=CN[C@H]1C(=O)O $$$$ SDF file of DB03931 Diguanosine-5'-Triphosphate 51 56 0 0 0 0 999 V2000 0.1548 -1.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5597 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 -1.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 -1.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 -2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 -2.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 -2.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 -2.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 -3.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5597 -2.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 -0.5937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5433 0.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 0.7412 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7732 1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9663 1.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7113 2.4820 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.4959 2.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 2.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 3.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 3.4381 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 4.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 2.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 3.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 2.9966 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.3227 3.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 2.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 2.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 1.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 0.9857 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3872 0.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 -0.2337 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7148 0.3183 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5217 0.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 1.0720 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7917 1.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5748 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 -2.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -2.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 -2.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 -3.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1286 -2.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3001 -1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 -1.2118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 -1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8128 0.4863 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4802 0.9712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8128 -0.3387 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4802 -0.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 32 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 37 46 4 0 0 0 0 40 46 4 0 0 0 0 44 47 1 0 0 0 0 14 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 12 50 1 0 0 0 0 50 51 1 0 0 0 0 M END > DB03931 > Diguanosine-5'-Triphosphate > C20H27N10O18P3 > 788.4059 > 788.0718 > [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate > InChI=1/C20H27N10O18P3/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-49(37,38)47-51(41,42)48-50(39,40)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1/f/h25-26,37,39,41H,21-22H2 > C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5NC(=NC6=O)N)O)O)O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=NC6=O)N)O)O)O)O)NC(=NC2=O)N $$$$ SDF file of DB03932 LFA703 44 48 0 0 0 0 999 V2000 2.0271 -0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 0.3292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4265 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 1.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 1.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 1.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 2.1645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0827 2.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 3.3919 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7978 3.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3475 3.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 3.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 3.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 2.5672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4919 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 2.1547 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0653 1.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 0.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8278 0.0711 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5664 -0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 -1.1199 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2770 -1.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9281 -1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 -2.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 -0.3752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -1.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 -2.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 -2.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -2.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 -3.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -3.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -3.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -3.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 -4.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 -2.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -1.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 -1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3475 2.5688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 21 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 4 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 33 42 4 0 0 0 0 42 43 4 0 0 0 0 30 43 4 0 0 0 0 18 44 1 0 0 0 0 8 44 1 0 0 0 0 13 44 1 0 0 0 0 M END > DB03932 > LFA703 > C37H49NO6 > 603.7881 > 603.356 > [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-1-[[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl]-6-oxopiperidin-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate > InChI=1/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3/t22-,23-,24-,28-,29+,30-,34-,36-/m0/s1 > CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)N3CC4=CC5=C(C=C4)C(=C(C=C5)OC)CO)O)C > CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H]3C[C@H](CC(=O)N3CC4=CC5=C(C=C4)C(=C(C=C5)OC)CO)O)C $$$$ SDF file of DB03933 C-1027 Aromatized Chromophore 60 67 0 0 0 0 999 V2000 5.4765 -1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 -1.3979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4912 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9788 0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6076 1.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 2.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0315 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 2.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 3.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0653 1.8616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8714 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 1.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 1.7766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 1.8584 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8668 1.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 0.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 -0.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 -1.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 -1.7412 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5864 -2.4112 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1769 -1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -1.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 -1.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 -2.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -1.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 -0.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 0.7644 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4030 1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2166 2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 2.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 2.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6422 2.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 1.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2888 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7479 1.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 1.0019 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6151 0.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0441 -0.6286 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7741 -0.2801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4645 -0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2864 -0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7748 0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 -1.5515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6796 -1.9286 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5337 -2.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0035 -1.4834 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5234 -2.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 -2.1608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7561 -2.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7285 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -1.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 -1.1828 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 -2.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 3 14 4 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 18 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 33 38 4 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 32 43 1 0 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 45 53 1 0 0 0 0 53 54 1 0 0 0 0 50 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 30 58 4 0 0 0 0 58 59 1 0 0 0 0 58 60 4 0 0 0 0 26 60 4 0 0 0 0 M CHG 1 25 1 M END > DB03933 > C-1027 Aromatized Chromophore > C43H44ClN3O13 > 846.2748 > 845.2563 > 22-chloro-4-{[5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-23-hydroxy-14-[(7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)carbonyloxy]-17-oxo-2,16-dioxapentacyclo[18.2.2.1^{9,13}.0^{3,10}.0^{4,8}]pentacosa-1(22),5,7,9,11,13(25),20,23-octaen-19-aminium > InChI=1/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/t28-,31-,34-,35+,37-,38+,41-,43+/m0/s1/f/h46H > CC1(C(C(C(C(O1)OC23C=CC=C2C4=C5C3OC6=C(C=C(C=C6Cl)C(CC(=O)OCC(C(=C4)C=C5)OC(=O)C7=CC(=CC8=C7NC(=O)C(=C)O8)OC)N)O)O)O)N(C)C)C > CC1([C@H]([C@H]([C@H]([C@@H](O1)O[C@]23C=CC=C2C4=C5[C@H]3OC6=C(C=C(C=C6Cl)[C@H](CC(=O)OC[C@@H](C(=C4)C=C5)OC(=O)C7=CC(=CC8=C7NC(=O)C(=C)O8)OC)N)O)O)O)N(C)C)C $$$$ SDF file of DB03934 Protoporphyrin Ix Containing Zn 43 50 0 0 0 0 999 V2000 2.8165 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 0.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 1.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 2.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 2.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 3.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 1.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5751 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 0.1205 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5349 0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 -1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -1.3304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 -2.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 -2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 -2.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -1.3191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7983 -2.1432 0.0000 Zn 0 0 3 0 0 0 0 0 0 0 0 0 0.7751 0.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 -0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 -1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -2.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 -2.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9634 -2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 -2.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -3.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 2.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 2.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 3.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 3.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 3.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 12 25 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 9 26 1 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 20 29 1 0 0 0 0 29 30 2 0 0 0 0 17 31 4 0 0 0 0 31 32 1 0 0 0 0 31 33 4 0 0 0 0 15 33 4 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 13 36 1 0 0 0 0 36 37 2 0 0 0 0 11 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 36 43 1 0 0 0 0 M CHG 2 12 1 24 1 M END > DB03934 > Protoporphyrin Ix Containing Zn > C34H32N4O4Zn > 626.0513 > 624.1715 > 15,19-bis(2-carboxyethyl)-5,10-diethenyl-4,9,14,20-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) > InChI=1/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Zn/h39,41H;/q-2;m > CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Zn+2] > CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Zn+2] $$$$ SDF file of DB03935 1,4-Dideoxy-O2-Sulfo-Glucuronic Acid 15 15 0 0 0 0 999 V2000 0.3811 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -0.7700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0955 -0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 0.4675 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3811 0.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -0.3575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0479 -0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -0.3575 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 -1.0720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 0.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 0.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 1.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB03935 > 1,4-Dideoxy-O2-Sulfo-Glucuronic Acid > C6H10O8S > 242.2038 > 242.0096 > (2R,4S,5S)-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid > InChI=1/C6H10O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/t3-,4+,5-/m0/s1/f/h8,10H > C1C(C(COC1C(=O)O)OS(=O)(=O)O)O > C1[C@@H]([C@H](CO[C@H]1C(=O)O)OS(=O)(=O)O)O $$$$ SDF file of DB03936 1-Deoxy-Ribofuranose-5'-Phosphate 13 13 0 0 0 0 999 V2000 2.5053 -0.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -0.1670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5950 0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 -0.0102 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3787 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 0.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 0.2878 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 -0.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 1.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 0.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 -0.5702 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9394 -1.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB03936 > 1-Deoxy-Ribofuranose-5'-Phosphate > C5H11O7P > 214.1104 > 214.0242 > [(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C5H11O7P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1/f/h8-9H > C1C(C(C(O1)COP(=O)(O)O)O)O > C1[C@@H]([C@H]([C@H](O1)COP(=O)(O)O)O)O $$$$ SDF file of DB03937 Erythose-4-Phosphate 12 11 0 0 0 0 999 V2000 0.6273 1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 0.2643 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1865 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 0.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 0.0294 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 -0.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 0.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 -0.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 -0.2056 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1698 -1.0278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 0.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 -0.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > DB03937 > Erythose-4-Phosphate > C4H9O7P > 200.0838 > 200.0086 > [(2R,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate > InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1/f/h8-9H > C(C(C(C=O)O)O)OP(=O)(O)O > C([C@H]([C@H](C=O)O)O)OP(=O)(O)O $$$$ SDF file of DB03938 Deacetoxycephalosporin-C 24 25 0 0 0 0 999 V2000 -2.7345 2.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 1.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 2.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 1.7382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 0.9132 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3056 0.5007 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 0.9132 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8173 0.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -0.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 -1.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3434 -3.2275 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5465 -3.4410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 -3.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7237 -3.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 -4.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 1.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8173 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 2.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 3.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 3.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 8 20 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB03938 > Deacetoxycephalosporin-C > C14H19N3O6S > 357.3822 > 357.0995 > (6R,7R)-7-[[(5R)-5-amino-6-hydroxy-6-oxohexanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > InChI=1/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1/f/h16,20,22H > CC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O > CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O $$$$ SDF file of DB03939 4-Hydroxy-3,4-Dihydro-1h-Pyrimidin-2-One 8 8 0 0 0 0 999 V2000 -0.1786 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5359 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > DB03939 > 4-Hydroxy-3,4-Dihydro-1h-Pyrimidin-2-One > C4H6N2O2 > 114.1026 > 114.0429 > (4R)-4-hydroxy-3,4-dihydro-1H-pyrimidin-2-one > InChI=1/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8)/t3-/m1/s1/f/h5-6H > C1=CNC(=O)NC1O > C1=CNC(=O)N[C@@H]1O $$$$ SDF file of DB03940 Oxamic Acid 6 5 0 0 0 0 999 V2000 0.8250 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB03940 > Oxamic Acid > C2H3NO3 > 89.0501 > 89.0113 > oxamic acid > InChI=1/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/f/h5H,3H2 > C(=O)(C(=O)O)N > C(=O)(C(=O)O)N $$$$ SDF file of DB03941 Heptanyl-P-Phenol 14 14 0 0 0 0 999 V2000 1.5310 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -2.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 3.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 1.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 8 14 4 0 0 0 0 M END > DB03941 > Heptanyl-P-Phenol > C13H20O > 192.2973 > 192.1514 > 4-heptylphenol > InChI=1/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3 > CCCCCCCC1=CC=C(C=C1)O > CCCCCCCC1=CC=C(C=C1)O $$$$ SDF file of DB03942 Carboxylic PRPP 22 22 0 0 0 0 999 V2000 0.5663 1.5832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 0.7709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3201 0.4102 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0480 0.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.4069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6060 -0.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 0.1767 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8114 0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -0.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 -0.2466 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 0.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 -1.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 -0.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -0.7507 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.8217 -1.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 0.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -0.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 0.2785 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 0.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7838 0.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 1.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 M END > DB03942 > Carboxylic PRPP > C6H15O13P3 > 388.0968 > 387.9726 > [(1S,2R,3R,4R)-2,3-dihydroxy-4-(phosphonooxymethyl)cyclopentyl] phosphono hydrogen phosphate > InChI=1/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6+/m1/s1/f/h9-10,12-13,15H > C1C(C(C(C1OP(=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O > C1[C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O $$$$ SDF file of DB03943 D-Asparagine 9 8 0 0 0 0 999 V2000 -0.4206 -0.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.0546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4311 0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -1.0381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB03943 > D-Asparagine > C4H8N2O3 > 132.1179 > 132.0535 > (2R)-2,4-diamino-4-oxobutanoic acid > InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1/f/h8H,6H2 > C(C(C(=O)O)N)C(=O)N > C([C@H](C(=O)O)N)C(=O)N $$$$ SDF file of DB03944 5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One 30 33 0 0 0 0 999 V2000 4.2630 -2.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -2.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -2.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 -1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 -2.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 -2.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 -3.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 -3.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 -1.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 -0.0137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7383 1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7383 -0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 1.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 2.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 2.8737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5962 2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 2.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5962 1.6362 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 1.2237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8817 0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 13 22 1 0 0 0 0 17 22 4 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > DB03944 > 5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One > C22H23N3O4S > 425.5007 > 425.1409 > (6R)-5-[1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one > InChI=1/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1/f/h24H > CC1C(=NNC(=O)S1)C2=CC3=C(C=C2)N(CCC3)C(=O)C4=CC(=C(C=C4)OC)OC > C[C@@H]1C(=NNC(=O)S1)C2=CC3=C(C=C2)N(CCC3)C(=O)C4=CC(=C(C=C4)OC)OC $$$$ SDF file of DB03945 Phosphocholine 11 10 0 0 0 0 999 V2000 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8414 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 M CHG 1 2 1 M END > DB03945 > Phosphocholine > C5H15NO4P+ > 184.1507 > 184.0739 > trimethyl-(2-phosphonooxyethyl)azanium > InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1/fC5H15NO4P/h7-8H/q+1 > C[N+](C)(C)CCOP(=O)(O)O > C[N+](C)(C)CCOP(=O)(O)O $$$$ SDF file of DB03946 3,4-Dihydroxybenzoic Acid 11 11 0 0 0 0 999 V2000 -0.5846 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 4 11 4 0 0 0 0 M END > DB03946 > 3,4-Dihydroxybenzoic Acid > C7H6O4 > 154.1201 > 154.0266 > 3,4-dihydroxybenzoic acid > InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/f/h10H > C1=CC(=C(C=C1C(=O)O)O)O > C1=CC(=C(C=C1C(=O)O)O)O $$$$ SDF file of DB03947 D-Xylulose 10 9 0 0 0 0 999 V2000 2.1434 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.3300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB03947 > D-Xylulose > C5H10O5 > 150.1299 > 150.0528 > (3S,4R)-2-(hydroxymethyl)oxolane-2,3,4-triol > InChI=1/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/s1 > C1C(C(C(O1)(CO)O)O)O > C1[C@H]([C@@H](C(O1)(CO)O)O)O $$$$ SDF file of DB03948 6-Chloropurine Riboside, 5'-Monophosphate 23 25 0 0 0 0 999 V2000 2.1220 -1.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 -0.8191 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4546 0.0059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1220 0.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 0.2608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1850 -0.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -1.0740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4150 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 -2.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -2.8148 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 -3.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 -2.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9018 -3.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 1.0455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 1.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 2.3803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 2.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 2.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 3.3629 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 2.1254 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7986 1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 0.8879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 14 23 4 0 0 0 0 17 23 4 0 0 0 0 M CHG 1 20 1 M END > DB03948 > 6-Chloropurine Riboside, 5'-Monophosphate > C10H14N4O7P+ > 333.2145 > 333.06 > [(2R,3S,4R,5R)-3,4-dihydroxy-5-(7H-purin-9-ium-9-yl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/p+1/t6-,7-,8-,10-/m1/s1/fC10H14N4O7P/h13,17-18H/q+1 > C1=C2C(=NC=N1)[N+](=CN2)C3C(C(C(O3)COP(=O)(O)O)O)O > C1=C2C(=NC=N1)[N+](=CN2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB03949 (2-Sulfanyl-3-Phenylpropanoyl)-Phe-Tyr 35 37 0 0 0 0 999 V2000 0.5135 1.9093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 2.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 3.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 1.9093 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6299 2.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 3.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 3.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 4.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 4.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 5.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 4.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 3.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 1.0843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 1.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 -0.1532 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9154 -0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 -1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 -1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 -2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 -3.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 -2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 -1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 -0.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 -1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 -1.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -1.8032 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9424 -1.3907 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 -3.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 -3.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 -4.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -3.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -3.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 -2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 M END > DB03949 > (2-Sulfanyl-3-Phenylpropanoyl)-Phe-Tyr > C27H28N2O5S > 492.5866 > 492.1719 > (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid > InChI=1/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24-/m0/s1/f/h28-29,33H > C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CC3=CC=CC=C3)S > C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)S $$$$ SDF file of DB03950 (S)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide 26 28 0 0 0 0 999 V2000 -0.2806 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 0.4931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5777 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 -0.4631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 -1.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 -1.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2912 -1.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 -2.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 -2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9052 -1.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 -1.9338 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 -1.1268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -2.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 -2.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 1.4492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 2.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 18 26 4 0 0 0 0 21 26 4 0 0 0 0 M END > DB03950 > (S)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide > C19H21N3O3S > 371.4533 > 371.1304 > N-[(2S)-3-indol-1-yl-2-methylpropyl]-4-sulfamoylbenzamide > InChI=1/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m0/s1/f/h21H,20H2 > CC(CNC(=O)C1=CC=C(C=C1)S(=O)(=O)N)CN2C=CC3=CC=CC=C32 > C[C@@H](CNC(=O)C1=CC=C(C=C1)S(=O)(=O)N)CN2C=CC3=CC=CC=C32 $$$$ SDF file of DB03951 16g 19 19 0 0 0 0 999 V2000 -1.3913 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -2.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -3.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -2.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -1.1941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7521 -0.7816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4665 -1.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 0.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.4559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0376 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 1.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 2.5184 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 2.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 2.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 3.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 0.0434 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3913 0.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -0.7816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3913 -1.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB03951 > 16g > C8H16NO9P > 301.1877 > 301.0563 > [(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate > InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1/f/h9,14-15H > CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O > CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O)O $$$$ SDF file of DB03952 9-(6-Deoxy-Beta-D-Allofuranosyl)-6-Methylpurine 20 22 0 0 0 0 999 V2000 1.7666 -2.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -1.8082 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6065 -1.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 -1.3233 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1854 -0.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 -0.2433 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0842 -0.9108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9092 -0.9108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 -1.5782 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1458 -2.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 0.5413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 1.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 1.8762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 1.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 2.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 2.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 1.6212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 0.3837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 11 20 4 0 0 0 0 14 20 4 0 0 0 0 M END > DB03952 > 9-(6-Deoxy-Beta-D-Allofuranosyl)-6-Methylpurine > C12H16N4O4 > 280.2798 > 280.1172 > (2R,3S,4R,5R)-2-(1-hydroxyethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol > InChI=1/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9-,10-,12-/m1/s1 > CC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)C(C)O)O)O > CC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)[C@@H](C)O)O)O $$$$ SDF file of DB03953 L-Thiocitrulline 12 11 0 0 0 0 999 V2000 -1.3099 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -0.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5954 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -0.2750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB03953 > L-Thiocitrulline > C6H13N3O2S > 191.2513 > 191.0728 > (2S)-2-amino-5-(carbamothioylamino)pentanoic acid > InChI=1/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 > C(CC(C(=O)O)N)CNC(=S)N > C(C[C@@H](C(=O)O)N)CNC(=S)N $$$$ SDF file of DB03954 (S)-2-Hydroxy-2-Phenylpropionic Acid;(S)-Alpha-Methylmandelic Acid 12 12 0 0 0 0 999 V2000 0.8250 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8250 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 M END > DB03954 > (S)-2-Hydroxy-2-Phenylpropionic Acid;(S)-Alpha-Methylmandelic Acid > C9H10O3 > 166.1739 > 166.063 > (2S)-2-hydroxy-2-phenylpropanoic acid > InChI=1/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1/f/h10H > CC(C1=CC=CC=C1)(C(=O)O)O > C[C@](C1=CC=CC=C1)(C(=O)O)O $$$$ SDF file of DB03955 1,5-Dideoxy-1,5-Imino-D-Mannitol 11 11 0 0 0 0 999 V2000 0.9093 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -0.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9093 -0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 1.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1949 1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 0.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2341 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2341 -0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB03955 > 1,5-Dideoxy-1,5-Imino-D-Mannitol > C6H13NO4 > 163.1717 > 163.0845 > (2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol > InChI=1/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1 > C1C(C(C(C(N1)CO)O)O)O > C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O $$$$ SDF file of DB03956 D-Myo-Inositol-2,4,5-Trisphosphate 24 24 0 0 0 0 999 V2000 -0.1488 -2.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 -1.1859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5656 -0.7734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2801 -1.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 0.0516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2801 0.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 0.0516 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 0.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 -0.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 -0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 0.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1488 1.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 1.7016 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 2.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 2.1141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 0.0516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5778 0.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -0.7734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5778 -1.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 -0.7734 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 -1.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 -0.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 -0.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 M END > DB03956 > D-Myo-Inositol-2,4,5-Trisphosphate > C6H15O15P3 > 420.0956 > 419.9624 > [(1R,2S,3S,4S,5S,6R)-2,4,5-trihydroxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate > InChI=1/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5+,6+/m0/s1/f/h10-11,13-14,16-17H > C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O > [C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O $$$$ SDF file of DB03957 SP2456 36 39 0 0 0 0 999 V2000 -0.5286 -5.1408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0806 -4.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 -4.6992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8257 -3.7430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 -3.5715 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5333 -4.1846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2784 -4.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 -5.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 -5.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -4.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 -4.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -2.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 -2.6154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -2.1738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 -0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 -0.9476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 0.0085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 1.5778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6550 1.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4069 2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 2.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 3.4423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4069 3.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 3.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 4.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 5.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 6.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 5.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 5.6096 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 4.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 4.0403 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 24 28 4 0 0 0 0 27 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 33 35 4 0 0 0 0 29 35 4 0 0 0 0 35 36 1 0 0 0 0 M END > DB03957 > SP2456 > C25H33Cl2N7O2 > 534.4812 > 533.2073 > (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide > InChI=1/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1/f/h30,32H,28-29H2 > C1CCC(CC1)C(C(=O)NCC(=O)N2CCC(CC2)C3=CC(=NN3)C4=C(C(=CC=C4)Cl)Cl)N=C(N)N > C1CCC(CC1)[C@H](C(=O)NCC(=O)N2CCC(CC2)C3=CC(=NN3)C4=C(C(=CC=C4)Cl)Cl)N=C(N)N $$$$ SDF file of DB03958 Mrna Cap Analog N7-Methyl Gpppg 52 57 0 0 0 0 999 V2000 -2.3872 -1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6422 -0.9053 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1572 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6422 0.4296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3872 1.2142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6026 1.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 2.2942 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9352 2.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 2.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 2.9285 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.0010 3.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 2.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 3.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 3.0778 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.2426 3.8315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 2.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 2.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 1.9218 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.5674 2.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 1.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8332 1.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 -0.2041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6389 -0.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 -1.5098 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7949 -1.4236 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3470 -2.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 -0.6166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7201 -0.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 -2.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -2.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -3.1175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2844 -3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -4.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 -4.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 -4.5919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -4.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 -3.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8975 -2.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 -4.2948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3872 2.5491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6422 3.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8722 1.8817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6972 1.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1413 0.5872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5702 0.5872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 -0.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1413 -1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1413 -1.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 -0.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 30 39 4 0 0 0 0 33 39 4 0 0 0 0 37 40 1 0 0 0 0 7 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 5 43 1 0 0 0 0 43 44 1 0 0 0 0 4 45 4 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 2 52 4 0 0 0 0 45 52 4 0 0 0 0 M CHG 1 2 1 M END > DB03958 > Mrna Cap Analog N7-Methyl Gpppg > C21H30N10O18P3+ > 803.4404 > 803.0952 > [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C21H29N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1/fC21H30N10O18P3/h25-26,38,40,42H,22-23H2/q+1 > CN1C=[N+](C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5NC(=NC6=O)N)O)O)O)O > CN1C=[N+](C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=NC6=O)N)O)O)O)O $$$$ SDF file of DB03959 N,O6-Disulfo-Glucosamine 20 20 0 0 0 0 999 V2000 -0.1786 -1.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -1.0106 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5359 -0.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.2269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2503 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 0.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 0.6394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 1.3538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 -0.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 1.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.6394 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1786 1.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.2269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6076 0.6394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.5981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6076 -1.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -0.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 -1.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 0.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 -0.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 2 0 0 0 0 M END > DB03959 > N,O6-Disulfo-Glucosamine > C6H13NO11S2 > 339.2975 > 338.993 > [(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid > InChI=1/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1/f/h11,14H > C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O $$$$ SDF file of DB03960 Cp-Coeleneterazine 33 37 0 0 0 0 999 V2000 1.9096 0.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 -0.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 -0.3360 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7266 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5423 1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 1.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 0.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 0.3314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 0.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 0.4890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0455 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 1.7265 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4226 1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 2.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 2.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 0.0765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 -0.7485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1889 -0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 -1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6179 -2.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1889 -2.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 27 33 4 0 0 0 0 M END > DB03960 > Cp-Coeleneterazine > C25H27N3O4 > 433.4996 > 433.2002 > (2S)-8-(cyclopentylmethyl)-2-hydroxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[3,2-a]pyrazin-3-one > InChI=1/C25H27N3O4/c29-19-9-5-17(6-10-19)14-25(32)24(31)28-15-22(18-7-11-20(30)12-8-18)26-21(23(28)27-25)13-16-3-1-2-4-16/h5-12,15-16,21,26,29-30,32H,1-4,13-14H2/t21?,25-/m0/s1 > C1CCC(C1)CC2C3=NC(C(=O)N3C=C(N2)C4=CC=C(C=C4)O)(CC5=CC=C(C=C5)O)O > C1CCC(C1)CC2C3=N[C@@](C(=O)N3C=C(N2)C4=CC=C(C=C4)O)(CC5=CC=C(C=C5)O)O $$$$ SDF file of DB03961 2c-Methyl-D-Erythritol 2,4-Cyclodiphosphate 16 16 0 0 0 0 999 V2000 1.0366 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 -0.8570 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1758 -1.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 -2.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7545 -0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 0.5925 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.1848 1.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 0.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 1.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6814 1.1910 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.4930 1.5918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 2.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 0.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 -0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -0.8404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0464 -1.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > DB03961 > 2c-Methyl-D-Erythritol 2,4-Cyclodiphosphate > C5H12O9P2 > 278.0909 > 277.9957 > (6S,7R)-2,4-dihydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5-trioxa-2$l^{5},4$l^{5}-diphosphacyclooctan-7-ol > InChI=1/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1/f/h8,10H > CC1(C(COP(=O)(OP(=O)(O1)O)O)O)CO > C[C@@]1([C@@H](COP(=O)(OP(=O)(O1)O)O)O)CO $$$$ SDF file of DB03962 Nicotinamide 8-Bromo-Adenine Dinucleotide Phosphate 49 53 0 0 0 0 999 V2000 6.7492 0.1207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2935 0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6612 1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 0.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0145 1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 1.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -0.0306 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1025 0.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 -0.7681 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1020 -0.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -1.7188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2817 -2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 -1.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 -2.0764 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.2363 -2.8379 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7163 -1.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 -2.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6719 -2.0127 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.0916 -2.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -1.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 -1.5421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2644 -0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -0.2859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9651 0.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 0.7512 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2046 0.0244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0371 -0.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6914 0.3690 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.3164 -0.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9379 0.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3845 0.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -0.6007 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9440 -1.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 1.6237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 2.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 2.2659 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 3.0146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 2.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 2.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9935 1.6408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4737 2.9490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9394 2.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5314 1.6447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 1.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7189 -2.0882 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8509 -2.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 -1.4996 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1117 -1.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 27 33 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 26 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 1 0 0 0 0 36 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 1 0 0 0 0 40 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 35 45 4 0 0 0 0 39 45 4 0 0 0 0 12 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 10 48 1 0 0 0 0 48 49 1 0 0 0 0 M CHG 2 8 1 16 -1 M END > DB03962 > Nicotinamide 8-Bromo-Adenine Dinucleotide Phosphate > C21H27BrN7O17P3 > 822.3011 > 820.986 > [[(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate > InChI=1/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40)/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1/f/h34-35,39H,23-24H2 > C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C5=C(C(=NC=N5)N)N=C4Br)OP(=O)(O)O)O)O)O)C(=O)N > C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C5=C(C(=NC=N5)N)N=C4Br)OP(=O)(O)O)O)O)O)C(=O)N $$$$ SDF file of DB03963 S-(Dimethylarsenic)Cysteine 10 9 0 0 0 0 999 V2000 1.5004 0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.1237 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.2888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.2888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6430 -1.1137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB03963 > S-(Dimethylarsenic)Cysteine > 2-amino-3-[(dimethylarsanyl)sulfanyl]propanoic acid $$$$ SDF file of DB03964 4-Hydroxy-Aconitate Ion 13 12 0 0 0 0 999 V2000 -0.6595 -1.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -0.5712 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3740 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.6663 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0885 -0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 0.6663 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1984 -0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 1.0788 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7694 1.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 3 4 -1 9 -1 12 -1 M END > DB03964 > 4-Hydroxy-Aconitate Ion > C6H3O7-3 > 187.0838 > 186.9879 > (E,3R)-3-hydroxyprop-1-ene-1,2,3-tricarboxylate > InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/b2-1+/t4-/m1/s1/fC6H3O7/q-3 > C(=C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-] > C(=C(/[C@H](C(=O)[O-])O)\C(=O)[O-])/C(=O)[O-] $$$$ SDF file of DB03965 Fucose 11 11 0 0 0 0 999 V2000 0.1299 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5588 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 -0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB03965 > Fucose > C6H12O5 > 164.1565 > 164.0685 > (2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol > InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 > CC1C(C(C(C(O1)O)O)O)O > C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O $$$$ SDF file of DB03966 Clorobiocin 49 53 0 0 0 0 999 V2000 5.5529 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 -0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 -0.7685 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4095 -0.3560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4095 0.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9806 0.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 2.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 2.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 3.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 2.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -0.7685 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9806 -0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -1.5935 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9806 -2.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5918 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 -0.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5918 0.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0207 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0207 1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 2.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1641 2.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4496 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1641 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8786 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5931 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5931 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3075 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5918 -1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 -2.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 -2.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 -1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -2.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -2.8310 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 0.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4095 -2.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 -1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 -1.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6847 -2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 32 38 4 0 0 0 0 27 38 4 0 0 0 0 23 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 21 42 4 0 0 0 0 42 43 4 0 0 0 0 18 43 4 0 0 0 0 43 44 1 0 0 0 0 22 45 1 0 0 0 0 16 46 1 0 0 0 0 46 47 1 0 0 0 0 3 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 M END > DB03966 > Clorobiocin > C35H37ClN2O11 > 697.1281 > 696.2086 > [(3R,4S,5R,6S)-6-[8-chloro-2-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-4-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate > InChI=1/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39,41,44H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1/f/h38H > CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=O)C(=C(O4)O)NC(=O)C5=CC(=C(C=C5)O)CC=C(C)C)Cl)O > CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=O)C(=C(O4)O)NC(=O)C5=CC(=C(C=C5)O)CC=C(C)C)Cl)O $$$$ SDF file of DB03967 Dodecyl Sulfate 17 16 0 0 0 0 999 V2000 5.5089 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 -0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 -0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 -0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -0.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2366 0.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4907 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 -0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3576 0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0357 0.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7817 0.1658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -0.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 0.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 -0.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 M END > DB03967 > Dodecyl Sulfate > C12H26O4S > 266.3974 > 266.1552 > dodecyl hydrogen sulfate > InChI=1/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/f/h13H > CCCCCCCCCCCCOS(=O)(=O)O > CCCCCCCCCCCCOS(=O)(=O)O $$$$ SDF file of DB03968 1-Methyl-2-Oxy-5,5-Dimethyl Pyrrolidine 9 9 0 0 0 0 999 V2000 -1.2024 -0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3774 -0.1536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -1.6056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8921 -0.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8921 0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 1.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > DB03968 > 1-Methyl-2-Oxy-5,5-Dimethyl Pyrrolidine > C7H13NO > 127.1842 > 127.0997 > 1,5,5-trimethylpyrrolidin-2-one > InChI=1/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3 > CC1(CCC(=O)N1C)C > CC1(CCC(=O)N1C)C $$$$ SDF file of DB03969 3-Acetyl Pyridine Adenine Dinucleotide 44 48 0 0 0 0 999 V2000 6.4095 -0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4095 1.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -0.2018 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7595 -0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.9163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7016 -1.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -1.8095 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7764 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 -1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.9957 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.6908 -2.7493 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0197 -1.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -2.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -1.8463 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.5508 -2.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -1.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 -0.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -0.0560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3145 0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 1.0240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5841 0.3565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4091 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -0.3109 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3541 -1.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 1.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 2.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 3.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 2.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 3.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 4.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 2.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 1.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 -2.2220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3307 -3.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -1.6699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6646 -1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 35 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 31 40 4 0 0 0 0 34 40 4 0 0 0 0 12 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 10 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 2 8 1 16 -1 M END > DB03969 > 3-Acetyl Pyridine Adenine Dinucleotide > C22H29N6O14P2+ > 663.445 > 663.1217 > [[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate > InChI=1/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/p+1/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1/fC22H29N6O14P2/h34,36H,23H2/q+1 > CC(=O)C1=C[N+](=CC=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O > CC(=O)C1=C[N+](=CC=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O $$$$ SDF file of DB03970 (6,7-Dihydro-5h-Cyclopenta[D]Imidazo[2,1-B]Thiazol-2-Yl]-4,7-Dihydro[1,4]Thiazepine-3,6-Dicarboxylic Acid 24 27 0 0 0 0 999 V2000 3.2102 -1.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 -0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 -0.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 -0.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 0.2121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -0.2004 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9559 -0.9437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 0.2121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -0.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 -0.8679 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 -0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -0.8679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 1.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 1.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 1.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 4 0 0 0 0 16 20 4 0 0 0 0 14 21 4 0 0 0 0 11 21 4 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > DB03970 > (6,7-Dihydro-5h-Cyclopenta[D]Imidazo[2,1-B]Thiazol-2-Yl]-4,7-Dihydro[1,4]Thiazepine-3,6-Dicarboxylic Acid > C15H13N3O4S2 > 363.4114 > 363.0347 > 7-{7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid > InChI=1/C15H13N3O4S2/c19-6-7-4-16-11(13(20)21)14(22)24-12(7)8-5-18-9-2-1-3-10(9)23-15(18)17-8/h4-6,12,14,22H,1-3H2,(H,20,21)/t12-,14?/m0/s1/f/h20H > C1CC2=C(C1)SC3=NC(=CN23)C4C(=CN=C(C(S4)O)C(=O)O)C=O > C1CC2=C(C1)SC3=NC(=CN23)[C@@H]4C(=CN=C(C(S4)O)C(=O)O)C=O $$$$ SDF file of DB03971 Acarbose Derived Hexasaccharide 66 71 0 0 0 0 999 V2000 0.2057 -2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 -1.7688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9202 -1.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -0.5313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6346 -0.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -0.5313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3491 -1.3563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6346 -1.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0636 -1.7688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0636 -2.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -1.3563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4925 -1.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 -2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 -3.0063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2070 -3.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 -4.2438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9214 -5.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6359 -3.8313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3504 -4.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6359 -3.0063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3504 -2.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 -2.5938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9214 -1.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0636 -0.1188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0636 0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 1.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 -0.1188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2057 0.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 -0.5313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2233 -0.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 -1.3563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2233 -1.7688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 -1.3563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9377 -0.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 -0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 0.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 1.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 -0.5312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0811 -0.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0811 0.7063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3667 1.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 1.9438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6522 2.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 1.9437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0811 2.3563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0811 3.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 3.5938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6522 3.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 3.5938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2233 3.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2233 2.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 4.4188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2233 4.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 4.8313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6522 5.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 4.4188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0811 4.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 1.9438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.5101 2.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 1.1188 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.5101 0.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 -1.3562 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0811 -1.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 -1.7688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6522 -2.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 48 57 1 0 0 0 0 57 58 1 0 0 0 0 46 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 41 61 1 0 0 0 0 61 62 1 0 0 0 0 39 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 34 65 1 0 0 0 0 65 66 1 0 0 0 0 M END > DB03971 > Acarbose Derived Hexasaccharide > C37H63NO28 > 969.886 > 969.3537 > (2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol > InChI=1/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-/m1/s1 > CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)O)O)O)O)CO)O)O)NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)CO > C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)CO $$$$ SDF file of DB03972 2-Amino-4h-1,3-Benzoxathiin-4-Ol 12 13 0 0 0 0 999 V2000 1.9053 0.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.4812 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4763 0.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.7562 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4763 -1.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.3438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 12 1 0 0 0 0 M END > DB03972 > 2-Amino-4h-1,3-Benzoxathiin-4-Ol > C8H9NO2S > 183.2276 > 183.0354 > (2S)-2-amino-4H-1,3-benzoxathiin-4-ol > InChI=1/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7?,8-/m0/s1 > C1=CC=C2C(=C1)C(SC(O2)N)O > C1=CC=C2C(=C1)C(S[C@H](O2)N)O $$$$ SDF file of DB03973 3-{2,6,8-Trioxo-9-[(2r,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate 29 30 0 0 0 0 999 V2000 -0.8655 -4.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -4.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -3.3245 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3753 -3.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -2.7114 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7906 -2.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 -1.9268 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0782 -1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 -1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -0.5290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 0.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 0.8058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 1.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 2.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 2.7181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 3.5028 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 3.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 3.2478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 4.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 0.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -0.6866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 -0.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 0.5509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 1.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > DB03973 > 3-{2,6,8-Trioxo-9-[(2r,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate > C13H21N4O11P > 440.2998 > 440.0944 > 3-[2,6,8-trioxo-9-[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate > InChI=1/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7-,9-/m1/s1/f/h14-15,25-26H > C(CN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O)COP(=O)(O)O > C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@H]([C@@H](CO)O)O)O)COP(=O)(O)O $$$$ SDF file of DB03974 L-Homoarginine 13 12 0 0 0 0 999 V2000 -1.7063 -0.8444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -0.0211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9141 0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2275 -0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 0.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6245 -0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 -1.1189 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3639 0.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 1.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 0.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 1 9 1 M END > DB03974 > L-Homoarginine > C7H17N4O2+ > 189.2355 > 189.1352 > [N'-[(5S)-5-amino-6-hydroxy-6-oxohexyl]carbamimidoyl]azanium > InChI=1/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1/fC7H17N4O2/h12H,9H2,10H3/q+1/b11-7+ > C(CCN=C([NH3+])N)CC(C(=O)O)N > C(CCN=C([NH3+])N)C[C@@H](C(=O)O)N $$$$ SDF file of DB03975 Mercuribenzoic Acid 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 M END > DB03975 > Mercuribenzoic Acid > C7H5HgO2 > 321.7034 > 322.9996 > (4-carboxyphenyl)mercury > InChI=1/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/f/h8H;/rC7H5HgO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/f/h9H > C1=CC(=CC=C1C(=O)O)[Hg] > C1=CC(=CC=C1C(=O)O)[Hg] $$$$ SDF file of DB03976 Phosphorylisopropane 8 7 0 0 0 0 999 V2000 0.5577 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 -0.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -0.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 -0.2229 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 -1.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 0.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -0.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 M END > DB03976 > Phosphorylisopropane > C3H10O4P+ > 141.0829 > 141.0317 > trihydroxy-propan-2-yloxyphosphanium > InChI=1/C3H10O4P/c1-3(2)7-8(4,5)6/h3-6H,1-2H3/q+1 > CC(C)O[P+](O)(O)O > CC(C)O[P+](O)(O)O $$$$ SDF file of DB03977 N-Trimethyllysine 13 12 0 0 0 0 999 V2000 -2.8512 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 0.1727 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3914 0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 0.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 -0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 -0.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 0.0707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6273 0.8872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -1.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9238 -0.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 1 2 1 M END > DB03977 > N-Trimethyllysine > C9H21N2O2+ > 189.2752 > 189.1603 > [(5S)-5-amino-6-hydroxy-6-oxohexyl]-trimethylazanium > InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/fC9H21N2O2/h12H/q+1 > C[N+](C)(C)CCCCC(C(=O)O)N > C[N+](C)(C)CCCC[C@@H](C(=O)O)N $$$$ SDF file of DB03978 Tyrosinal 12 12 0 0 0 0 999 V2000 1.0717 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > DB03978 > Tyrosinal > C9H11NO2 > 165.1891 > 165.079 > (2S)-2-amino-3-(4-hydroxyphenyl)propanal > InChI=1/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1 > C1=CC(=CC=C1CC(C=O)N)O > C1=CC(=CC=C1C[C@@H](C=O)N)O $$$$ SDF file of DB03979 1-[Glycerolylphosphonyl]-2-[8-(2-Hexyl-Cyclopropyl)-Octanal-1-Yl]-3-[Hexadecanal-1-Yl]-Glycerol 50 50 0 0 0 0 999 V2000 -12.8180 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1084 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3892 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6796 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9603 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2507 0.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5315 0.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8219 0.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1026 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3930 0.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6738 0.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9642 0.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2449 0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 1.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 0.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 0.5263 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0512 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 -0.7028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7801 -1.5277 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.6050 -1.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 -1.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -2.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 -2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -3.5984 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8089 -4.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 -4.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -4.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 0.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 0.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -0.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8993 0.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 0.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7570 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4666 1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1858 0.6096 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6066 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0108 0.6193 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.7204 1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4396 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1492 1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8684 0.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5781 1.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2973 0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 20 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 M END > DB03979 > 1-[Glycerolylphosphonyl]-2-[8-(2-Hexyl-Cyclopropyl)-Octanal-1-Yl]-3-[Hexadecanal-1-Yl]-Glycerol > C36H69O8P > 660.902 > 660.473 > [(2R)-2-[8-[(1S,2R)-2-hexylcyclopropyl]octanoyloxy]-3-phosphonooxypropyl] hexadecanoate > InChI=1/C36H69O8P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-35(37)42-30-34(31-43-45(39,40)41)44-36(38)28-24-20-17-18-22-26-33-29-32(33)25-21-8-6-4-2/h32-34H,3-31H2,1-2H3,(H2,39,40,41)/t32-,33+,34-/m1/s1/f/h39-40H > CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC1CC1CCCCCC > CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC[C@H]1C[C@H]1CCCCCC $$$$ SDF file of DB03980 4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole 23 26 0 0 0 0 999 V2000 1.7032 -1.2879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 0.1098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 0.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 0.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 -0.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 1.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 2.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 2.0925 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1958 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 0.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 -1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 -2.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 -3.2096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 9 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 8 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 4 0 0 0 0 17 23 4 0 0 0 0 M END > DB03980 > 4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole > C17H16FN5 > 309.3408 > 309.139 > 4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine > InChI=1/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)/f/h19H2 > C1CC1CN2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F > C1CC1CN2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F $$$$ SDF file of DB03981 1,4-Dideoxy-5-Dehydro-O2-Sulfo-Glucuronic Acid 15 15 0 0 0 0 999 V2000 0.3811 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -0.7700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0955 -0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 0.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -0.3575 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0479 -0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -0.3575 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 -1.0720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 0.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 0.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 1.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB03981 > 1,4-Dideoxy-5-Dehydro-O2-Sulfo-Glucuronic Acid > C6H8O8S > 240.1879 > 239.994 > (4S,5S)-4-hydroxy-5-sulfooxy-5,6-dihydro-4H-pyran-2-carboxylic acid > InChI=1/C6H8O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h1,3,5,7H,2H2,(H,8,9)(H,10,11,12)/t3-,5-/m0/s1/f/h8,10H > C1C(C(C=C(O1)C(=O)O)O)OS(=O)(=O)O > C1[C@@H]([C@H](C=C(O1)C(=O)O)O)OS(=O)(=O)O $$$$ SDF file of DB03982 Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid 25 27 0 0 0 0 999 V2000 0.4770 -1.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 -1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -1.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -0.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -0.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 -1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -1.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -1.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -2.6676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 2.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 2.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 6 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 16 25 4 0 0 0 0 20 25 4 0 0 0 0 M END > DB03982 > Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid > C19H13NO5 > 335.3102 > 335.0794 > 2-(naphthalen-1-yl-oxaloamino)benzoic acid > InChI=1/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)/f/h22,24H > C1=CC=C2C(=C1)C=CC=C2N(C3=CC=CC=C3C(=O)O)C(=O)C(=O)O > C1=CC=C2C(=C1)C=CC=C2N(C3=CC=CC=C3C(=O)O)C(=O)C(=O)O $$$$ SDF file of DB03983 (Molybdopterin-S,S)-Dioxo-Thio-Molybdenum(V) 28 31 0 0 0 0 999 V2000 -2.9083 -2.8890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 -2.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 -1.7243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 -1.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 -1.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 -1.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 -0.5610 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6363 -0.1371 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3603 -0.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 0.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0878 1.0898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3786 1.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 2.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 3.1301 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 3.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5975 3.0747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 3.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7938 0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7938 -0.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -0.3958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 0.2769 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 -0.4521 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 1.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 0.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 0.9358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -2.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 -3.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -2.9948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 18 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 2 28 1 0 0 0 0 M END > DB03983 > (Molybdopterin-S,S)-Dioxo-Thio-Molybdenum(V) > C10H12MoN5O8PS2 > 521.2747 > 522.8919 > (5aS,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-1,5,5a,8,9a,10-hexahydropyrano[5,6-g]pteridine-6,7-dithiolate; dioxomolybdenum > InChI=1/C10H14N5O6PS2.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-2/t2-,3-,9-;;;/m1.../s1/fC10H12N5O6PS2.Mo.2O/h23-24h,13-14,17-18H,11H2;;;/q-2;m;;/rC10H14N5O6PS2.MoO2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;2-1-3/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);/q;+2/p-2/t2-,3-,9-;/m1./s1/fC10H12N5O6PS2.MoO2/h23-24h,13-14,17-18H,11H2;/q-2;m > C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)[S-])[S-])OP(=O)(O)O.O=[Mo+2]=O > C([C@@H]1C(=C([C@@H]2[C@@H](O1)NC3=C(N2)C(=O)N=C(N3)N)[S-])[S-])OP(=O)(O)O.O=[Mo+2]=O $$$$ SDF file of DB03984 Morpholine-4-Carboxylic Acid [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide 32 34 0 0 0 0 999 V2000 0.2937 2.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 1.2891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1352 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 2.5266 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 2.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 3.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 4.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 5.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 5.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 5.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 4.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0082 0.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 -0.7734 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4208 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 -2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 -3.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 -3.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 -2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0082 -1.1859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0082 -2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 -2.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -2.4234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -3.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 -3.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 -2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 0 0 0 0 M END > DB03984 > Morpholine-4-Carboxylic Acid [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide > C24H29N3O4S > 455.5698 > 455.1879 > N-[(2S)-1-oxo-1-[[(2R)-1-oxo-3-(phenylmethylsulfanyl)propan-2-yl]amino]-3-phenylpropan-2-yl]morpholine-4-carboxamide > InChI=1/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1/f/h25-26H > C1COCCN1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CSCC3=CC=CC=C3)C=O > C1COCCN1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CSCC3=CC=CC=C3)C=O $$$$ SDF file of DB03985 R-azabisabolene 41 41 0 1 0 0 0 0 0999 V2000 4.5981 0.0000 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 M CHG 1 1 1 M END > DB03985 > R-azabisabolene > C14H26N+ > 208.3629 > 208.2065 > methyl-[(1S)-4-methyl-1-cyclohex-3-enyl]-(4-methylpent-3-enyl)azanium > InChI=1/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m1/s1/fC14H26N/h15H/q+1 > CC1=CCC(CC1)[NH+](C)CCC=C(C)C > CC1=CC[C@H](CC1)[NH+](C)CCC=C(C)C $$$$ SDF file of DB03986 6-Methyl-Formycin A 20 22 0 0 0 0 999 V2000 -2.5548 -1.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -1.3881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -0.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 -0.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 -0.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 -1.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 -1.6430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 -0.9756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 0.4765 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4128 0.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 1.5564 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0803 2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 1.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 1.8113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3733 2.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 1.1439 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6817 1.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 -1.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 -2.6256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 4 0 0 0 0 2 19 4 0 0 0 0 19 20 1 0 0 0 0 M END > DB03986 > 6-Methyl-Formycin A > C11H16N5O4+ > 282.2758 > 282.1202 > (2S,3R,4S,5R)-2-(7-amino-6-methyl-2H-pyrazolo[4,5-d]pyrimidin-6-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol > InChI=1/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H2,12,14,15)/p+1/t4-,8-,9-,10+/m1/s1/fC11H16N5O4/h14H,12H2/q+1 > C[N+]1=C(C2=NNC(=C2N=C1)C3C(C(C(O3)CO)O)O)N > C[N+]1=C(C2=NNC(=C2N=C1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N $$$$ SDF file of DB03987 2,4-Diamino-6-[N-(3',5'-Dimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine 25 27 0 0 0 0 999 V2000 3.3151 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -0.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 -0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 -0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 0.3630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 2.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 2.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 2.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 0.7755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 -0.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 -1.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -2.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -2.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 -3.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -1.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 12 19 4 0 0 0 0 19 20 4 0 0 0 0 9 20 4 0 0 0 0 5 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 4 0 0 0 0 3 25 4 0 0 0 0 M END > DB03987 > 2,4-Diamino-6-[N-(3',5'-Dimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine > C17H20N6O2 > 340.3797 > 340.1648 > N6-[(3,5-dimethoxyphenyl)methyl]-N6-methylpyrido[5,6-e]pyrimidine-2,4,6-triamine > InChI=1/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)/f/h18-19H2 > CN(CC1=CC(=CC(=C1)OC)OC)C2=CN=C3C(=C2)C(=NC(=N3)N)N > CN(CC1=CC(=CC(=C1)OC)OC)C2=CN=C3C(=C2)C(=NC(=N3)N)N $$$$ SDF file of DB03988 2,6-Diamino-Hexanoic Acid Amide 10 9 0 0 0 0 999 V2000 -0.8680 -0.9632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -0.1409 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0543 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -0.0235 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4784 0.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 1.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 -0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M CHG 1 7 1 M END > DB03988 > 2,6-Diamino-Hexanoic Acid Amide > 5-amino-5-carbamoylpentan-1-aminium $$$$ SDF file of DB03989 D-Allopyranose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB03989 > D-Allopyranose > C6H12O6 > 180.1559 > 180.0634 > (2R,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol > InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 > C(C1C(C(C(C(O1)O)O)O)O)O > C([C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O $$$$ SDF file of DB03990 4'-Nitrophenyl-3i-Thiolaminaritrioside 43 46 0 0 0 0 999 V2000 1.0800 -4.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 -2.7628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0800 -2.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 -1.5253 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7945 -1.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 -2.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 -2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9379 -2.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9379 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 -1.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 -2.7628 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3668 -2.3503 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6524 -3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 -1.1128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3655 -0.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 -1.5253 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0634 -1.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0634 -0.2878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3489 0.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 0.9497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3655 1.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0634 1.3622 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0634 2.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 0.9497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4923 1.3622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 2.1872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7779 2.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 3.4247 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0634 3.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 3.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 3.8372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4923 4.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2068 3.4247 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9213 3.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2068 2.5997 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9213 2.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 0.1247 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4923 -0.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 -2.3503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0634 -2.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 29 38 1 0 0 0 0 38 39 1 0 0 0 0 27 40 1 0 0 0 0 20 40 1 0 0 0 0 40 41 1 0 0 0 0 18 42 1 0 0 0 0 3 42 1 0 0 0 0 42 43 1 0 0 0 0 M CHG 2 13 1 14 -1 M END > DB03990 > 4'-Nitrophenyl-3i-Thiolaminaritrioside > C12H22O10S > 358.3621 > 358.0934 > (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]sulfanyloxane-3,4,5-triol > InChI=1/C12H22O10S/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11-,12+/m1/s1 > C(C1C(C(C(C(O1)O)O)SC2C(C(C(C(O2)CO)O)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O $$$$ SDF file of DB03991 2-Deoxy-2,3-Dehydro-N-Acetyl-Neuraminic Acid 20 20 0 0 0 0 999 V2000 -0.3919 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -1.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -2.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 -1.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 -0.4895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4496 -0.0770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1640 -0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 0.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -0.0770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6938 -0.4895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6938 -1.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -0.0770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4083 0.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -0.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 1.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 2.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 2.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > DB03991 > 2-Deoxy-2,3-Dehydro-N-Acetyl-Neuraminic Acid > C11H17NO8 > 291.2546 > 291.0954 > (4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-5,6-dihydro-4H-pyran-2-carboxylic acid > InChI=1/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1/f/h12,18H > CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)O > CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O $$$$ SDF file of DB03992 3-(Benzoylamino)-L-Alanine 15 15 0 0 0 0 999 V2000 1.5718 -1.0175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.4300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1429 -1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 2.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -2.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -2.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB03992 > 3-(Benzoylamino)-L-Alanine > 2-amino-3-(phenylformamido)propanoic acid $$$$ SDF file of DB03993 4-Methyl Valeric Acid 8 7 0 0 0 0 999 V2000 0.9463 1.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB03993 > 4-Methyl Valeric Acid > C6H12O2 > 116.1583 > 116.0837 > 4-methylpentanoic acid > InChI=1/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/f/h7H > CC(C)CCC(=O)O > CC(C)CCC(=O)O $$$$ SDF file of DB03994 Ethanolamine 4 3 0 0 0 0 999 V2000 -1.0717 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > DB03994 > Ethanolamine > C2H7NO > 61.0831 > 61.0528 > 2-aminoethanol > InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2 > C(CO)N > C(CO)N $$$$ SDF file of DB03995 Cyclo-Hepta-Amylose 77 84 0 0 0 0 999 V2000 5.2002 -1.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 -1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 -0.2755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8813 0.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3062 1.2068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8428 2.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 3.1368 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5406 3.2449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3506 3.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 3.8795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6839 4.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 4.2334 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5202 4.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 3.7579 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6341 4.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 5.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9192 4.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 4.3244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5294 4.8231 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1433 5.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 4.7681 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1600 5.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 3.9795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9262 4.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 3.9048 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3855 4.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8349 4.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 3.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 2.4432 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0331 2.5838 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9894 3.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5088 1.9215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.9973 2.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 0.9631 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.8277 1.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7882 1.3667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3845 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2664 0.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 -0.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 -1.2597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4429 -1.6597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.0175 -1.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -2.4483 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.0438 -2.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 -2.9657 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9967 -2.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -2.1568 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8753 -3.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5643 -3.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4438 -3.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -4.0004 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3192 -4.5868 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1806 -4.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -4.8739 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1580 -5.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -4.5312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0066 -5.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 -3.9887 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7131 -4.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -5.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 -4.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -3.6051 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3451 -4.1767 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2651 -5.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 -3.8035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5384 -4.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 -2.8053 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7725 -3.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 -2.8558 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0604 -2.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 -3.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -1.8127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 -0.6417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4987 -0.0912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6816 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 0.7848 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9442 1.3475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 29 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 40 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 45 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 51 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 56 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 62 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 67 72 1 0 0 0 0 72 73 1 0 0 0 0 3 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 5 76 1 0 0 0 0 76 77 1 0 0 0 0 M END > DB03995 > Cyclo-Hepta-Amylose > C42H70O35 > 1134.9842 > 1134.3698 > 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol > InChI=1/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 > C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O > C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O $$$$ SDF file of DB03996 3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol 37 39 0 1 0 0 0 0 0999 V2000 6.9923 1.1046 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -0.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -3.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.3626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 1.3136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3122 0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 1.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -1.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -1.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 3.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -2.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -2.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1733 2.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7721 3.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 3.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -0.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -0.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 0.6148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 -1.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -1.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 3.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -3.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 1.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.2619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 1.1834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -3.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7899 2.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 4.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1310 4.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 -3.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 1 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > DB03996 > 3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol > C17H15ClN2O2 > 314.7662 > 314.0822 > 1-[(5S)-3-(2-chlorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone > InChI=1/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3/t17-/m0/s1 > CC(=O)N1C(CC(=N1)C2=CC=CC=C2Cl)C3=CC(=CC=C3)O > CC(=O)N1[C@@H](CC(=N1)C2=CC=CC=C2Cl)C3=CC(=CC=C3)O $$$$ SDF file of DB03997 Phosphoric Acid Mono-[2-Amino-3-(3h-Imidazol-4-Yl)-Propyl]Ester 14 14 0 0 0 0 999 V2000 0.2349 -0.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -0.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7489 0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3472 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 -0.1121 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 -0.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 0.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -0.4346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 0.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 10 14 4 0 0 0 0 M END > DB03997 > Phosphoric Acid Mono-[2-Amino-3-(3h-Imidazol-4-Yl)-Propyl]Ester > C6H12N3O4P > 221.1509 > 221.0565 > [2-amino-3-(3H-imidazol-4-yl)propyl] dihydrogen phosphate > InChI=1/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/f/h9-11H > C1=C(NC=N1)CC(COP(=O)(O)O)N > C1=C(NC=N1)CC(COP(=O)(O)O)N $$$$ SDF file of DB03998 [2-(Methyleneamine)-4-(4-Hydroxy-Benzylidine)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde 19 20 0 0 0 0 999 V2000 -0.7012 -2.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 -1.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -0.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 0.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 -0.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 -0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 -0.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 0.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 1.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 -0.0618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5457 0.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 7 13 4 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > DB03998 > [2-(Methyleneamine)-4-(4-Hydroxy-Benzylidine)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde > C13H13N3O3 > 259.2606 > 259.0957 > 2-[(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde > NCC1=NC(=Cc2ccc(O)cc2)C(=O)N1CC=O > NCC1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC=O $$$$ SDF file of DB03999 Butylphosphonate 8 7 0 0 0 0 999 V2000 2.0346 0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3722 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -0.0410 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 -0.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 0.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 0.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 M END > DB03999 > Butylphosphonate > C4H11O3P > 138.1021 > 138.0446 > butylphosphonic acid > InChI=1/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)/f/h5-6H > CCCCP(=O)(O)O > CCCCP(=O)(O)O $$$$ SDF file of DB04000 Bromo-Willardiine 15 15 0 0 0 0 999 V2000 1.1432 -0.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.1825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2858 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 1.7050 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 0.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB04000 > Bromo-Willardiine > C7H8BrN3O4 > 278.0601 > 276.9698 > (2S)-2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid > InChI=1/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1/f/h10,13H > C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)Br > C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)Br $$$$ SDF file of DB04001 6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid 18 19 0 0 0 0 999 V2000 2.2614 1.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 2.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 0.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3109 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 0.2091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 -1.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3109 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 -0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -2.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 7 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > DB04001 > 6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid > C11H8N2O5 > 248.1916 > 248.0433 > 6-(oxaloamino)-1H-indole-5-carboxylic acid > InChI=1/C11H8N2O5/c14-9(11(17)18)13-8-4-7-5(1-2-12-7)3-6(8)10(15)16/h1-4,12H,(H,13,14)(H,15,16)(H,17,18)/f/h13,15,17H > C1=CNC2=CC(=C(C=C21)C(=O)O)NC(=O)C(=O)O > C1=CNC2=CC(=C(C=C21)C(=O)O)NC(=O)C(=O)O $$$$ SDF file of DB04002 4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide 20 20 0 0 0 0 999 V2000 0.1463 -3.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -3.1969 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 -3.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -4.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 2.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 3.8156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 4.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 5.0531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > DB04002 > 4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide > C12H19N3O3S2 > 317.4276 > 317.0868 > 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide > InChI=1/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)/f/h15H,13H2 > C1=CC(=CC=C1C(=O)NCCCCNCS)S(=O)(=O)N > C1=CC(=CC=C1C(=O)NCCCCNCS)S(=O)(=O)N $$$$ SDF file of DB04003 (4-{2-Acetylamino-2-[1-(3-Carbamoyl-4-Cyclohexylmethoxy-Phenyl)-Ethylcarbamoyl}-Ethyl}-2-Phosphono-Phenoxy)-Acetic Acid 43 45 0 0 0 0 999 V2000 -1.1701 -2.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 -1.6474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4556 -0.8224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -0.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 -0.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 0.4151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8846 0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 1.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 2.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 2.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 3.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 4.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 4.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 5.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 5.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 5.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 2.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 2.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 3.3026 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 2.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 4.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0280 3.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 0.8276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 1.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 2.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 -2.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 -2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -3.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 -2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 -3.2974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 -4.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -4.5349 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1167 -5.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 -5.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 -5.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 -4.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 -4.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 -2.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -1.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 -1.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 -0.8224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -2.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 11 17 4 0 0 0 0 17 18 4 0 0 0 0 8 18 4 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 2 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 30 39 4 0 0 0 0 39 40 4 0 0 0 0 27 40 4 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 M END > DB04003 > (4-{2-Acetylamino-2-[1-(3-Carbamoyl-4-Cyclohexylmethoxy-Phenyl)-Ethylcarbamoyl}-Ethyl}-2-Phosphono-Phenoxy)-Acetic Acid > C29H38N3O10P > 619.5999 > 619.2295 > 2-[4-[(2S)-2-acetamido-3-[[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]amino]-3-oxopropyl]-2-phosphonophenoxy]acetic acid > InChI=1/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/t17-,23-/m0/s1/f/h31-32,34,38-39H,30H2 > CC(C1=CC(=C(C=C1)OCC2CCCCC2)C(=O)N)NC(=O)C(CC3=CC(=C(C=C3)OCC(=O)O)P(=O)(O)O)NC(=O)C > C[C@@H](C1=CC(=C(C=C1)OCC2CCCCC2)C(=O)N)NC(=O)[C@H](CC3=CC(=C(C=C3)OCC(=O)O)P(=O)(O)O)NC(=O)C $$$$ SDF file of DB04004 2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One 20 21 0 0 0 0 999 V2000 0.8574 -3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -3.0525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 -3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -0.9900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 1.8975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 1.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 8 19 4 0 0 0 0 13 19 4 0 0 0 0 17 20 1 0 0 0 0 M END > DB04004 > 2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One > C13H19N5OS > 293.3879 > 293.131 > 2,6-diamino-8-(2-dimethylaminoethylsulfanylmethyl)-1H-quinazolin-4-one > InChI=1/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)/f/h16H,15H2 > CN(C)CCSCC1=C2C(=CC(=C1)N)C(=O)N=C(N2)N > CN(C)CCSCC1=C2C(=CC(=C1)N)C(=O)N=C(N2)N $$$$ SDF file of DB04005 Uridine 5'-Triphosphate 29 30 0 0 0 0 999 V2000 0.6161 -2.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -1.7881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6557 -1.5331 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3231 -2.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 -0.7081 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8711 -0.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3862 -1.1206 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4388 -1.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -0.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 -0.4062 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.6763 -1.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 0.4188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 -0.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 0.3083 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.6283 -0.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 1.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 1.7372 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6283 2.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 1.3247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 2.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 -0.2232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 -0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3255 1.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 1.0822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2369 0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 0.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > DB04005 > Uridine 5'-Triphosphate > C9H15N2O15P3 > 484.1411 > 483.9685 > [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate > InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17,19,21H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O $$$$ SDF file of DB04006 [2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone 28 31 0 0 0 0 999 V2000 3.1049 0.8016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 1.4691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 1.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 0.3891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 -0.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -1.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 -1.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 -2.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -2.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -0.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 1.6266 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 1.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2764 1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2764 0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 -0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 -0.8484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 21 27 4 0 0 0 0 27 28 1 0 0 0 0 M END > DB04006 > [2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone > C21H13F2N3O2 > 377.3436 > 377.0976 > [2-amino-6-(2,6-difluorobenzoyl)imidazo[3,2-a]pyridin-3-yl]-phenylmethanone > InChI=1/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2 > C1=CC=C(C=C1)C(=O)C2=C(N=C3N2C=C(C=C3)C(=O)C4=C(C=CC=C4F)F)N > C1=CC=C(C=C1)C(=O)C2=C(N=C3N2C=C(C=C3)C(=O)C4=C(C=CC=C4F)F)N $$$$ SDF file of DB04007 Bromo-WR99210 22 23 0 0 0 0 999 V2000 2.7769 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -0.2283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 0.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9621 1.0092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 1.0092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 0.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 1.0092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 -0.2283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.6408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -0.6408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 0.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1826 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 0.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 1.0092 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1826 -0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 16 22 4 0 0 0 0 M END > DB04007 > Bromo-WR99210 > C14H20BrN5O2 > 370.2449 > 369.08 > 1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine > InChI=1/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)/f/h16-17H2 > CC1(N=C(N=C(N1OCCCOC2=CC=C(C=C2)Br)N)N)C > CC1(N=C(N=C(N1OCCCOC2=CC=C(C=C2)Br)N)N)C $$$$ SDF file of DB04008 Bis(5-Amidino-Benzimidazolyl)Methane Zinc 26 29 0 0 0 0 999 V2000 3.5618 -2.7251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 -1.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 -1.4876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8474 -1.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8474 -0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 -0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -0.4077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 -1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 -1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 0.3930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 1.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 2.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 1.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 -0.2744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 -0.8875 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 3.4201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 3.4201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -1.7425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 -1.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -1.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 4 0 0 0 0 11 19 4 0 0 0 0 19 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 9 24 4 0 0 0 0 24 25 4 0 0 0 0 7 25 4 0 0 0 0 25 26 4 0 0 0 0 4 26 4 0 0 0 0 M END > DB04008 > Bis(5-Amidino-Benzimidazolyl)Methane Zinc > C17H16N8Zn > 397.7715 > 396.0789 > 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide; zinc > InChI=1/C17H16N8.Zn/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15;/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25);/f/h18,20,24-25H,19,21H2;/b18-16-,20-17-; > C1=CC2=C(C=C1C(=N)N)NC(=N2)CC3=NC4=C(N3)C=C(C=C4)C(=N)N.[Zn] > C1=CC2=C(C=C1C(=N)N)NC(=N2)CC3=NC4=C(N3)C=C(C=C4)C(=N)N.[Zn] $$$$ SDF file of DB04009 Dimethyl Propionate Ester Heme 45 52 0 0 0 0 999 V2000 4.2909 -1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -1.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 -0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 0.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 1.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 2.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 0.5633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 -0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 -0.9091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 -1.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4739 -2.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 -0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 -0.7371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 0.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -0.1504 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 1.1413 -0.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 -1.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 -2.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 2.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 3.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 -2.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 -3.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4313 -1.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -2.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 2.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 1.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 7 24 4 0 0 0 0 24 25 4 0 0 0 0 10 25 4 0 0 0 0 25 26 1 0 0 0 0 13 26 1 0 0 0 0 17 26 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 2 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 18 36 4 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 36 39 4 0 0 0 0 16 39 4 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 41 42 2 0 0 0 0 12 42 1 0 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 2 0 0 0 0 M END > DB04009 > Dimethyl Propionate Ester Heme > C36H36FeN4O4 > 644.5404 > 644.2086 > methyl 3-[10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3,5,7,9,11,13,15,17,19,21(24)-decaen-4-yl]propanoate > InChI=1/C36H36N4O4.Fe/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-4;+4/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-; > CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=C(C(=C([N-]5)C=C1[N-]2)C)C=C)[N-]4)C)C=C)C)CCC(=O)OC)CCC(=O)OC.[Fe+4] > CC/1=C(/C/2=C/C3=C(C(=C([N-]3)\C=C/4\C(=C(/C(=C/C5=C(C(=C([N-]5)\C=C1/[N-]2)C)C=C)/[N-]4)C)C=C)C)CCC(=O)OC)CCC(=O)OC.[Fe+4] $$$$ SDF file of DB04010 2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide 20 22 0 0 0 0 999 V2000 3.4575 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 -0.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 1.0991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 0.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -1.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 -1.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 0.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 -0.2358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 15 19 4 0 0 0 0 11 19 4 0 0 0 0 19 20 4 0 0 0 0 9 20 4 0 0 0 0 M END > DB04010 > 2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide > C15H13N3O2 > 267.2826 > 267.1008 > 2-(3-methoxyphenyl)-1H-benzimidazole-4-carboxamide > InChI=1/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)/f/h17H,16H2 > COC1=CC=CC(=C1)C2=NC3=C(C=CC=C3N2)C(=O)N > COC1=CC=CC(=C1)C2=NC3=C(C=CC=C3N2)C(=O)N $$$$ SDF file of DB04011 2'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole 34 39 0 0 0 0 999 V2000 6.2665 -1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 -0.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8376 0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 0.0932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 -0.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8376 -1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 1.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 1.5856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 0.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1148 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 0.7467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 -0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 -0.4094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 0.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 -0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0870 -0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8015 -0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8015 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0870 -1.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5159 -1.7238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5159 -2.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2304 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 11 15 4 0 0 0 0 15 16 4 0 0 0 0 8 16 4 0 0 0 0 13 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 20 24 4 0 0 0 0 24 25 4 0 0 0 0 17 25 4 0 0 0 0 22 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > DB04011 > 2'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole > C27H29N7 > 451.5661 > 451.2484 > N,N-dimethyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline > InChI=1/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)/f/h30-31H > CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)N(C)C > CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)N(C)C $$$$ SDF file of DB04012 (3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine 27 28 0 0 0 0 999 V2000 1.4554 -2.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 -2.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 -1.0236 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4554 -0.1986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 -0.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 1.0389 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4554 1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 2.2764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 1.4514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 1.0389 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 0.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 1.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 1.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 -0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 -0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 -1.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -2.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 23 24 4 0 0 0 0 18 24 4 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END > DB04012 > (3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine > C18H26N2O5S2 > 414.5394 > 414.1283 > (2S)-4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoic acid > InChI=1/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1/f/h19,22H > CC1=CC=C(C=C1)S(=O)(=O)N2CCSCC2C(=O)NC(CC(C)C)C(=O)O > CC1=CC=C(C=C1)S(=O)(=O)N2CCSC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)O $$$$ SDF file of DB04013 1-Deoxy-1-Methoxycarbamido-Beta-D-Gluco-2-Heptulopyranosonamide 19 19 0 0 0 0 999 V2000 1.7792 -2.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 -1.9163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -1.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -0.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -0.9452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -0.1570 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3972 0.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 1.0805 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1116 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8261 1.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 1.4930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3173 2.3180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 1.0805 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7462 1.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 0.2555 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7462 -0.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 -0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 -1.1281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -1.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > DB04013 > 1-Deoxy-1-Methoxycarbamido-Beta-D-Gluco-2-Heptulopyranosonamide > C9H16N2O8 > 280.2319 > 280.0907 > methyl N-[(2S,3R,4S,5S,6R)-2-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate > InChI=1/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m1/s1/f/h11H,10H2 > COC(=O)NC1(C(C(C(C(O1)CO)O)O)O)C(=O)N > COC(=O)N[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)N $$$$ SDF file of DB04014 Alsterpaullone 22 25 0 0 0 0 999 V2000 2.8653 -1.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -0.4175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 -0.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 1.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 0.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 -0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 -1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 -1.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 -2.2036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 -0.9885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9146 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7241 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4479 1.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 9 20 1 0 0 0 0 15 20 4 0 0 0 0 10 21 4 0 0 0 0 7 21 4 0 0 0 0 21 22 4 0 0 0 0 4 22 4 0 0 0 0 M END > DB04014 > Alsterpaullone > C16H11N3O3 > 293.2768 > 293.08 > InChI=1/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)/f/h17H > C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)[N+](=O)[O-] > C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)[N+](=O)[O-] $$$$ SDF file of DB04015 Methionine Phosphinate 9 8 0 0 0 0 999 V2000 2.3816 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.2292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4763 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.2292 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.1908 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB04015 > Methionine Phosphinate > C4H11NO2PS+ > 168.1744 > 168.0248 > [(1R)-1-amino-3-methylsulfanylpropyl]-hydroxy-oxophosphanium > InChI=1/C4H10NO2PS/c1-9-3-2-4(5)8(6)7/h4H,2-3,5H2,1H3/p+1/t4-/m1/s1/fC4H11NO2PS/h6H/q+1 > CSCCC(N)[P+](=O)O > CSCC[C@H](N)[P+](=O)O $$$$ SDF file of DB04016 2-[3-({Methyl[1-(2-Naphthoyl)Piperidin-4-Yl]Amino}Carbonyl)-2-Naphthyl]-1-(1-Naphthyl)-2-Oxoethylphosphonic Acid 84 90 0 1 0 0 0 0 0999 V2000 8.1142 -4.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6142 -4.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6142 -3.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9802 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8462 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8462 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7402 -0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7402 -2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 5.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6462 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2921 -5.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6462 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 6.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -6.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3002 -6.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 7.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -7.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5942 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9927 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9146 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9146 2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4242 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6511 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7851 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7330 0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7330 -3.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 5.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8254 -5.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1820 -0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1820 -2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 6.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9596 -6.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9242 -5.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8383 -6.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 6.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 7.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3957 -7.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 23 2 0 0 0 0 5 79 1 0 0 0 0 6 80 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 50 1 0 0 0 0 11 13 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 14 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 26 2 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 23 1 6 0 0 0 21 29 1 0 0 0 0 21 62 1 0 0 0 0 22 25 1 0 0 0 0 22 63 1 0 0 0 0 24 27 1 0 0 0 0 24 64 1 0 0 0 0 25 27 1 0 0 0 0 25 34 2 0 0 0 0 26 30 1 0 0 0 0 26 65 1 0 0 0 0 27 35 2 0 0 0 0 28 32 2 0 0 0 0 28 66 1 0 0 0 0 29 31 1 0 0 0 0 29 36 2 0 0 0 0 30 33 1 0 0 0 0 30 38 2 0 0 0 0 31 37 1 0 0 0 0 31 40 2 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 33 44 2 0 0 0 0 34 39 1 0 0 0 0 34 68 1 0 0 0 0 35 41 1 0 0 0 0 35 70 1 0 0 0 0 36 42 1 0 0 0 0 36 69 1 0 0 0 0 37 43 1 0 0 0 0 37 45 2 0 0 0 0 38 46 1 0 0 0 0 38 71 1 0 0 0 0 39 41 2 0 0 0 0 39 73 1 0 0 0 0 40 47 1 0 0 0 0 40 72 1 0 0 0 0 41 75 1 0 0 0 0 42 43 2 0 0 0 0 42 74 1 0 0 0 0 43 76 1 0 0 0 0 44 48 1 0 0 0 0 44 77 1 0 0 0 0 45 49 1 0 0 0 0 45 78 1 0 0 0 0 46 48 2 0 0 0 0 46 82 1 0 0 0 0 47 49 2 0 0 0 0 47 81 1 0 0 0 0 48 83 1 0 0 0 0 49 84 1 0 0 0 0 M END > DB04016 > 2-[3-({Methyl[1-(2-Naphthoyl)Piperidin-4-Yl]Amino}Carbonyl)-2-Naphthyl]-1-(1-Naphthyl)-2-Oxoethylphosphonic Acid > C40H35N2O6P > 670.6895 > 670.2233 > [(1R)-2-[3-[methyl-[1-(naphthalene-2-carbonyl)piperidin-4-yl]carbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid > InChI=1/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/t38-/m1/s1/f/h46-47H > CN(C1CCN(CC1)C(=O)C2=CC3=CC=CC=C3C=C2)C(=O)C4=CC5=CC=CC=C5C=C4C(=O)C(C6=CC=CC7=CC=CC=C76)P(=O)(O)O > CN(C1CCN(CC1)C(=O)C2=CC3=CC=CC=C3C=C2)C(=O)C4=CC5=CC=CC=C5C=C4C(=O)[C@@H](C6=CC=CC7=CC=CC=C76)P(=O)(O)O $$$$ SDF file of DB04017 N-Methyl-N-Propargyl-3-(2,4-Dichlorophenoxy)Propylamine 17 17 0 0 0 0 999 V2000 0.1261 -2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -2.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -1.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 -0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 0.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 2.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 3.6397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 2.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0173 1.1647 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -3.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -4.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 7 13 4 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 M END > DB04017 > N-Methyl-N-Propargyl-3-(2,4-Dichlorophenoxy)Propylamine > C13H15Cl2NO > 272.1703 > 271.0531 > N-[3-(2,4-dichlorophenoxy)propyl]-N-methylprop-2-yn-1-amine > InChI=1/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3 > CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C > CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C $$$$ SDF file of DB04018 S-Isopropyl-Isothiourea 7 6 0 0 0 0 999 V2000 0.7145 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4714 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB04018 > S-Isopropyl-Isothiourea > C4H10N2S > 118.2006 > 118.0565 > propan-2-ylsulfanylmethanimidamide > InChI=1/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)/f/h5H,6H2/b5-4- > CC(C)SC(=N)N > CC(C)SC(=N)N $$$$ SDF file of DB04020 4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol 33 36 0 0 0 0 999 V2000 -2.5548 -3.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 0.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 0.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 0.7375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 -2.9750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 1.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 1.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 3.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 4.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2692 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2692 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 16 22 4 0 0 0 0 11 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 9 25 4 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 5 32 4 0 0 0 0 32 33 4 0 0 0 0 2 33 4 0 0 0 0 M END > DB04020 > 4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol > C24H29ClN6OS > 485.0447 > 484.1812 > 4-[2-[[4-[3-(4-chloro-1-cyclohexa-2,5-dienylidene)propylsulfanyl]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol > InChI=1/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h2-10,20,26,32H,1,11-17H2,(H,27,28,29,30)/b18-2-/f/h27H > C1CN(CCN1)C2=NC(=NC(=N2)SCCC=C3C=CC(C=C3)Cl)NCCC4=CC=C(C=C4)O > C1CN(CCN1)C2=NC(=NC(=N2)SCCC=C3C=CC(C=C3)Cl)NCCC4=CC=C(C=C4)O $$$$ SDF file of DB04021 MF268 19 19 0 0 0 0 999 V2000 -2.8203 -1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8203 -1.1507 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1058 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 0.0868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8955 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 0.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 0.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8203 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5348 0.0868 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2492 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5348 -0.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 2 19 1 0 0 0 0 M END > DB04021 > MF268 > C15H30N2O2 > 270.4109 > 270.2307 > N-[8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]octyl]formamide > InChI=1/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/t14-,15+/f/h16H > CC1CN(CC(O1)C)CCCCCCCCNC=O > C[C@@H]1CN(C[C@@H](O1)C)CCCCCCCCNC=O $$$$ SDF file of DB04022 Guanosine-5',3'-Tetraphosphate 36 38 0 0 0 0 999 V2000 2.5667 -1.9197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 -2.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 -1.9197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 -2.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3614 -2.0772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 -2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3614 -3.4121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 -3.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 -3.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 -4.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 -3.1572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 -1.2926 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1314 -0.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 0.0423 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3614 0.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 0.9984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 1.7830 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0841 2.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 1.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 2.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 2.7392 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 3.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 1.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5694 2.9107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -0.2127 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0684 0.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 1.0927 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.8026 1.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 1.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8959 1.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 2.2488 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 3.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 1.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 2.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -1.0377 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0684 -1.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 25 35 1 0 0 0 0 12 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > DB04022 > Guanosine-5',3'-Tetraphosphate > C10H17N5O17P4 > 603.1603 > 602.957 > [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-[(hydroxy-phosphonooxyphosphoryl)oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate > InChI=1/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1/f/h13,18-19,21-22,24,26H,11H2 > C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N $$$$ SDF file of DB04023 Guanosine 5'-(Trihydrogen Diphosphate), P'-D-Mannopyranosyl Ester 40 43 0 0 0 0 999 V2000 1.1371 -1.9418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -2.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -1.9418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 -2.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 -2.0994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2759 -2.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 -3.4343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 -3.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -3.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -4.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -3.1793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 -1.3148 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5609 -0.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 0.0201 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7909 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 0.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 1.7609 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.5136 2.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 1.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4741 2.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 2.7170 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.1614 3.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 1.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 2.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 2.2755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4370 1.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 0.8778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7960 1.0493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3480 0.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 1.8339 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8579 2.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 2.4470 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7538 3.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -0.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -0.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 -0.2348 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4979 0.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 -1.0598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4979 -1.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 25 32 1 0 0 0 0 32 33 1 0 0 0 0 27 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 14 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 12 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > DB04023 > Guanosine 5'-(Trihydrogen Diphosphate), P'-D-Mannopyranosyl Ester > C16H23N5O17P2 > 619.3246 > 619.0564 > (2S,3S,4S,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid > InChI=1/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1/f/h19,28,30,32H,17H2 > C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)NC(=NC2=O)N $$$$ SDF file of DB04024 N'-L-Seryl-3'-Amino-(3'-Deoxy)-Adenosine 25 27 0 0 0 0 999 V2000 2.7280 -2.0831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9743 -2.4187 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8881 -3.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 -3.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 -1.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 -2.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -1.1133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 -0.6284 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7257 0.1966 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3931 0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 0.4516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5438 -0.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 -0.8833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3139 -1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 -1.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 1.2362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 2.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 2.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 2.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 3.5536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 2.3161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 1.0786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 16 25 4 0 0 0 0 19 25 4 0 0 0 0 M END > DB04024 > N'-L-Seryl-3'-Amino-(3'-Deoxy)-Adenosine > C13H19N7O5 > 353.3339 > 353.1448 > (2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-hydroxypropanamide > InChI=1/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,7+,9+,13+/m0/s1/f/h19H,15H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)NC(=O)C(CO)N)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CO)N)O $$$$ SDF file of DB04025 3-Oxo-Butyric Acid 7 6 0 0 0 0 999 V2000 0.7145 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB04025 > 3-Oxo-Butyric Acid > C4H6O3 > 102.0886 > 102.0317 > 3-oxobutanoic acid > InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/f/h6H > CC(=O)CC(=O)O > CC(=O)CC(=O)O $$$$ SDF file of DB04026 Pseudotropine 10 11 0 0 0 0 999 V2000 -1.0498 -0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 0.5089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2265 1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 1.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 0.3444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3870 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 -0.7812 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9048 -1.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 -0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 3 10 1 0 0 0 0 M END > DB04026 > Pseudotropine > C8H15NO > 141.2108 > 141.1154 > 8-methyl-8-azabicyclo[3.2.1]octan-3-ol > InChI=1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3 > CN1C2CCC1CC(C2)O > CN1C2CCC1CC(C2)O $$$$ SDF file of DB04027 D-Arginine 12 11 0 0 0 0 999 V2000 -1.3099 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -0.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5954 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -0.2750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0243 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M CHG 1 9 1 M END > DB04027 > D-Arginine > C6H14N4O2 > 174.201 > 174.1117 > (2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid > InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1/f/h11H,8-9H2 > C(CC(C(=O)O)N)CN=C(N)N > C(C[C@H](C(=O)O)N)CN=C(N)N $$$$ SDF file of DB04028 Tyvelose 10 10 0 0 0 0 999 V2000 -0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB04028 > Tyvelose > C6H12O4 > 148.1571 > 148.0736 > (2S,3S,5S,6R)-6-methyloxane-2,3,5-triol > InChI=1/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6+/m1/s1 > CC1C(CC(C(O1)O)O)O > C[C@@H]1[C@H](C[C@@H]([C@H](O1)O)O)O $$$$ SDF file of DB04029 Phenylalanine Amide 12 12 0 0 0 0 999 V2000 1.0717 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB04029 > Phenylalanine Amide > C9H12N2O > 164.2044 > 164.095 > (2S)-2-amino-3-phenylpropanamide > InChI=1/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1/f/h11H2 > C1=CC=C(C=C1)CC(C(=O)N)N > C1=CC=C(C=C1)C[C@@H](C(=O)N)N $$$$ SDF file of DB04030 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole 30 34 0 0 0 0 999 V2000 -0.6888 2.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 2.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 0.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 -0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 -0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 -0.8470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 -1.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 -2.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 -1.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 -2.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 -2.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7493 -1.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 -0.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 1.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 2.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 2.8655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 1.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 1.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 2.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 7 19 4 0 0 0 0 14 19 4 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 22 28 4 0 0 0 0 5 29 4 0 0 0 0 29 30 4 0 0 0 0 2 30 4 0 0 0 0 M END > DB04030 > 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole > C7H7NO2 > 137.136 > 137.0477 > 4-hydroxybenzamide > InChI=1/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)/f/h8H2 > C1=CC(=CC=C1C(=O)N)O > C1=CC(=CC=C1C(=O)N)O $$$$ SDF file of DB04031 Serine Vanadate 12 11 0 0 0 0 999 V2000 0.9747 1.0651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 0.2424 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1705 -0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 0.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 -0.0102 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 -0.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 0.1365 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3658 0.8072 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6450 -0.7370 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5955 -0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 -1.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 0.1365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M CHG 3 7 -1 8 -1 9 -1 M END > DB04031 > Serine Vanadate > C3H7NO7V > 220.0317 > 219.9662 > (2-amino-2-carboxyethoxy)(hydroxy)vanadiumtris(olate) > N[CH](CO[V](O)([O-])([O-])[O-])C(O)=O > N[C@@H](CO[V](O)([O-])([O-])[O-])C(O)=O $$$$ SDF file of DB04032 Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide 34 38 0 0 0 0 999 V2000 -0.9228 -5.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -4.7692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 -3.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -3.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -2.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -2.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -2.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -3.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 -3.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -3.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3601 -2.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 -1.4586 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 -1.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 -1.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 -0.6131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 -0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 2.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 3.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 3.4267 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7877 2.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 3.5003 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6079 4.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 4.7858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2871 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 4.5271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4743 3.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 3.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 4.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 0 0 0 0 31 33 1 0 0 0 0 25 33 1 0 0 0 0 29 34 1 0 0 0 0 25 34 1 0 0 0 0 M END > DB04032 > Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide > C27H37N3O3S > 483.666 > 483.2556 > N-[4-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]butyl]adamantane-1-carboxamide > InChI=1/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)/f/h28H > CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCNC(=O)C34CC5CC(C3)CC(C5)C4 > CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCNC(=O)C34CC5CC(C3)CC(C5)C4 $$$$ SDF file of DB04033 Z-Ala Prolinal 23 24 0 0 0 0 999 V2000 1.0184 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 0.7316 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0435 -0.0530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 -0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 -0.4946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -1.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 -2.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -2.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 -3.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5112 -3.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -4.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 -4.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 -3.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 1.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 2.1293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 2.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 3.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 3.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 2.7968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3956 2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 2.0823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 3.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END > DB04033 > Z-Ala Prolinal > C16H20N2O5 > 320.3404 > 320.1372 > (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid > InChI=1/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1/f/h17,20H > CC(C(=O)N1CCCC1C(=O)O)NC(=O)OCC2=CC=CC=C2 > C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OCC2=CC=CC=C2 $$$$ SDF file of DB04034 Ribulose-5-Phosphate 14 13 0 0 0 0 999 V2000 3.0096 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 -0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 -0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7131 0.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.3281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7114 -1.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 0.1823 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2989 0.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -0.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 0.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 0.0802 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -0.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > DB04034 > Ribulose-5-Phosphate > C5H11O8P > 230.1098 > 230.0192 > [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] dihydrogen phosphate > InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1/f/h10-11H > C(C(C(C(=O)CO)O)O)OP(=O)(O)O > C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O $$$$ SDF file of DB04035 Pinacol[[2-Amino-Alpha-(1-Carboxy-1-Methylethoxyimino)-4-Thiazoleacetyl]Amino]Methaneboronate 22 22 0 0 0 0 999 V2000 -1.5458 -1.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 -0.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -0.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 0.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 1.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 1.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 1.2807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 2.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8505 2.3430 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 1.7912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 3.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -1.4892 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7721 -0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 -0.9617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -0.1616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 -1.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 -2.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 -0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 14 19 4 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > DB04035 > Pinacol[[2-Amino-Alpha-(1-Carboxy-1-Methylethoxyimino)-4-Thiazoleacetyl]Amino]Methaneboronate > C10H15BN4O6S > 330.1253 > 330.0805 > 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(boronomethylamino)-2-oxoethylidene]amino]oxy-2-methylpropanoic acid > InChI=1/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-/f/h13,17H,12H2 > B(CNC(=O)C(=NOC(C)(C)C(=O)O)C1=CSC(=N1)N)(O)O > B(CNC(=O)/C(=N\OC(C)(C)C(=O)O)/C1=CSC(=N1)N)(O)O $$$$ SDF file of DB04036 Coenzyme a Persulfide 49 51 0 0 0 0 999 V2000 2.7932 -1.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8126 -0.6565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 0.1640 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.7193 0.0778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 0.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 0.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 1.4694 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.8025 2.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 0.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 1.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 2.1037 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2291 2.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 3.1836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0405 2.5162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8655 2.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 1.8488 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8105 1.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 0.8926 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 0.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 1.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 0.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 3.9683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 4.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 5.3031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 5.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 5.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 6.2857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 5.0482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 4.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 3.8107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 4.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 -2.6330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5539 -3.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 -2.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 -3.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 -4.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 -4.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -5.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 -4.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -6.1011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 -6.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -7.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 -7.5927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -8.4132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > DB04036 > Coenzyme a Persulfide > C21H36N7O16P3S2 > 799.5991 > 799.0873 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [[(3R)-4-[[3-(2-disulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] hydrogen phosphate > InChI=1/C21H36N7O16P3S2/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1/f/h23-24,33-34,36,38H,22H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSS)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSS)O $$$$ SDF file of DB04037 N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine 22 24 0 0 0 0 999 V2000 -1.7186 -2.6360 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6915 -1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 -1.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 -0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 -0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 0.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 1.0144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7199 0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 -0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 -1.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 -2.0910 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 1.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 1.9298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 2.7465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 3.0265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 2.3715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 9 15 4 0 0 0 0 7 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 16 20 4 0 0 0 0 5 21 4 0 0 0 0 21 22 4 0 0 0 0 2 22 4 0 0 0 0 M END > DB04037 > N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine > C15H13Cl2N5 > 334.2032 > 333.0548 > N,N-bis[(4-chlorophenyl)methyl]-2H-tetrazol-5-amine > InChI=1/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)/f/h20H > C1=CC(=CC=C1CN(CC2=CC=C(C=C2)Cl)C3=NNN=N3)Cl > C1=CC(=CC=C1CN(CC2=CC=C(C=C2)Cl)C3=NNN=N3)Cl $$$$ SDF file of DB04038 Ergosterol 29 32 0 0 0 0 999 V2000 2.8058 -3.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 -2.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 -2.2001 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6549 -1.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -2.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -1.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -1.0725 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6820 -1.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 -0.2878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4640 0.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 0.7921 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5200 1.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 2.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 2.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 2.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6634 2.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3779 2.0296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0924 2.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3779 1.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6634 0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 1.2046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9490 0.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 0.7921 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2345 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -0.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 -0.0329 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1357 -0.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 10 28 1 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > DB04038 > Ergosterol > C28H44O > 396.6484 > 396.3392 > (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol > InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 > CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C > CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C $$$$ SDF file of DB04039 3-Oxo-Pentadecanoic Acid 18 17 0 0 0 0 999 V2000 5.7944 -0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 -0.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 -0.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 -0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 -0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 0.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 -0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 0.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 1.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 1.0778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9306 -0.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > DB04039 > 3-Oxo-Pentadecanoic Acid > C15H28O3 > 256.381 > 256.2038 > 3-oxopentadecanoic acid > InChI=1/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h2-13H2,1H3,(H,17,18)/f/h17H > CCCCCCCCCCCCC(=O)CC(=O)O > CCCCCCCCCCCCC(=O)CC(=O)O $$$$ SDF file of DB04040 N-(2-Morpholin-4-Yl-1-Morpholin-4-Ylmethyl-Ethyl)-3-Nitro-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yloxy)-Benzamide 39 42 0 0 0 0 999 V2000 -1.0849 -0.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7993 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7993 1.0852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0849 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 2.3227 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3703 2.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 2.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 2.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 2.7352 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4875 3.5602 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2020 2.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 -0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 -0.1864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 -1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 -2.1479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -2.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 -3.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -3.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 -3.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 -2.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 -2.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 -2.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 -3.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 -4.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 -3.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 -3.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7993 2.7352 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7993 3.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 2.3227 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2283 2.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 1.4977 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2283 1.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 5 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 3 38 1 0 0 0 0 38 39 1 0 0 0 0 M CHG 2 13 1 14 -1 M END > DB04040 > N-(2-Morpholin-4-Yl-1-Morpholin-4-Ylmethyl-Ethyl)-3-Nitro-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yloxy)-Benzamide > C24H36N4O11 > 556.5628 > 556.2381 > N-[1,3-di(morpholin-4-yl)propan-2-yl]-3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide > InChI=1/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/t19-,20+,21+,22-,24+/m1/s1/f/h25H > C1COCCN1CC(CN2CCOCC2)NC(=O)C3=CC(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)[N+](=O)[O-] > C1COCCN1CC(CN2CCOCC2)NC(=O)C3=CC(=CC(=C3)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)[N+](=O)[O-] $$$$ SDF file of DB04041 Nitrocefin Acyl-Serine 42 44 0 0 0 0 999 V2000 -0.7563 -2.8782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 -3.0497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1153 -2.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 -1.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -1.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 -1.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -0.2543 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7095 0.3588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 1.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0066 1.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 2.7961 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 3.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 3.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2366 3.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 -0.0828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7985 -0.6959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 0.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 0.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 0.7019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0704 0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 -0.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 -0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0434 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 0.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6844 0.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 1.3880 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3253 1.2164 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3873 2.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 0.5048 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1053 1.2894 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4024 -0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5605 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 -0.9659 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3056 -1.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 -3.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -4.0059 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2662 -4.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 12 16 4 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 19 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 2 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 M CHG 6 31 1 32 -1 34 1 35 -1 38 -1 41 -1 M END > DB04041 > Nitrocefin Acyl-Serine > 2-[2-(2-amino-2-carboxylatoethoxy)-2-oxo-1-[1-(thiophen-2-yl)acetamido]ethyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylate $$$$ SDF file of DB04042 2-[4-(Hydroxy-Methoxy-Methyl)-Benzyl]-7-(4-Hydroxymethyl-Benzyl)-1,1-Dioxo-3,6-Bis-Phenoxymethyl-1lambda6-[1,2,7]Thiadiazepane-4,5-Diol 47 51 0 0 0 0 999 V2000 -1.0599 -5.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 -4.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -3.8560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4888 -4.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -3.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 -2.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 -1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 -0.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -0.6083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5012 -1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1438 -1.9384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 -3.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 -3.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 -4.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 -4.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -3.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -0.3651 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9713 -0.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 0.4029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5342 0.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 1.1173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7638 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 1.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 2.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 2.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 3.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 3.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 3.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 3.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 1.2403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 2.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 2.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 2.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 3.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 3.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 4.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 4.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 4.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 3.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 0.6792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 0.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 1.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -2.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 27 32 4 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 4 0 0 0 0 41 42 4 0 0 0 0 35 42 4 0 0 0 0 33 43 1 0 0 0 0 10 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 2 0 0 0 0 8 46 4 0 0 0 0 46 47 4 0 0 0 0 5 47 4 0 0 0 0 M END > DB04042 > 2-[4-(Hydroxy-Methoxy-Methyl)-Benzyl]-7-(4-Hydroxymethyl-Benzyl)-1,1-Dioxo-3,6-Bis-Phenoxymethyl-1lambda6-[1,2,7]Thiadiazepane-4,5-Diol > C35H40N2O9S > 664.7651 > 664.2455 > (3R,4S,5S,6R)-2-[[4-(hydroxy-methoxymethyl)phenyl]methyl]-7-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol > InChI=1/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3/t31-,32-,33+,34+,35?/m1/s1 > COC(C1=CC=C(C=C1)CN2C(C(C(C(N(S2(=O)=O)CC3=CC=C(C=C3)CO)COC4=CC=CC=C4)O)O)COC5=CC=CC=C5)O > COC(C1=CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(S2(=O)=O)CC3=CC=C(C=C3)CO)COC4=CC=CC=C4)O)O)COC5=CC=CC=C5)O $$$$ SDF file of DB04043 Carboxymycobactin T 53 58 0 0 0 0 999 V2000 1.3404 -0.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 -0.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 0.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 -0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3748 -1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -0.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 -1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 -1.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 -1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 -2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -2.0517 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0763 -1.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 -2.1012 0.0000 Fe 0 0 3 0 0 0 0 0 0 0 0 0 -0.3682 -2.7181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 -2.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 -1.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 0.0457 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1774 0.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 1.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 2.1006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 1.2388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2656 1.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 1.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 0.7147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0090 0.8932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 -0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 -0.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8738 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 -0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 -1.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 0.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5328 1.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 2.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 2.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 2.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 3.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 1.8886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.3511 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1316 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9666 1.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 0.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 -0.2143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 -1.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 0.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 1.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 35 36 1 0 0 0 0 14 36 1 0 0 0 0 21 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 14 51 1 0 0 0 0 50 52 1 0 0 0 0 45 52 1 0 0 0 0 52 53 2 0 0 0 0 M END > DB04043 > Carboxymycobactin T > C35H53FeN5O12 > 791.6666 > 791.304 > (Z)-10-hydroxy-10-[hydroxy-[(5S)-6-[3-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-3-oxopropoxy]-5-[[(4S)-2-(2-hydroxyphenyl)1,3-oxazolidine-4-carbonyl]amino]-6-oxohexyl]amino]dec-8-enoic acid; iron > InChI=1/C35H53N5O12.Fe/c41-28-16-8-7-13-24(28)33-38-27(23-52-33)32(46)37-26(35(48)51-22-19-29(42)36-25-14-9-12-21-40(50)34(25)47)15-10-11-20-39(49)30(43)17-5-3-1-2-4-6-18-31(44)45;/h5,7-8,13,16-17,25-27,30,33,38,41,43,49-50H,1-4,6,9-12,14-15,18-23H2,(H,36,42)(H,37,46)(H,44,45);/b17-5-;/t25-,26-,27-,30?,33u;/m0./s1/f/h36-37,44H; > C1CCN(C(=O)C(C1)NC(=O)CCOC(=O)C(CCCCN(C(C=CCCCCCCC(=O)O)O)O)NC(=O)C2COC(N2)C3=CC=CC=C3O)O.[Fe] > C1CCN(C(=O)[C@H](C1)NC(=O)CCOC(=O)[C@H](CCCCN(C(\C=C/CCCCCCC(=O)O)O)O)NC(=O)[C@@H]2COC(N2)C3=CC=CC=C3O)O.[Fe] $$$$ SDF file of DB04044 4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid 45 47 0 0 0 0 0 0 0999 V2000 6.8671 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.5600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.9292 -3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.0600 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 20 2 0 0 0 0 3 30 1 0 0 0 0 3 44 1 0 0 0 0 4 31 1 0 0 0 0 4 45 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 32 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 18 23 1 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 M CHG 2 7 -1 10 1 M END > DB04044 > 4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid > C21H14N2O8 > 422.3445 > 422.075 > 4-[2-[(3-nitrobenzoyl)amino]phenoxy]phthalic acid > InChI=1/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)/f/h22,25,27H > C1=CC=C(C(=C1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])OC3=CC(=C(C=C3)C(=O)O)C(=O)O > C1=CC=C(C(=C1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])OC3=CC(=C(C=C3)C(=O)O)C(=O)O $$$$ SDF file of DB04045 Methylmalonyl-Coenzyme A 55 57 0 0 0 0 999 V2000 -3.4071 -7.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 -7.7408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8259 -8.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 -9.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 -8.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 -7.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 -7.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 -6.5847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -6.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 -5.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -5.0931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 -4.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 -3.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 -3.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -3.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -2.7811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 -1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 -1.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 -1.6250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8810 -2.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 -0.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 -0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 0.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 1.1720 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.0464 1.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 1.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 1.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6447 2.4774 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.1297 3.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 1.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 2.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2236 2.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 3.1117 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5562 3.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 4.1916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7134 3.5242 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5384 3.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 2.8567 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4834 2.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2903 1.9006 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 1.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 2.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 1.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 4.9762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 5.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 6.3111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 6.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 6.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 7.2937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6969 6.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6969 5.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 4.8187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 5.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 2 0 0 0 0 37 46 1 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 50 51 1 0 0 0 0 50 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 4 0 0 0 0 46 55 4 0 0 0 0 49 55 4 0 0 0 0 M END > DB04045 > Methylmalonyl-Coenzyme A > C25H40N7O19P3S > 867.6069 > 867.1313 > 3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxopropanoic acid > InChI=1/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12u,13-,16-,17-,18+,22-/m1/s1/f/h27-28,37,40-41,43,45H,26H2 > CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O > CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O $$$$ SDF file of DB04046 Methyl-Beta-Galactose 13 13 0 0 0 0 999 V2000 0.6046 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.7615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6046 -0.3490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3190 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 0.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.8885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1099 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -0.3490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB04046 > Methyl-Beta-Galactose > C7H14O6 > 194.1825 > 194.079 > (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol > InChI=1/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 > COC1C(C(C(C(O1)CO)O)O)O > CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB04047 [Pterin-6-Yl Methanyl]-Phosphonophosphate 22 23 0 0 0 0 999 V2000 3.8646 1.2187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4357 1.2188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 1.2188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 -0.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 -0.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 -0.4313 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.4386 -1.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 0.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 -0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -0.4313 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 -1.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 0.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 -0.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 -0.4312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 -0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4357 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4357 -1.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 -0.0187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 7 18 4 0 0 0 0 18 19 4 0 0 0 0 4 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 2 22 1 0 0 0 0 M END > DB04047 > [Pterin-6-Yl Methanyl]-Phosphonophosphate > C7H9N5O8P2 > 353.1226 > 352.9926 > (2-amino-4-oxo-1H-pteridin-6-yl)methyl phosphono hydrogen phosphate > InChI=1/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)/f/h11,14-15,17H,8H2 > C1=C(N=C2C(=N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O > C1=C(N=C2C(=N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB04048 N-Carbamoyl-Alanine 9 8 0 0 0 0 999 V2000 -0.4206 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.0546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4311 0.2732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -1.0381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB04048 > N-Carbamoyl-Alanine > 2-(carbamoylamino)propanoic acid $$$$ SDF file of DB04049 Coelenteramide 31 34 0 0 0 0 999 V2000 -1.6825 -5.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 -4.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -3.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -3.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 -2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -1.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -1.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -0.5323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 -0.5323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 -0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 1.1177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 1.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 2.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 3.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 3.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 3.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 2.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 1.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 2.3552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 2.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 1.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 -3.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 -3.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 13 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 28 29 4 0 0 0 0 23 29 4 0 0 0 0 5 30 4 0 0 0 0 30 31 4 0 0 0 0 2 31 4 0 0 0 0 M END > DB04049 > Coelenteramide > C25H21N3O3 > 411.4525 > 411.1583 > 2-(4-hydroxyphenyl)-N-[5-(4-oxo-1-cyclohexa-2,5-dienylidene)-3-(phenylmethyl)-4H-pyrazin-2-yl]acetamide > InChI=1/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,27,29H,14-15H2,(H,28,31)/f/h28H > C1=CC=C(C=C1)CC2=C(N=CC(=C3C=CC(=O)C=C3)N2)NC(=O)CC4=CC=C(C=C4)O > C1=CC=C(C=C1)CC2=C(N=CC(=C3C=CC(=O)C=C3)N2)NC(=O)CC4=CC=C(C=C4)O $$$$ SDF file of DB04050 N-Propyl Isocyanide 5 4 0 0 0 0 999 V2000 -1.4644 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 -0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -0.1189 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5102 0.0793 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 M CHG 2 4 1 5 -1 M END > DB04050 > N-Propyl Isocyanide > C4H7N > 69.1051 > 69.0578 > 1-isocyanopropane > InChI=1/C4H7N/c1-3-4-5-2/h3-4H2,1H3 > CCC[N+]#[C-] > CCC[N+]#[C-] $$$$ SDF file of DB04051 5-Phenylvaleric Acid 13 13 0 0 0 0 999 V2000 0.1649 -2.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -2.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -0.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 2.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 M END > DB04051 > 5-Phenylvaleric Acid > C11H14O2 > 178.2277 > 178.0994 > 5-phenylpentanoic acid > InChI=1/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)/f/h12H > C1=CC=C(C=C1)CCCCC(=O)O > C1=CC=C(C=C1)CCCCC(=O)O $$$$ SDF file of DB04052 3,4-Dimethylphenol 9 9 0 0 0 0 999 V2000 0.1588 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 2 8 4 0 0 0 0 8 9 1 0 0 0 0 M END > DB04052 > 3,4-Dimethylphenol > C8H10O > 122.1644 > 122.0732 > 3,4-dimethylphenol > InChI=1/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3 > CC1=C(C=C(C=C1)O)C > CC1=C(C=C(C=C1)O)C $$$$ SDF file of DB04053 Hypophosphite 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 M CHG 1 1 -1 M END > DB04053 > Hypophosphite > O2P- > 62.9726 > 62.9636 > phosphinate > InChI=1/HO2P/c1-3-2/h(H,1,2)/p-1/fO2P/q-1 > [O-]P=O > [O-]P=O $$$$ SDF file of DB04054 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine 26 28 0 0 0 0 999 V2000 -0.9420 -3.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 -3.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 -2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 -0.8707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 -0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 1.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 1.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 1.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 1.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 0.4642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 0.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 0.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 1.4467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 0.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 -0.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 -1.0283 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 -1.0283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 -0.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 8 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 5 26 4 0 0 0 0 19 26 4 0 0 0 0 M END > DB04054 > 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine > C18H22FN5O2 > 359.398 > 359.1758 > 9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoropurin-6-amine > InChI=1/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)/f/h20H2 > CCCCN1C(=NC2=C1N=C(N=C2N)F)CC3=C(C=CC(=C3)OC)OC > CCCCN1C(=NC2=C1N=C(N=C2N)F)CC3=C(C=CC(=C3)OC)OC $$$$ SDF file of DB04055 2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium 28 29 0 0 0 0 999 V2000 -0.8381 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 -1.4732 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5908 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 1.4143 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 -2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 19 20 1 0 0 0 0 13 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 21 25 4 0 0 0 0 3 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M CHG 1 3 1 M END > DB04055 > 2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium > C20H21ClNO6+ > 406.8368 > 406.1057 > 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonylpyridin-1-ium-2,3-dicarboxylic acid > InChI=1/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1/fC20H21ClNO6/h23,25H/q+1 > CC[N+]1=C(C(=C(C(=C1C)C(=O)OC(C)C)C2=CC=CC=C2Cl)C(=O)O)C(=O)O > CC[N+]1=C(C(=C(C(=C1C)C(=O)OC(C)C)C2=CC=CC=C2Cl)C(=O)O)C(=O)O $$$$ SDF file of DB04056 6-Aminobenzoic Acid 10 10 0 0 0 0 999 V2000 0.5001 -1.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 1.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 0.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB04056 > 6-Aminobenzoic Acid > C7H7NO2 > 137.136 > 137.0477 > 2-aminobenzoic acid > InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H > C1=CC=C(C(=C1)C(=O)O)N > C1=CC=C(C(=C1)C(=O)O)N $$$$ SDF file of DB04057 Beta-Dadf, Msa, Multisubstrate Adduct Inhibitor 57 61 0 0 0 0 999 V2000 3.8502 -2.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 -1.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 -0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8438 -0.2019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 0.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 0.3411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 0.8931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0975 1.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 2.0492 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1723 2.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7854 3.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6138 4.2151 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 4.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 4.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 5.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7918 1.4361 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9713 1.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 0.7216 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8687 -0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 -0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -1.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -0.4794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 0.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 1.9956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 1.9956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 0.7581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 -0.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 0.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 0.3456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 -0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 -0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 -1.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 -2.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -1.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 -2.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 -2.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 -1.7169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 -2.1294 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3211 -1.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0355 -2.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 -1.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 -0.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4645 -2.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 -2.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 -3.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3211 -3.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 7 21 4 0 0 0 0 4 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 31 38 4 0 0 0 0 38 39 4 0 0 0 0 28 39 4 0 0 0 0 26 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 40 45 4 0 0 0 0 43 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 49 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 M END > DB04057 > Beta-Dadf, Msa, Multisubstrate Adduct Inhibitor > C32H34N9O15P > 815.6374 > 815.1912 > (2S)-2-[[4-[(2-amino-4-oxo-1H-pyrido[6,5-e]pyrimidin-6-yl)methyl-[(E)-3-[5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoyl]amino]benzoyl]amino]pentanedioic acid > InChI=1/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/b9-8+/t18-,20+,25+,26+,30+/m0/s1/f/h37-38,43,50,52-53H,33-34H2 > C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)N(CC2=NC3=C(C=C2)NC(=NC3=O)N)C(=O)C=CC4=C(N=CN4C5C(C(C(O5)COP(=O)(O)O)O)O)C(=O)N > C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(CC2=NC3=C(C=C2)NC(=NC3=O)N)C(=O)\C=C\C4=C(N=CN4[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)C(=O)N $$$$ SDF file of DB04058 D-[(Amino)Carbonyl]Phenylalanine 15 15 0 0 0 0 999 V2000 1.3813 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -2.6950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 -0.6325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7621 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 0.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB04058 > D-[(Amino)Carbonyl]Phenylalanine > C10H12N2O3 > 208.2139 > 208.0848 > (2S)-2-(carbamoylamino)-3-phenylpropanoic acid > InChI=1/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1/f/h12-13H,11H2 > C1=CC=C(C=C1)CC(C(=O)O)NC(=O)N > C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)N $$$$ SDF file of DB04059 8-(Pyrimidin-2-Ylamino)Naphthalene-2-Carboximidamide 20 22 0 0 0 0 999 V2000 2.4649 -0.6806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 0.5569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 -0.6806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -1.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 -0.6806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -1.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -1.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 -2.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -1.9181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 11 19 4 0 0 0 0 7 19 4 0 0 0 0 19 20 4 0 0 0 0 4 20 4 0 0 0 0 M END > DB04059 > 8-(Pyrimidin-2-Ylamino)Naphthalene-2-Carboximidamide > C15H13N5 > 263.2972 > 263.1171 > 8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide > InChI=1/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)/f/h16,20H,17H2/b16-14- > C1=CC2=C(C=C(C=C2)C(=N)N)C(=C1)NC3=NC=CC=N3 > C1=CC2=C(C=C(C=C2)C(=N)N)C(=C1)NC3=NC=CC=N3 $$$$ SDF file of DB04060 (5-Methyl-6-Oxo-1,6-Dihydro-Pyridin-3-Yl)-1,2-Dideoxy-Ribofuranose-5-Monophosphate 20 21 0 0 0 0 999 V2000 0.6438 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 -2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 -1.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 -1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 -1.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 -2.2037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 -2.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 -3.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 -0.4629 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8343 -0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 0.6170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5017 1.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 0.8720 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2053 1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 2.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 3.0543 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 2.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 3.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 3.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 0.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 13 20 1 0 0 0 0 9 20 1 0 0 0 0 M END > DB04060 > (5-Methyl-6-Oxo-1,6-Dihydro-Pyridin-3-Yl)-1,2-Dideoxy-Ribofuranose-5-Monophosphate > {[3-hydroxy-5-(5-methyl-6-oxo-1,6-dihydropyridin-3-yl)oxolan-2-yl]methoxy}phosphonic acid $$$$ SDF file of DB04061 Alpha-Amino-2-Indanacetic Acid 14 15 0 0 0 0 999 V2000 1.7151 -0.8676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 -0.1531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4776 -0.1531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0073 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 -0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 1.2758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 0.5614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB04061 > Alpha-Amino-2-Indanacetic Acid > 2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetic acid $$$$ SDF file of DB04062 Beta-D-Fucose 11 11 0 0 0 0 999 V2000 0.1299 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5588 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 -0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB04062 > Beta-D-Fucose > C6H12O5 > 164.1565 > 164.0685 > (2R,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol > InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1 > CC1C(C(C(C(O1)O)O)O)O > C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O $$$$ SDF file of DB04063 2-Methylleucine 10 9 0 0 0 0 999 V2000 1.0599 0.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 -0.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 -0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -0.1967 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5928 -0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 0.5604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 -0.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 0.9507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB04063 > 2-Methylleucine > C7H15NO2 > 145.1995 > 145.1103 > (2S)-2-amino-2,4-dimethylpentanoic acid > InChI=1/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m0/s1/f/h9H > CC(C)CC(C)(C(=O)O)N > CC(C)C[C@@](C)(C(=O)O)N $$$$ SDF file of DB04064 Nogalaviketone 28 31 0 0 0 0 999 V2000 1.0462 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 -1.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 -1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -1.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 0.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 0.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 0.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 0.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -1.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 17 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 14 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 5 28 1 0 0 0 0 11 28 4 0 0 0 0 M END > DB04064 > Nogalaviketone > C21H14O7 > 378.3317 > 378.074 > methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3H-tetracene-1-carboxylate > InChI=1/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3 > CC1=C(C2=C(C(=O)C1)C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC=C4)O)O)C(=O)OC > CC1=C(C2=C(C(=O)C1)C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC=C4)O)O)C(=O)OC $$$$ SDF file of DB04065 N-Cyclopentyl-N-Cyclobutylformamide 12 13 0 0 0 0 999 V2000 -1.6954 -0.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 0.2956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 -0.5013 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6208 -1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 -1.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 -1.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 -0.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 0.8789 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0932 0.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0932 1.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 1.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 M END > DB04065 > N-Cyclopentyl-N-Cyclobutylformamide > C10H17NO > 167.2481 > 167.131 > N-cyclobutyl-N-cyclopentylformamide > InChI=1/C10H17NO/c12-8-11(10-6-3-7-10)9-4-1-2-5-9/h8-10H,1-7H2 > C1CCC(C1)N(C=O)C2CCC2 > C1CCC(C1)N(C=O)C2CCC2 $$$$ SDF file of DB04066 Para-Coumaric Acid 12 12 0 0 0 0 999 V2000 -0.2382 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 M END > DB04066 > Para-Coumaric Acid > C9H7O3- > 163.1501 > 163.0395 > (E)-3-(4-hydroxyphenyl)prop-2-enoate > InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+/fC9H7O3/q-1 > C1=CC(=CC=C1C=CC(=O)[O-])O > C1=CC(=CC=C1\C=C\C(=O)[O-])O $$$$ SDF file of DB04067 4-Hydroxybenzyl Coenzyme A 56 59 0 0 0 0 999 V2000 3.2976 -0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 -0.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -0.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 0.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 1.3115 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.2238 1.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 2.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 2.6169 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.3070 3.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 1.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 3.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 3.2512 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7335 4.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 4.3312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5360 3.6637 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3610 3.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 2.9963 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3060 2.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 2.0401 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 1.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2845 2.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 1.8686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 5.1158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1789 5.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 6.4507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 6.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 6.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 7.4332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 6.1957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 4.9582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 -1.4855 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0584 -1.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 -1.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9698 -1.3361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -2.6415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 -2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -3.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 -4.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -3.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 -4.9536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8825 -5.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9687 -6.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7224 -6.4452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -7.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 -7.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 -7.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 -7.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0697 -8.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8233 -8.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 -8.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 -8.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 1 0 0 0 0 53 55 4 0 0 0 0 55 56 4 0 0 0 0 50 56 4 0 0 0 0 M END > DB04067 > 4-Hydroxybenzyl Coenzyme A > C28H42N7O17P3S > 873.6561 > 873.1571 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-4-[[3-[2-[(4-hydroxyphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl] hydrogen phosphate > InChI=1/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t18-,21-,22-,23+,27-/m1/s1/f/h30-31,41-42,44,46H,29H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC4=CC=C(C=C4)O)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC4=CC=C(C=C4)O)O $$$$ SDF file of DB04068 Fudp 24 25 0 0 0 0 999 V2000 -1.3327 -3.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 -3.0394 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -2.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 -3.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 -2.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 -2.0833 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.3423 -2.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -1.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 -1.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 -0.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 0.0991 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3001 0.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3001 1.1790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4845 1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 0.7665 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7944 0.7665 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 1.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 1.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 2.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 3.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 2.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 2.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 17 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > DB04068 > Fudp > C9H13FN2O10P2 > 390.1528 > 390.0029 > [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C9H13FN2O10P2/c10-5-3-8(12-2-1-7(13)11-9(12)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8H,3-4H2,(H,18,19)(H,11,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1/f/h11,15-16,18H > C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)F > C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)F $$$$ SDF file of DB04069 5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine 15 17 0 0 0 0 999 V2000 2.4292 1.1825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -0.4675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 4 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 2 15 4 0 0 0 0 M END > DB04069 > 5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine > C12H11N3 > 197.2358 > 197.0953 > 5,6-dihydrobenzo[h]cinnolin-3-amine > InChI=1/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)/f/h13H2 > C1CC2=CC(=NN=C2C3=CC=CC=C31)N > C1CC2=CC(=NN=C2C3=CC=CC=C31)N $$$$ SDF file of DB04070 6-Deoxyerythronolide B 27 27 0 0 0 0 999 V2000 2.7926 -1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 -1.1100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7014 -0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 0.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 0.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 1.2194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0145 1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 1.7388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0700 2.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 1.9243 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1058 2.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 1.7389 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2842 2.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 1.2141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2775 1.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9233 -0.3630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7545 -0.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5697 -1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -1.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 -1.6352 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2817 -2.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 -1.8207 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1058 -2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -1.6353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0726 -2.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > DB04070 > 6-Deoxyerythronolide B > C21H38O6 > 386.5228 > 386.2668 > (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione > InChI=1/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1 > CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)O)C)O)C)C)C)O)C > CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)C)C)C)O)C $$$$ SDF file of DB04071 Cpad 44 48 0 0 0 0 999 V2000 6.4095 -0.2018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4095 1.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 -0.2018 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5220 -0.9163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7016 -1.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -1.8095 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7764 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 -1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.9957 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.6908 -2.7493 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0197 -1.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -2.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -1.8463 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.5508 -2.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -1.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 -0.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -0.0560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3145 0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 1.0240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5841 0.3565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4091 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -0.3109 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3541 -1.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 1.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 2.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 3.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 2.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 3.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 4.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 2.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 1.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 -2.2220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3307 -3.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -1.6699 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6646 -1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 1 0 0 0 0 35 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 31 40 4 0 0 0 0 34 40 4 0 0 0 0 12 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 10 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 2 9 1 16 -1 M END > DB04071 > Cpad > C21H27N7O14P2 > 663.4251 > 663.1091 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(6-carbamoylpyridin-1-ium-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate > InChI=1/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1/f/h27,36H,22-23H2 > C1=CC(=[NH+]C(=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N > C1=CC(=[NH+]C(=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N $$$$ SDF file of DB04072 Alpha-Methylisocitric Acid 14 13 0 0 0 0 999 V2000 -1.7165 0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 0.1235 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9424 0.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 0.1729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3852 -0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 -0.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 0.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 -1.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 1.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 0.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -1.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -1.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB04072 > Alpha-Methylisocitric Acid > C7H10O7 > 206.1501 > 206.0427 > (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid > InChI=1/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1/f/h8,10,12H > CC(C(CC(=O)O)C(=O)O)(C(=O)O)O > C[C@@]([C@H](CC(=O)O)C(=O)O)(C(=O)O)O $$$$ SDF file of DB04073 N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-Nitro-5-(Galactopyranosyl)-Beta-Benzamide 37 39 0 0 0 0 999 V2000 -0.8496 -5.6635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -4.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 -4.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 -3.1885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 -1.5385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 -0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 0.9365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 2.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 2.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 2.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 1.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 0.9365 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2938 0.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 -0.3010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5793 -0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 -0.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 -0.7135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0082 -1.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -0.3010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4372 -0.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 0.5240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4372 0.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 3.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 4.2365 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1352 4.6490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2938 4.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 -2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 17 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 15 32 4 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 8 36 1 0 0 0 0 36 37 1 0 0 0 0 5 37 1 0 0 0 0 M CHG 2 33 1 34 -1 M END > DB04073 > N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-Nitro-5-(Galactopyranosyl)-Beta-Benzamide > C23H37N5O9 > 527.568 > 527.2591 > N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide > InChI=1/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19+,20+,21-,23+/m1/s1/f/h25H > C1CN(CCN1CCCN)CCCNC(=O)C2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)[N+](=O)[O-] > C1CN(CCN1CCCN)CCCNC(=O)C2=CC(=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)[N+](=O)[O-] $$$$ SDF file of DB04074 Alpha-ketoisovalerate 8 7 0 0 0 0 999 V2000 0.7145 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB04074 > Alpha-ketoisovalerate > C5H8O3 > 116.1152 > 116.0473 > 3-methyl-2-oxobutanoic acid > InChI=1/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/f/h7H > CC(C)C(=O)C(=O)O > CC(C)C(=O)C(=O)O $$$$ SDF file of DB04075 N-Acetyl-L-Glutamate 13 12 0 0 0 0 999 V2000 -1.6380 -0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 -0.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 0.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 0.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2817 0.0723 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3965 0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 1.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 0.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 -0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 -1.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 -1.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB04075 > N-Acetyl-L-Glutamate > C7H11NO5 > 189.1659 > 189.0637 > (2S)-2-acetamidopentanedioic acid > InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H > CC(=O)NC(CCC(=O)O)C(=O)O > CC(=O)N[C@@H](CCC(=O)O)C(=O)O $$$$ SDF file of DB04076 Hypoxanthine 10 11 0 0 0 0 999 V2000 0.4982 -1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 0.8324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 1 0 0 0 0 6 10 4 0 0 0 0 M END > DB04076 > Hypoxanthine > C5H4N4O > 136.1115 > 136.0385 > 3,7-dihydropurin-6-one > InChI=1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h6,8H > C1=NC2=C(N1)C(=O)N=CN2 > C1=NC2=C(N1)C(=O)N=CN2 $$$$ SDF file of DB04077 Glycerol 6 5 0 0 0 0 999 V2000 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > DB04077 > Glycerol > C3H8O3 > 92.0938 > 92.0473 > propane-1,2,3-triol > InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 > C(C(CO)O)O > C(C(CO)O)O $$$$ SDF file of DB04078 Isobutylbenzene 10 10 0 0 0 0 999 V2000 1.1432 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 M END > DB04078 > Isobutylbenzene > C10H14 > 134.2182 > 134.1096 > 2-methylpropylbenzene > InChI=1/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 > CC(C)CC1=CC=CC=C1 > CC(C)CC1=CC=CC=C1 $$$$ SDF file of DB04079 Heptane-1,2,3-Triol 10 9 0 0 0 0 999 V2000 2.6516 -0.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 0.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 0.2232 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1288 1.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -0.1292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0104 -0.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3667 -0.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB04079 > Heptane-1,2,3-Triol > C7H16O3 > 148.2001 > 148.1099 > (2R,3R)-heptane-1,2,3-triol > InChI=1/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m1/s1 > CCCCC(C(CO)O)O > CCCC[C@H]([C@@H](CO)O)O $$$$ SDF file of DB04080 RU78191 13 13 0 0 0 0 999 V2000 -1.4289 -0.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 M END > DB04080 > RU78191 > C9H8O4 > 180.1574 > 180.0423 > 2-phenylpropanedioic acid > InChI=1/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)/f/h10,12H > C1=CC=C(C=C1)C(C(=O)O)C(=O)O > C1=CC=C(C=C1)C(C(=O)O)C(=O)O $$$$ SDF file of DB04081 (4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide 18 19 0 0 0 0 999 V2000 1.5422 -2.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 -1.6688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 -0.8438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5422 -0.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 0.3937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2567 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 0.8062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 1.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 1.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 0.6486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 -0.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 -0.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 -0.0188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 -0.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 0.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8062 -0.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 3 14 1 0 0 0 0 10 14 4 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 M END > DB04081 > (4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide > C9H14N2O4S3 > 310.4135 > 310.0116 > (4S,6S)-6-methyl-4-methylamino-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonamide > InChI=1/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7-/m0/s1/f/h10H2 > CC1CC(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)NC > C[C@H]1C[C@@H](C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)NC $$$$ SDF file of DB04082 Decyloxy-Methanol 13 12 0 0 0 0 999 V2000 4.2868 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB04082 > Decyloxy-Methanol > C11H24O2 > 188.3071 > 188.1776 > decoxymethanol > InChI=1/C11H24O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h12H,2-11H2,1H3 > CCCCCCCCCCOCO > CCCCCCCCCCOCO $$$$ SDF file of DB04083 N'-Pyridoxyl-Lysine-5'-Monophosphate 25 25 0 0 0 0 999 V2000 1.1717 -3.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 -2.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -2.5740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -0.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 0.7260 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 0.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 0.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 1.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 -0.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 2.3760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1151 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 3.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 3.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 -2.9865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 12 24 4 0 0 0 0 2 24 4 0 0 0 0 24 25 1 0 0 0 0 M END > DB04083 > N'-Pyridoxyl-Lysine-5'-Monophosphate > C14H24N3O7P > 377.33 > 377.1352 > (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid > InChI=1/C14H24N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6,12,16,18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1/f/h19,21-22H > CC1=NC=C(C(=C1O)CNCCCCC(C(=O)O)N)COP(=O)(O)O > CC1=NC=C(C(=C1O)CNCCCC[C@@H](C(=O)O)N)COP(=O)(O)O $$$$ SDF file of DB04084 2-Deoxy-2-Fluoro-Alpha-D-Mannose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB04084 > 2-Deoxy-2-Fluoro-Alpha-D-Mannose > C6H11FO5 > 182.1469 > 182.0591 > (2S,3S,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol > InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6+/m1/s1 > C(C1C(C(C(C(O1)O)F)O)O)O > C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)F)O)O)O $$$$ SDF file of DB04085 1-[Pyrrol-1-Yl-2,5-Dione-Methoxymethyl]-Pyrrole-2,5-Dione 17 18 0 0 0 0 999 V2000 1.3750 -2.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 -1.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 -1.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 -0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 0.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -0.8746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 -0.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 -0.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 -0.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 0.5543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 1.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6075 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 1.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 0.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7025 0.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > DB04085 > 1-[Pyrrol-1-Yl-2,5-Dione-Methoxymethyl]-Pyrrole-2,5-Dione > C10H8N2O5 > 236.1809 > 236.0433 > 1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione > InChI=1/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2 > C1=CC(=O)N(C1=O)COCN2C(=O)C=CC2=O > C1=CC(=O)N(C1=O)COCN2C(=O)C=CC2=O $$$$ SDF file of DB04086 2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside 35 37 0 0 0 0 999 V2000 -1.7964 -1.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 -0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 0.1296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7964 0.5421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 1.3671 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0819 1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3674 1.3671 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3674 0.5421 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0819 0.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 0.1296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3470 -0.6954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 0.5421 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0615 1.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 1.7796 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3470 2.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 3.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 0.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 -0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -1.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -1.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 -2.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 -1.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 -1.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 -0.6954 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2049 0.1296 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9194 -1.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 -3.1704 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4904 -3.5829 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0615 -3.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 1.7796 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5109 2.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 1.3671 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9398 1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 0.5421 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9398 0.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 3 34 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 4 24 1 25 -1 27 1 28 -1 M END > DB04086 > 2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside > C18H23FN2O14 > 510.3786 > 510.1133 > (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1 > C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)F > C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)F $$$$ SDF file of DB04087 Open Form of 2'-Deoxy-Ribofuranose-5'-Phosphate 13 12 0 0 0 0 999 V2000 3.1413 -0.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -0.2669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8431 -1.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 0.2434 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4306 1.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1015 0.4475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 0.1413 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 -0.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 0.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 -0.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 M END > DB04087 > Open Form of 2'-Deoxy-Ribofuranose-5'-Phosphate > C5H13O7P > 216.1263 > 216.0399 > [(2R,3S)-2,3,5-trihydroxypentyl] dihydrogen phosphate > InChI=1/C5H13O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h4-8H,1-3H2,(H2,9,10,11)/t4-,5+/m0/s1/f/h9-10H > C(CO)C(C(COP(=O)(O)O)O)O > C(CO)[C@@H]([C@@H](COP(=O)(O)O)O)O $$$$ SDF file of DB04088 N-(Allyloxycarbonyl)-4-[N-(Carboxy-Formyl)-2-(Benzoic Acid)-Amino]-L-Phenylalaninyl-Amino-Butyloxy-(6-Hydroxy-Benzoic Acid Methyl Ester) 49 51 0 0 0 0 999 V2000 5.4096 -3.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 -2.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 -2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8385 -2.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 -1.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8385 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5530 -1.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8385 -0.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 -0.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -1.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9806 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 -1.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 -1.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -0.9513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -1.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -2.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -0.9513 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3062 -0.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 1.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 1.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 1.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -0.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 1.5237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 1.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 1.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 -0.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -0.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 2.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 2.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 3.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 2.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 2.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0055 1.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3075 2.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 -1.3638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 -0.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 -1.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 -1.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 28 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 34 39 4 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 20 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 M END > DB04088 > N-(Allyloxycarbonyl)-4-[N-(Carboxy-Formyl)-2-(Benzoic Acid)-Amino]-L-Phenylalaninyl-Amino-Butyloxy-(6-Hydroxy-Benzoic Acid Methyl Ester) > C31H31N3O12 > 637.5907 > 637.1908 > 2-[[4-[(2S)-2-(carboxyamino)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]phenyl]-oxaloamino]benzoic acid > InChI=1/C31H31N3O12/c1-45-30(42)25-23(35)9-6-10-24(25)46-16-5-4-15-32-26(36)21(33-31(43)44)17-18-11-13-19(14-12-18)34(27(37)29(40)41)22-8-3-2-7-20(22)28(38)39/h2-3,6-14,21,33,35H,4-5,15-17H2,1H3,(H,32,36)(H,38,39)(H,40,41)(H,43,44)/t21-/m0/s1/f/h32,38,40,43H > COC(=O)C1=C(C=CC=C1OCCCCNC(=O)C(CC2=CC=C(C=C2)N(C3=CC=CC=C3C(=O)O)C(=O)C(=O)O)NC(=O)O)O > COC(=O)C1=C(C=CC=C1OCCCCNC(=O)[C@H](CC2=CC=C(C=C2)N(C3=CC=CC=C3C(=O)O)C(=O)C(=O)O)NC(=O)O)O $$$$ SDF file of DB04089 AL5300 22 24 0 0 0 0 999 V2000 2.7245 0.7018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 -0.1232 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 -0.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -0.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 0.5443 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 -0.9482 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0845 -1.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 -0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 0.2893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9816 0.6249 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5336 0.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 -0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 -0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 0.7018 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 1.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1593 1.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 15 19 4 0 0 0 0 13 20 1 0 0 0 0 7 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 M END > DB04089 > AL5300 > C11H12N2O5S4 > 380.4834 > 379.9629 > (4R)-4-hydroxy-1,1-dioxo-2-(thiophen-2-ylmethyl)-3,4-dihydrothieno[4,5-e]thiazine-6-sulfonamide > InChI=1/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/t9-/m0/s1/f/h12H2 > C1C(C2=C(SC(=C2)S(=O)(=O)N)S(=O)(=O)N1CC3=CC=CS3)O > C1[C@@H](C2=C(SC(=C2)S(=O)(=O)N)S(=O)(=O)N1CC3=CC=CS3)O $$$$ SDF file of DB04090 2,5-Diaziridin-1-Yl-3-(Hydroxymethyl)-6-Methylcyclohexa-2,5-Diene-1,4-Dione 17 19 0 0 0 0 999 V2000 0.8493 -1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -0.1261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 1.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6257 -0.1261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 -0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -1.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 1.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > DB04090 > 2,5-Diaziridin-1-Yl-3-(Hydroxymethyl)-6-Methylcyclohexa-2,5-Diene-1,4-Dione > C12H14N2O3 > 234.2512 > 234.1004 > 2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione > InChI=1/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3 > CC1=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3 > CC1=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3 $$$$ SDF file of DB04091 Alpha-L-1-Methyl-Fucose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB04091 > Alpha-L-1-Methyl-Fucose > C7H14O5 > 178.1831 > 178.0841 > (2R,3S,4R,5S,6S)-2-methoxy-6-methyloxane-3,4,5-triol > InChI=1/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1 > CC1C(C(C(C(O1)OC)O)O)O > C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O $$$$ SDF file of DB04092 Apstatin 33 35 0 0 0 0 999 V2000 1.5934 -2.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -2.1149 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6553 -1.3303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 -0.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 0.0674 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1428 0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 1.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 0.7348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0483 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 0.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 1.4493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9713 2.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 2.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 2.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 1.5356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 0.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 1.0940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7987 1.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 0.4809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8408 -0.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8138 -0.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5588 -1.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7519 -1.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 -0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9524 -2.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 -2.5565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 -3.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M END > DB04092 > Apstatin > C23H33N5O5 > 459.5386 > 459.2482 > (2S)-1-[(2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide > InChI=1/C23H33N5O5/c1-14(20(25)30)26-21(31)17-9-5-11-27(17)22(32)18-10-6-12-28(18)23(33)19(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,29H,5-6,9-13,24H2,1H3,(H2,25,30)(H,26,31)/t14-,16+,17-,18-,19-/m0/s1/f/h26H,25H2 > CC(C(=O)N)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(C(CC3=CC=CC=C3)N)O > C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](CC3=CC=CC=C3)N)O $$$$ SDF file of DB04093 Undecanal 12 11 0 0 0 0 999 V2000 3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > DB04093 > Undecanal > C11H22O > 170.2918 > 170.1671 > undecanal > InChI=1/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3 > CCCCCCCCCCC=O > CCCCCCCCCCC=O $$$$ SDF file of DB04094 4-Hydroxy-2-Butanone 6 5 0 0 0 0 999 V2000 -0.5954 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > DB04094 > 4-Hydroxy-2-Butanone > C4H8O2 > 88.1051 > 88.0524 > 4-hydroxybutan-2-one > InChI=1/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3 > CC(=O)CCO > CC(=O)CCO $$$$ SDF file of DB04095 9-Deazahypoxanthine 10 11 0 0 0 0 999 V2000 0.4982 -1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 0.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 0.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 1 0 0 0 0 6 10 4 0 0 0 0 M END > DB04095 > 9-Deazahypoxanthine > C6H5N3O > 135.1234 > 135.0433 > 1,5-dihydropyrrolo[2,3-e]pyrimidin-4-one > InChI=1/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)/f/h8H > C1=CNC2=C1NC=NC2=O > C1=CNC2=C1NC=NC2=O $$$$ SDF file of DB04096 5-Amino-5-Deoxy-Cellobiono-1,5-Lactam 23 24 0 0 0 0 999 V2000 2.2055 -2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -1.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2055 -0.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9200 0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 0.7891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4911 1.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0621 0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 -0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0621 -0.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 -0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6523 0.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 0.7891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3668 1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 2.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7958 0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 -0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7958 -0.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3668 -1.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB04096 > 5-Amino-5-Deoxy-Cellobiono-1,5-Lactam > C12H23NO10 > 341.3117 > 341.1322 > (3R,4R,5R,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypiperidine-2,3,4-triol > InChI=1/C12H23NO10/c14-1-3-10(7(18)8(19)11(21)13-3)23-12-9(20)6(17)5(16)4(2-15)22-12/h3-21H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 > C(C1C(C(C(C(N1)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H](C(N1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O $$$$ SDF file of DB04097 Uridine-5'-Diphosphate-4-Deoxy-4-Fluoro-Alpha-D-Galactose 36 38 0 0 0 0 999 V2000 -4.1516 -2.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 -1.6578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5377 -2.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -2.0993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1787 -2.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -2.5409 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.2002 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -1.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -2.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -1.5848 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.4748 -1.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 -1.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 -0.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 0.5976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4326 0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 1.6775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6480 1.9325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3931 2.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 1.2650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6619 1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 2.1624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 1.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 3.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 3.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 3.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 -1.3147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6688 -1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -0.7016 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7729 0.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -0.8732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3868 -0.2601 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > DB04097 > Uridine-5'-Diphosphate-4-Deoxy-4-Fluoro-Alpha-D-Galactose > C15H23FN2O16P2 > 568.2928 > 568.0507 > [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate > InChI=1/C15H23FN2O16P2/c16-8-5(3-19)32-14(12(24)10(8)22)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1/f/h17,26,28H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)F)O)O)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)F)O)O)O)O $$$$ SDF file of DB04098 Balanol 40 43 0 0 0 0 999 V2000 2.7896 -2.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 -1.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 -2.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 0.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 -1.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 0.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -1.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7827 0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4972 0.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7827 1.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4972 2.0018 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4356 2.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 3.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2686 2.5482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 1.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 1.5370 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0559 0.7212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 0.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 -0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 -1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -2.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 -3.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 -0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 4 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 1 0 0 0 0 37 39 4 0 0 0 0 39 40 4 0 0 0 0 34 40 4 0 0 0 0 M END > DB04098 > Balanol > C28H26N2O10 > 550.5134 > 550.1587 > 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid > InChI=1/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1/f/h30,37H > C1CC(C(CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O > C1C[C@H]([C@@H](CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O $$$$ SDF file of DB04099 Deamido-Nad+ 44 48 0 0 0 0 999 V2000 -1.3695 -5.0487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -4.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -3.8112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -2.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -2.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 -2.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8686 -2.7313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 -3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8686 -4.0662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 -3.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -1.9467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6386 -1.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -0.6118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8686 0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0616 0.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 1.1290 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.5913 1.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 0.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 1.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 2.0851 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.9163 2.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 1.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 2.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 1.8151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0343 1.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 1.6756 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5773 2.4825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1293 3.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 2.5688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3443 3.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 1.3400 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5887 0.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5048 2.7948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3447 1.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 -0.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5756 -0.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 -1.6917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5756 -2.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 32 37 4 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 13 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 11 43 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 1 32 1 M END > DB04099 > Deamido-Nad+ > C21H27N6O15P2+ > 665.4178 > 665.101 > 1-[(3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid > InChI=1/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19?,20-/m1/s1/fC21H27N6O15P2/h32,34,36H,22H2/q+1 > C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)O > C1=CC(=C[N+](=C1)C2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)O $$$$ SDF file of DB04100 (1,10 Phenanthroline)-(Tri-Carbon Monoxide) Rhenium (I) 21 24 0 0 0 0 999 V2000 0.9351 2.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 0.6727 0.0000 Re 0 3 0 0 0 0 0 0 0 0 0 0 1.1354 0.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 0.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 1.8618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5689 0.4236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -1.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 -1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3064 -1.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 -1.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 -0.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -0.0865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1646 -0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5689 -0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 3 6 1 0 0 0 0 6 7 3 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 8 21 1 0 0 0 0 12 21 1 0 0 0 0 M CHG 1 3 1 M END > DB04100 > (1,10 Phenanthroline)-(Tri-Carbon Monoxide) Rhenium (I) > C15H8N2O3Re > 450.4426 > 451.0092 > carbon monoxide; 1,10-phenanthroline; rhenium > InChI=1/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;; > [C-]#[O+].[C-]#[O+].[C-]#[O+].C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Re] > [C-]#[O+].[C-]#[O+].[C-]#[O+].C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Re] $$$$ SDF file of DB04101 N-[4-(2,4-Dimethyl-1,3-Thiazol-5-Yl)Pyrimidin-2-Yl]-N'-Hydroxyimidoformamide 17 18 0 0 0 0 999 V2000 -1.6418 -2.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 -2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 -1.8224 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 0.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 -1.4099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 -0.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 0.4574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 1.6134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 2.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 2.9188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 3.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 0.3080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 2 7 4 0 0 0 0 4 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 17 4 0 0 0 0 8 17 4 0 0 0 0 M END > DB04101 > N-[4-(2,4-Dimethyl-1,3-Thiazol-5-Yl)Pyrimidin-2-Yl]-N'-Hydroxyimidoformamide > C10H11N5OS > 249.293 > 249.068 > N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N-hydroxymethanimidamide > InChI=1/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)/f/h13H/b12-5+ > CC1=C(SC(=N1)C)C2=NC(=NC=C2)N=CNO > CC1=C(SC(=N1)C)C2=NC(=NC=C2)/N=C/NO $$$$ SDF file of DB04102 2-Amino-Adenosine 19 21 0 0 0 0 999 V2000 -0.7720 -0.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 -0.9883 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5379 -1.6557 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2830 -2.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 -1.4008 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9900 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -2.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 -0.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 -0.3209 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2830 0.4638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 1.7986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 1.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 2.7812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 1.5437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 0.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 0.3062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 0.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 10 19 4 0 0 0 0 13 19 4 0 0 0 0 M END > DB04102 > 2-Amino-Adenosine > C10H14N6O3 > 266.2566 > 266.1127 > (2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol > InChI=1/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1/f/h12H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)N > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)N $$$$ SDF file of DB04103 3-Methylcytosine 9 9 0 0 0 0 999 V2000 -0.0000 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4583 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 M CHG 1 2 1 M END > DB04103 > 3-Methylcytosine > C5H8N3O+ > 126.1365 > 126.0667 > 6-amino-1-methyl-3H-pyrimidin-1-ium-2-one > InChI=1/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,1H3,(H2,6,7,9)/p+1/fC5H8N3O/h7H,6H2/q+1 > C[N+]1=C(C=CNC1=O)N > C[N+]1=C(C=CNC1=O)N $$$$ SDF file of DB04104 3-Methyladenine 11 12 0 0 0 0 999 V2000 0.4529 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 4 0 0 0 0 7 11 4 0 0 0 0 M END > DB04104 > 3-Methyladenine > C6H7N5 > 149.1533 > 149.0701 > 3-methylpurin-6-amine > InChI=1/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 > CN1C=NC(=C2C1=NC=N2)N > CN1C=NC(=C2C1=NC=N2)N $$$$ SDF file of DB04105 N-Heptylformamide 10 9 0 0 0 0 999 V2000 3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > DB04105 > N-Heptylformamide > C8H17NO > 143.2267 > 143.131 > N-heptylformamide > InChI=1/C8H17NO/c1-2-3-4-5-6-7-9-8-10/h8H,2-7H2,1H3,(H,9,10)/f/h9H > CCCCCCCNC=O > CCCCCCCNC=O $$$$ SDF file of DB04106 Fotemustine 38 37 0 1 0 0 0 0 0999 V2000 10.6603 0.3840 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1160 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 0.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > DB04106 > Fotemustine > C9H19ClN3O5P > 315.691 > 315.0751 > 1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitrosourea > InChI=1/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)/f/h11H > CCOP(=O)(C(C)NC(=O)N(CCCl)N=O)OCC > CCOP(=O)(C(C)NC(=O)N(CCCl)N=O)OCC $$$$ SDF file of DB04107 [(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester 39 43 0 0 0 0 999 V2000 -2.1733 -3.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 -2.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 -2.4446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 -0.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 -1.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 -1.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -1.2483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 -1.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 -1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 -2.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 -2.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 -2.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9840 -1.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6065 -0.2508 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3722 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0631 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 1.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 1.4849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 2.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 1.6561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 2.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5957 2.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7427 1.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 1.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8993 1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3816 1.2899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2346 2.7123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 0.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 -0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 25 37 4 0 0 0 0 37 38 4 0 0 0 0 22 38 4 0 0 0 0 38 39 4 0 0 0 0 19 39 4 0 0 0 0 M END > DB04107 > [(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester > C29H31N7O3 > 525.602 > 525.249 > ethyl 2-[[[1-[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methylbenzimidazol-5-yl]cyclopropyl]-pyridin-2-ylmethylidene]amino]oxyacetate > InChI=1/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-/f/h30H,31H2/b30-28-,35-27- > CCOC(=O)CON=C(C1=CC=CC=N1)C2(CC2)C3=CC4=C(C=C3)N(C(=N4)CNC5=CC=C(C=C5)C(=N)N)C > CCOC(=O)CO/N=C(/C1=CC=CC=N1)\C2(CC2)C3=CC4=C(C=C3)N(C(=N4)CNC5=CC=C(C=C5)C(=N)N)C $$$$ SDF file of DB04108 (2s,3r)-3-Amino-2-Hydroxy-5-(Ethylsulfanyl)Pentanoyl-((S)-(-)-(1-Naphthyl)Ethyl)Amide 24 25 0 0 0 0 999 V2000 3.0365 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -4.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -3.4375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.7875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1786 -2.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -0.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6076 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.6875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2503 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 15 24 4 0 0 0 0 19 24 4 0 0 0 0 M END > DB04108 > (2s,3r)-3-Amino-2-Hydroxy-5-(Ethylsulfanyl)Pentanoyl-((S)-(-)-(1-Naphthyl)Ethyl)Amide > C19H26N2O2S > 346.4869 > 346.1715 > (2S,3S)-3-amino-5-ethylsulfanyl-2-hydroxy-N-[(1S)-1-naphthalen-1-ylethyl]pentanamide > InChI=1/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/t13-,17-,18-/m0/s1/f/h21H > CCSCCC(C(C(=O)NC(C)C1=CC=CC2=CC=CC=C21)O)N > CCSCC[C@@H]([C@@H](C(=O)N[C@@H](C)C1=CC=CC2=CC=CC=C21)O)N $$$$ SDF file of DB04109 [4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine 16 17 0 0 0 0 999 V2000 -1.3688 -2.7677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 -2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 -3.2093 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3069 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 -0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 0.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 1.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 1.9400 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 2.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 3.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 3.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 2.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 7 15 4 0 0 0 0 15 16 4 0 0 0 0 4 16 4 0 0 0 0 M CHG 1 3 1 M END > DB04109 > [4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine > C10H13BN2O3 > 220.0328 > 220.1019 > 4-(1,3,2-dioxaborolan-2-yloxymethyl)benzenecarboximidamide > InChI=1/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)/f/h12H,13H2/b12-10- > B1(OCCO1)OCC2=CC=C(C=C2)C(=N)N > B1(OCCO1)OCC2=CC=C(C=C2)C(=N)N $$$$ SDF file of DB04110 2-Nitro-P-Cresol 11 11 0 0 0 0 999 V2000 0.4547 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 0.5625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6887 0.1500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9743 1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 2 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 2 9 1 10 -1 M END > DB04110 > 2-Nitro-P-Cresol > C7H7NO3 > 153.1354 > 153.0426 > 4-methyl-2-nitrophenol > InChI=1/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3 > CC1=CC(=C(C=C1)O)[N+](=O)[O-] > CC1=CC(=C(C=C1)O)[N+](=O)[O-] $$$$ SDF file of DB04111 Balhimycin 174183 0 1 0 0 0 0 0999 V2000 6.5841 2.6931 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.5123 2.6931 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 1.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 0.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3750 3.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0482 2.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4466 6.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4162 6.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7626 4.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 4.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0438 5.8595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3161 1.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -1.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7802 1.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7153 -0.8116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1809 -2.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 -4.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 -5.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1104 0.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -6.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3937 -2.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7802 -0.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -6.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3783 -2.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9764 -0.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1462 -3.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.5592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 -1.8069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -2.8069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3161 -1.3069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9142 -1.8069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5123 -1.3069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1104 -1.8069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7084 -1.3068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6463 -4.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 2.6931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1200 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 1.1931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.0894 5.3386 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.0742 5.5122 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8520 2.6931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9860 3.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7474 4.3989 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.7170 4.7462 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.3902 3.6328 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8520 -0.3069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1200 2.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 -1.3069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.7018 4.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 3.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0482 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 -1.8069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7181 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1822 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0482 -1.3069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.0482 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 -3.3069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.9142 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 -2.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1822 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9142 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1822 -1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 -4.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 -4.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -4.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -3.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3161 -3.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6463 -1.8069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.2443 -1.3069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8170 -3.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7802 -1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -4.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 -4.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2443 -0.3069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7181 -5.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3161 -4.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8424 -1.8069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.8424 -2.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6463 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3783 -1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3783 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7084 -3.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6463 -2.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -5.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 -6.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9764 -1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5123 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6463 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3783 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5123 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7084 -4.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5745 -2.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1462 -3.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5745 -1.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 1.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 1.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 0.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4788 5.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6757 5.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 2.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3489 4.8738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1156 4.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7796 3.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 -0.6169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 2.0731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.6932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 3.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 -0.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 4.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7018 4.2998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3124 4.8122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0281 2.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 3.5031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 3.7301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 -2.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6587 6.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0177 6.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3641 4.7002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9870 -2.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1811 1.5031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -0.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 -3.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0482 -1.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 -2.7345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6544 5.9672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9870 -0.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6452 -0.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3161 -0.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4512 -0.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0471 -2.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9142 -2.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8531 -2.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1832 -2.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2443 -1.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 -4.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7813 -0.6169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8531 -4.6169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3794 -2.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6304 -3.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2318 -2.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9600 -1.0252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7084 -2.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0448 -3.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0474 -2.6464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1104 -2.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 -6.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1093 -0.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9153 1.5031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5123 -0.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7084 -0.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3284 -4.3068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0884 -4.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7085 -4.9268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8845 -3.3438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1114 -2.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2645 -2.2699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5088 -4.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9870 -6.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1104 0.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -6.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8845 -1.2699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1114 -2.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2645 -2.3438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -6.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3363 -5.0759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2663 -4.5389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 65 1 0 0 0 0 2 94 1 0 0 0 0 3 38 1 0 0 0 0 3 41 1 0 0 0 0 4 38 1 0 0 0 0 4 46 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 45 1 0 0 0 0 6 53 1 0 0 0 0 7 39 1 0 0 0 0 7124 1 0 0 0 0 8 40 1 0 0 0 0 8125 1 0 0 0 0 9 43 1 0 0 0 0 9126 1 0 0 0 0 10 42 2 0 0 0 0 11 49 1 0 0 0 0 11133 1 0 0 0 0 12 58 1 0 0 0 0 12 63 1 0 0 0 0 13 52 2 0 0 0 0 14 62 1 0 0 0 0 14 86 1 0 0 0 0 15 57 2 0 0 0 0 16 69 2 0 0 0 0 17 77 1 0 0 0 0 17165 1 0 0 0 0 18 80 1 0 0 0 0 18166 1 0 0 0 0 19 81 1 0 0 0 0 19167 1 0 0 0 0 20 82 1 0 0 0 0 20168 1 0 0 0 0 21 77 2 0 0 0 0 22 78 2 0 0 0 0 23 91 1 0 0 0 0 23172 1 0 0 0 0 24 87 2 0 0 0 0 25 93 2 0 0 0 0 26100 2 0 0 0 0 27 36 1 0 0 0 0 27116 1 0 0 0 0 27117 1 0 0 0 0 28 48 1 0 0 0 0 28 57 1 0 0 0 0 28123 1 0 0 0 0 29 52 1 0 0 0 0 29 61 1 0 0 0 0 29130 1 0 0 0 0 30 54 1 0 0 0 0 30 69 1 0 0 0 0 30136 1 0 0 0 0 31 59 1 0 0 0 0 31 78 1 0 0 0 0 31139 1 0 0 0 0 32 75 1 0 0 0 0 32 87 1 0 0 0 0 32149 1 0 0 0 0 33 76 1 0 0 0 0 33 93 1 0 0 0 0 33153 1 0 0 0 0 34 84 1 0 0 0 0 34101 1 0 0 0 0 34158 1 0 0 0 0 35100 1 0 0 0 0 35173 1 0 0 0 0 35174 1 0 0 0 0 36 37 1 0 0 0 0 36 42 1 0 0 0 0 36 47 1 0 0 0 0 37 38 1 0 0 0 0 37102 1 0 0 0 0 37103 1 0 0 0 0 38104 1 0 0 0 0 39 40 1 0 0 0 0 39 43 1 0 0 0 0 39105 1 0 0 0 0 40 44 1 0 0 0 0 40106 1 0 0 0 0 41 42 1 0 0 0 0 41 50 1 0 0 0 0 41107 1 0 0 0 0 43 45 1 0 0 0 0 43108 1 0 0 0 0 44 49 1 0 0 0 0 44109 1 0 0 0 0 45110 1 0 0 0 0 46 48 1 0 0 0 0 46 51 1 0 0 0 0 46111 1 0 0 0 0 47112 1 0 0 0 0 47113 1 0 0 0 0 47114 1 0 0 0 0 48 52 1 0 0 0 0 48115 1 0 0 0 0 49118 1 0 0 0 0 49119 1 0 0 0 0 50120 1 0 0 0 0 50121 1 0 0 0 0 50122 1 0 0 0 0 51 55 2 0 0 0 0 51 56 1 0 0 0 0 53 58 1 0 0 0 0 53 62 2 0 0 0 0 54 57 1 0 0 0 0 54 64 1 0 0 0 0 54127 1 0 0 0 0 55 65 1 0 0 0 0 55128 1 0 0 0 0 56 66 2 0 0 0 0 56129 1 0 0 0 0 58 67 2 0 0 0 0 59 60 1 0 0 0 0 59 69 1 0 0 0 0 59131 1 0 0 0 0 60 67 1 0 0 0 0 60 68 2 0 0 0 0 61 70 1 0 0 0 0 61 77 1 0 0 0 0 61132 1 0 0 0 0 62 68 1 0 0 0 0 63 65 2 0 0 0 0 63 66 1 0 0 0 0 64 73 2 0 0 0 0 64 74 1 0 0 0 0 66134 1 0 0 0 0 67135 1 0 0 0 0 68137 1 0 0 0 0 70 71 2 0 0 0 0 70 79 1 0 0 0 0 71 72 1 0 0 0 0 71 82 1 0 0 0 0 72 73 1 0 0 0 0 72 80 2 0 0 0 0 73138 1 0 0 0 0 74 83 2 0 0 0 0 74140 1 0 0 0 0 75 78 1 0 0 0 0 75 90 1 0 0 0 0 75141 1 0 0 0 0 76 81 1 0 0 0 0 76 87 1 0 0 0 0 76142 1 0 0 0 0 79 91 2 0 0 0 0 79143 1 0 0 0 0 80 83 1 0 0 0 0 81 88 1 0 0 0 0 81144 1 0 0 0 0 82 92 2 0 0 0 0 83145 1 0 0 0 0 84 85 1 0 0 0 0 84 93 1 0 0 0 0 84146 1 0 0 0 0 85 89 1 0 0 0 0 85147 1 0 0 0 0 85148 1 0 0 0 0 86 94 2 0 0 0 0 86 95 1 0 0 0 0 88 96 2 0 0 0 0 88 97 1 0 0 0 0 89 98 1 0 0 0 0 89 99 1 0 0 0 0 89150 1 0 0 0 0 90100 1 0 0 0 0 90151 1 0 0 0 0 90152 1 0 0 0 0 91 92 1 0 0 0 0 92154 1 0 0 0 0 94 96 1 0 0 0 0 95 97 2 0 0 0 0 95155 1 0 0 0 0 96156 1 0 0 0 0 97157 1 0 0 0 0 98159 1 0 0 0 0 98160 1 0 0 0 0 98161 1 0 0 0 0 99162 1 0 0 0 0 99163 1 0 0 0 0 99164 1 0 0 0 0 101169 1 0 0 0 0 101170 1 0 0 0 0 101171 1 0 0 0 0 M END > DB04111 > Balhimycin > C66H73Cl2N9O24 > 1447.2377 > 1445.4146 > 2-[(4-amino-5,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-22-(carbamoylmethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-[4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid > InChI=1/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/f/h72-77,94H,69H2 > CC1C(=O)C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)OC9C(C(C(C(O9)CO)O)O)O)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N > CC1C(=O)C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)OC9C(C(C(C(O9)CO)O)O)O)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N $$$$ SDF file of DB04112 1-Octadecyl-2-Acetamido-2-Deoxy-Sn-Glycerol-3-Phosphoethylmethyl Sulfide 35 34 0 0 0 0 999 V2000 10.9372 -0.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2063 -0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5094 -0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7786 -0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0817 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3509 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6540 -0.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 -0.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 -0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 -0.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 0.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 -0.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 0.1968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6432 -0.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 0.2557 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0710 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 0.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4987 -0.0681 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -5.1160 -0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8814 0.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2296 -0.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9264 -0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6573 -0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3542 0.0496 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.0850 -0.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3061 1.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7338 1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9690 2.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 21 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 M END > DB04112 > 1-Octadecyl-2-Acetamido-2-Deoxy-Sn-Glycerol-3-Phosphoethylmethyl Sulfide > C26H54NO6PS > 539.7488 > 539.3409 > [(2R)-2-acetamido-3-octadecoxypropyl] 2-methylsulfanylethyl hydrogen phosphate > InChI=1/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m1/s1/f/h27,29H > CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCSC)NC(=O)C > CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCSC)NC(=O)C $$$$ SDF file of DB04113 N-Formylpiperidine 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 M END > DB04113 > N-Formylpiperidine > C6H11NO > 113.1576 > 113.0841 > piperidine-1-carbaldehyde > InChI=1/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2 > C1CCN(CC1)C=O > C1CCN(CC1)C=O $$$$ SDF file of DB04114 3-Chloro-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine 21 24 0 0 0 0 999 V2000 1.1552 -2.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 -0.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 -0.0829 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1082 0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 0.8806 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8472 0.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 0.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 1.7997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 1.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4242 0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2648 -0.2663 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 -0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 -0.6022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 12 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 9 20 4 0 0 0 0 20 21 1 0 0 0 0 5 21 1 0 0 0 0 M END > DB04114 > 3-Chloro-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine > C18H19ClN2 > 298.8099 > 298.1237 > 7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine > InChI=1/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1/f/h20H2 > CCC1=CC2CC(C1)C3=C(C4=C(C=C(C=C4)Cl)N=C3C2)N > CCC1=C[C@H]2C[C@@H](C1)C3=C(C4=C(C=C(C=C4)Cl)N=C3C2)N $$$$ SDF file of DB04115 Berberine 25 29 0 0 0 0 999 V2000 2.6571 3.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 2.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 2.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 -0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 -0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 -0.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6138 -1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 -1.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 -1.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 -1.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 -1.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 -1.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 -1.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 -0.6765 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2281 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 0.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 9 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 8 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 6 22 4 0 0 0 0 22 23 4 0 0 0 0 3 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M CHG 1 20 1 M END > DB04115 > Berberine > C20H18NO4+ > 336.3612 > 336.1236 > 16,17-dimethoxy-5,7-dioxa-13$l^{5}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15(20),16,18-octaen-13-ylium > InChI=1/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 > COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC > COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC $$$$ SDF file of DB04116 Allolactose 23 24 0 0 0 0 999 V2000 -0.9630 -2.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -2.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -1.4348 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9630 -1.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -0.1973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2485 0.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 0.2152 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8949 -0.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 0.2152 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3238 -0.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 1.0402 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3238 1.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 1.4527 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8949 2.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 1.0402 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4660 1.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 0.2152 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6775 1.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -0.1973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1064 0.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -1.0223 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1064 -1.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB04116 > Allolactose > C12H22O11 > 342.2965 > 342.1162 > (2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol > InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12-/m1/s1 > C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O > C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O $$$$ SDF file of DB04117 4-(N,N-Dimethylamino)Cinnamoyl-Coa 61 64 0 0 0 0 999 V2000 -5.9321 -8.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 -8.9159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3509 -9.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 -8.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8436 -9.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0899 -8.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0037 -7.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -7.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 -6.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 -6.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 -6.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 -5.5972 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -5.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 -4.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 -4.1056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -3.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 -2.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -1.7935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -0.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7895 -0.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4569 -1.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0552 0.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 1.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8018 2.1595 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.6223 2.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 2.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 2.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 3.4649 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.7056 4.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 2.7975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 3.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7995 3.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 4.0992 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1321 4.9242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 5.1792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1375 4.5117 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9625 4.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 3.8443 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0925 3.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 2.8881 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 2.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 3.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 2.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 5.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 6.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 7.2987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 7.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 7.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 8.2812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 7.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 6.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 5.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 6.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6711 -7.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 -7.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 2 0 0 0 0 41 50 1 0 0 0 0 50 51 4 0 0 0 0 51 52 4 0 0 0 0 52 53 4 0 0 0 0 53 54 4 0 0 0 0 54 55 1 0 0 0 0 54 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 4 0 0 0 0 58 59 4 0 0 0 0 50 59 4 0 0 0 0 53 59 4 0 0 0 0 7 60 4 0 0 0 0 60 61 4 0 0 0 0 4 61 4 0 0 0 0 M END > DB04117 > 4-(N,N-Dimethylamino)Cinnamoyl-Coa > C32H47N8O17P3S > 940.7453 > 940.1993 > S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-3-(4-dimethylaminophenyl)prop-2-enethioate > InChI=1/C32H47N8O17P3S/c1-32(2,27(44)30(45)35-12-11-22(41)34-13-14-61-23(42)10-7-19-5-8-20(9-6-19)39(3)4)16-54-60(51,52)57-59(49,50)53-15-21-26(56-58(46,47)48)25(43)31(55-21)40-18-38-24-28(33)36-17-37-29(24)40/h5-10,17-18,21,25-27,31,43-44H,11-16H2,1-4H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b10-7+/t21-,25-,26-,27+,31-/m1/s1/f/h34-35,46-47,49,51H,33H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC=C(C=C4)N(C)C)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)\C=C\C4=CC=C(C=C4)N(C)C)O $$$$ SDF file of DB04118 N-Coeleneterazine 37 42 0 0 0 0 999 V2000 1.6223 0.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 -0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 -0.6003 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4394 -0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 -0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 0.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 1.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 2.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 2.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 1.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 0.0672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 0.2247 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3328 1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0961 1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0961 2.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 -0.1878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 -1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 -1.0128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -1.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 -2.0523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 -1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 -2.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9052 -2.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 -2.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 -2.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 4 0 0 0 0 5 14 4 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 16 28 1 0 0 0 0 28 29 1 0 0 0 0 3 29 1 0 0 0 0 29 30 2 0 0 0 0 26 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 1 0 0 0 0 34 36 4 0 0 0 0 36 37 4 0 0 0 0 31 37 4 0 0 0 0 M END > DB04118 > N-Coeleneterazine > C30H25N3O4 > 491.5372 > 491.1845 > (2S)-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-8-(phenylmethyl)-7,8-dihydroimidazo[3,2-a]pyrazin-3-one > InChI=1/C30H25N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,26,31,34,36H,17-18H2/t26u,30-/m0/s1 > C1=CC=C(C=C1)CC2C3=NC(C(=O)N3C=C(N2)C4=CC=C(C=C4)O)(CC5=CC6=CC=CC=C6C=C5)OO > C1=CC=C(C=C1)CC2C3=N[C@@](C(=O)N3C=C(N2)C4=CC=C(C=C4)O)(CC5=CC6=CC=CC=C6C=C5)OO $$$$ SDF file of DB04119 Hexatantalum Dodecabromide 18 36 0 0 0 0 999 V2000 1.2832 0.4348 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 0.6634 0.0000 Ta 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 1.1400 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 0.1494 0.0000 Ta 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 -0.4169 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 0.4646 0.0000 Ta 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -0.2552 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 0.0050 0.0000 Ta 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 -0.7933 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 -0.5338 0.0000 Ta 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 0.0441 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -1.1316 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 -0.1452 0.0000 Ta 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 0.2947 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 -0.8363 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 0.6351 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -0.5595 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 0.8405 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 4 8 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 6 10 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 4 13 1 0 0 0 0 6 13 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 13 15 1 0 0 0 0 4 15 1 0 0 0 0 13 16 1 0 0 0 0 4 16 1 0 0 0 0 10 17 1 0 0 0 0 4 17 1 0 0 0 0 8 18 1 0 0 0 0 4 18 1 0 0 0 0 M END > DB04119 > Hexatantalum Dodecabromide > 2$l^{2},4$l^{2},6$l^{2},8$l^{2},10$l^{2},12$l^{2},13$l^{2},14$l^{2},15$l^{2},16$l^{2},17$l^{2},18$l^{2}-dodecabroma-1,3,5,7,9,11-hexatantalanonadecacyclo[5.5.1.1^{1,5}.1^{1,5}.1^{1,9}.1^{3,7}.1^{3,9}.0^{1,5}.0^{1,7}.0^{1,9}.0^{1,11}.0^{3,5}.0^{3,7}.0^{3,9}.0^{3,11}.0^{5,7}.0^{5,11}.0^{7,9}.0^{9,11}]octadecane $$$$ SDF file of DB04120 4-Methyl-1,2-Benzenediol 9 9 0 0 0 0 999 V2000 0.1588 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 2 9 4 0 0 0 0 M END > DB04120 > 4-Methyl-1,2-Benzenediol > C7H8O2 > 124.1372 > 124.0524 > 4-methylbenzene-1,2-diol > InChI=1/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 > CC1=CC(=C(C=C1)O)O > CC1=CC(=C(C=C1)O)O $$$$ SDF file of DB04121 Guanosine-3'-Monophosphate-5'-Diphosphate 32 34 0 0 0 0 999 V2000 2.4474 -1.6281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -2.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 -1.6281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 -2.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -1.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 -2.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -3.1205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 -2.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 -3.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 -4.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -2.8656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 -1.0010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2506 -0.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 0.3339 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4806 1.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 1.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 2.0746 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.2033 2.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 1.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 2.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 3.0308 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 3.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 2.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 3.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 0.0789 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1876 0.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 1.3843 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 1.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0151 2.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 -0.7461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1876 -1.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 25 31 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > DB04121 > Guanosine-3'-Monophosphate-5'-Diphosphate > C10H16N5O14P3 > 523.1804 > 522.9907 > [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C10H16N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(28-30(18,19)20)3(27-9)1-26-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1/f/h13,18-19,21-22,24H,11H2 > C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O)NC(=NC2=O)N $$$$ SDF file of DB04122 Beta-D-Glucose-6-Phosphate 16 16 0 0 0 0 999 V2000 -0.8038 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -1.1344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0893 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 0.1031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6252 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 0.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 0.5156 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 -0.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8038 1.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 0.1031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2327 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2327 -1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > DB04122 > Beta-D-Glucose-6-Phosphate > C6H13O9P > 260.1358 > 260.0297 > [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate > InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1/f/h11-12H > C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB04123 (P-Iodophenylacetylamino)Methylphosphinic Acid 15 15 0 0 0 0 999 V2000 0.1429 -2.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -2.5850 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.5718 -2.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -1.3475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -0.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 2.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 3.1900 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 9 15 4 0 0 0 0 M END > DB04123 > (P-Iodophenylacetylamino)Methylphosphinic Acid > C9H10INO3P+ > 338.0588 > 337.9443 > hydroxy-[[[2-(4-iodophenyl)acetyl]amino]methyl]-oxophosphanium > InChI=1/C9H8INO3P/c10-8-3-1-7(2-4-8)5-9(12)11-6-15(13)14/h1-4H,5-6H2/q-1/p+2/fC9H10INO3P/h11,13H/q+1 > C1=CC(=CC=C1CC(=O)NC[P+](=O)O)I > C1=CC(=CC=C1CC(=O)NC[P+](=O)O)I $$$$ SDF file of DB04124 Aurodox 58 60 0 0 0 0 999 V2000 0.8450 -4.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 -3.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -4.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0661 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 -3.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -2.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 0.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 1.5027 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8954 1.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 2.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 2.1158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0614 1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 2.9005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2149 3.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2149 3.9804 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5475 4.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 4.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 4.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 4.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 4.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 4.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1347 3.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 4.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 5.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 4.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 3.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 3.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 3.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9769 3.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 4.7272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5581 5.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 5.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0508 5.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 4.2353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2545 5.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 3.5679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3094 3.5679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -4.8727 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1559 -4.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 -5.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -5.8289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6379 -6.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 -5.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 -5.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 -4.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3559 -5.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 -6.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 -7.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7543 -7.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 -6.2705 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0801 -6.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 -5.4858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5900 -5.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 30 37 1 0 0 0 0 37 38 2 0 0 0 0 20 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 18 41 1 0 0 0 0 41 42 1 0 0 0 0 3 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 46 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 43 57 1 0 0 0 0 57 58 1 0 0 0 0 M END > DB04124 > Aurodox > C44H62N2O12 > 810.9693 > 810.4303 > (2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(2-hydroxy-1-methyl-4-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]butanamide > InChI=1/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,49-52,54-55H,11,24H2,1-9H3,(H,45,53)/b12-10-,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29-,31-,32+,35+,36+,37-,38+,39+,40-,44-/m1/s1/f/h45H > CCC(C(=O)NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C)C(=O)C2=C(N(C=CC2=O)C)O)O)O)OC)C3(C(C(C(C(O3)C=CC=CC)(C)C)O)O)O > CC[C@H](C(=O)NC\C=C\C=C(/C)\[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)\C=C\C=C\C=C(/C)\C(=O)C2=C(N(C=CC2=O)C)O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)\C=C\C=C/C)(C)C)O)O)O $$$$ SDF file of DB04125 N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine 36 39 0 0 0 0 999 V2000 -0.8499 -3.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 -3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 -3.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -2.7113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -1.0455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 -1.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -2.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 -0.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 -0.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 0.3903 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4434 0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 -0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 -0.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 -1.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 -0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 -0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 -0.3992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -1.9479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 1.2309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 1.7149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 1.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 2.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 2.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 2.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 2.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 3.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5865 2.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5865 2.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8725 1.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 2.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 1.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 35 36 4 0 0 0 0 27 36 4 0 0 0 0 M END > DB04125 > N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine > C26H29N5O4S > 507.6046 > 507.194 > 3-[(2S)-3-(4-acetylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide > InChI=1/C26H29N5O4S/c1-18(32)30-11-13-31(14-12-30)26(33)24(16-19-5-4-8-22(15-19)25(27)28)29-36(34,35)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m0/s1/f/h27H,28H2/b27-25- > CC(=O)N1CCN(CC1)C(=O)C(CC2=CC=CC(=C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3 > CC(=O)N1CCN(CC1)C(=O)[C@H](CC2=CC=CC(=C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3 $$$$ SDF file of DB04126 N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane 22 21 0 0 0 0 999 V2000 -3.5724 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1434 -1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > DB04126 > N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane > C15H28N2O5 > 316.3932 > 316.1998 > (3S)-3-hydroxy-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid > InChI=1/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1/f/h16-17,19H > CC(C)CCNC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)O > CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)O $$$$ SDF file of DB04127 Beta-D-Arabinofuranose-5'-Phosphate 14 14 0 0 0 0 999 V2000 2.0010 1.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 0.5530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6218 0.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -0.0994 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5326 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 0.3597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 0.1987 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -0.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 1.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 0.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 -0.6593 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7855 -1.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 -0.2561 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3514 -0.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > DB04127 > Beta-D-Arabinofuranose-5'-Phosphate > C5H11O8P > 230.1098 > 230.0192 > [(2R,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m1/s1/f/h9-10H > C(C1C(C(C(O1)O)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)OP(=O)(O)O $$$$ SDF file of DB04128 5-Nitroso-6-Ribityl-Amino-2,4(1h,3h)-Pyrimidinedione 20 20 0 0 0 0 999 V2000 -1.7505 -3.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -2.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -2.4131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3215 -2.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -1.5881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7505 -1.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 -1.1756 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3930 -1.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 -0.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 0.0619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 0.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 1.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 0.8869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 1.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 2.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 2.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 2.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 2.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 2.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 1.2994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 11 20 1 0 0 0 0 M END > DB04128 > 5-Nitroso-6-Ribityl-Amino-2,4(1h,3h)-Pyrimidinedione > C9H14N4O7 > 290.2301 > 290.0862 > 5-nitroso-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione > InChI=1/C9H14N4O7/c14-2-4(16)6(17)3(15)1-10-7-5(13-20)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1/f/h10-12H > C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N=O > C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N=O $$$$ SDF file of DB04129 Willardiine 14 14 0 0 0 0 999 V2000 1.2248 -0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.0607 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2041 -0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB04129 > Willardiine > C7H9N3O4 > 199.1641 > 199.0593 > (2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid > InChI=1/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1/f/h9,12H > C1=CN(C(=O)NC1=O)CC(C(=O)O)N > C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N $$$$ SDF file of DB04130 5-Methoxybenzimidazole 11 12 0 0 0 0 999 V2000 2.2716 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 -0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 0.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 -0.5549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 3 11 4 0 0 0 0 M END > DB04130 > 5-Methoxybenzimidazole > C8H8N2O > 148.1619 > 148.0637 > 6-methoxy-1H-benzimidazole > InChI=1/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)/f/h10H > COC1=CC2=C(C=C1)N=CN2 > COC1=CC2=C(C=C1)N=CN2 $$$$ SDF file of DB04131 10-(4-Dimethylamino-5-Hydroxy-6-Methyl-Tetrahydro-Pyran-2-Yloxy)-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphthacene-5,12-Dione 37 41 0 0 0 0 999 V2000 2.7010 -0.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 -1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -1.2276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8965 -1.8328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -0.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 0.0099 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6214 0.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 1.2474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0503 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 1.2474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7648 2.0724 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4793 2.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 2.4849 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0503 3.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 2.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 0.8349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 -0.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 0.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 -0.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 0.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 -0.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 0.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 -0.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3799 -1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 -1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 -2.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 -1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 -1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 25 31 4 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 22 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 19 36 4 0 0 0 0 36 37 1 0 0 0 0 3 37 1 0 0 0 0 M END > DB04131 > 10-(4-Dimethylamino-5-Hydroxy-6-Methyl-Tetrahydro-Pyran-2-Yloxy)-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphthacene-5,12-Dione > C28H33NO8 > 511.5635 > 511.2206 > (7S,9S)-7-[(2R,4S,5S,6S)-4-dimethylamino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione > InChI=1/C28H33NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-31,33,35H,5,10-12H2,1-4H3/t13-,17-,19-,20-,24+,28-/m0/s1 > CCC1(CC(C2=C(C1)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)O)N(C)C)O > CC[C@]1(C[C@@H](C2=C(C1)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O $$$$ SDF file of DB04132 S-Hexylglutathione 26 25 0 0 0 0 999 V2000 5.6139 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 -0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 -0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 -0.4481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -0.3932 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8274 -0.7779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 -0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 0.4862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9534 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 -0.6680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7149 -1.4924 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3813 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3496 0.5961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1111 -0.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 0.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 0.8159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6956 1.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 1.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 2.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 1 16 1 M END > DB04132 > S-Hexylglutathione > C16H30N3O6S+ > 392.4909 > 392.1855 > [(2S)-5-[[(2R)-1-(carboxymethylamino)-3-hexylsulfanyl-1-oxopropan-2-yl]amino]-1-hydroxy-1,5-dioxopentan-2-yl]azanium > InChI=1/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12-/m0/s1/fC16H30N3O6S/h17-19,21,24H/q+1 > CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+] > CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] $$$$ SDF file of DB04133 Degraded Cephaloridine 22 23 0 0 0 0 999 V2000 -0.8991 -3.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 -2.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 -2.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -1.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 -0.8338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9413 -1.0053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 -1.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 -0.0492 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4314 0.5639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 1.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 1.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 1.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 2.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 3.0012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 3.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 4.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 3.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 -0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -3.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 -2.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 13 17 4 0 0 0 0 8 18 1 0 0 0 0 18 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > DB04133 > Degraded Cephaloridine > C14H16N2O4S2 > 340.4178 > 340.0551 > (2R)-5-methyl-2-[(1R)-2-oxo-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid > InChI=1/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/t10-,13-/m1/s1/f/h15,19H > CC1=C(NC(SC1)C(C=O)NC(=O)CC2=CC=CS2)C(=O)O > CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)CC2=CC=CS2)C(=O)O $$$$ SDF file of DB04134 6-Amino Hexanoic Acid 9 8 0 0 0 0 999 V2000 2.6975 -0.1305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 -0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 0.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 1.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 -0.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB04134 > 6-Amino Hexanoic Acid > C6H13NO2 > 131.1729 > 131.0946 > 6-aminohexanoic acid > InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H > C(CCC(=O)O)CCN > C(CCC(=O)O)CCN $$$$ SDF file of DB04135 5-Fluoro-4-(S)-Hydroxy-3,4-Dihydropyrimidine 9 9 0 0 0 0 999 V2000 -0.0000 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > DB04135 > 5-Fluoro-4-(S)-Hydroxy-3,4-Dihydropyrimidine > C4H5FN2O2 > 132.0931 > 132.0335 > (4S)-5-fluoro-4-hydroxy-3,4-dihydro-1H-pyrimidin-2-one > InChI=1/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/t3-/m0/s1/f/h6-7H > C1=C(C(NC(=O)N1)O)F > C1=C([C@@H](NC(=O)N1)O)F $$$$ SDF file of DB04136 Lysophosphotidylserine 32 31 0 0 0 0 999 V2000 9.5884 1.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 0.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1810 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5487 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7737 0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1414 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 0.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 -0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 -0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -0.3080 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4060 0.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 -0.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 -1.0852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1601 -1.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 -0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 -1.3325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4854 -1.0499 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -4.7680 -1.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 -0.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2605 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4032 0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1783 0.3279 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.8106 -0.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3211 1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6888 1.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0962 1.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END > DB04136 > Lysophosphotidylserine > C21H44NO9P > 485.5491 > 485.2754 > (2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-(1-hydroxypentadecoxy)propoxy]phosphoryl]oxypropanoic acid > InChI=1/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/t18-,19+,20?/m1/s1/f/h25,27H > CCCCCCCCCCCCCCC(O)OCC(COP(=O)(O)OCC(C(=O)O)N)O > CCCCCCCCCCCCCCC(O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O $$$$ SDF file of DB04137 Guanosine-5'-Triphosphate 32 34 0 0 0 0 999 V2000 1.7949 -1.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.7339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -1.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -3.2263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -3.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -4.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -2.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -1.1068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9031 -0.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 0.2280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1331 1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 1.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 1.9688 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.8558 2.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 2.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 2.9250 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8192 3.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 2.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 3.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 2.4834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 3.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 1.9314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 1.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -0.0269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8401 0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -0.8519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8401 -1.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 14 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > DB04137 > Guanosine-5'-Triphosphate > C10H16N5O14P3 > 523.1804 > 522.9907 > [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate > InChI=1/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h13,19-20,22,24H,11H2 > C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N $$$$ SDF file of DB04138 2,4-Dinitro,5-[Bis(2-Bromoethyl)Amino]-N-(2',3'-Dioxopropyl)Benzamide 27 27 0 0 0 0 999 V2000 -0.6086 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -2.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 -0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 -1.2528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 -2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 -2.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 -3.3153 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 -1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 -0.8403 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 1.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 1.6347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 2.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 2.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 3.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 4.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 0.3972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 1.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END > DB04138 > 2,4-Dinitro,5-[Bis(2-Bromoethyl)Amino]-N-(2',3'-Dioxopropyl)Benzamide > C14H14Br2N4O7 > 510.0916 > 507.9229 > 5-(bis(2-bromoethyl)amino)-N-(2,3-dioxopropyl)-2,4-dinitrobenzamide > InChI=1/C14H14Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)/f/h17H > C1=C(C(=CC(=C1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)C=O > C1=C(C(=CC(=C1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)C=O $$$$ SDF file of DB04139 6-Hydroxypropylthymine 13 13 0 0 0 0 999 V2000 -0.6595 -1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -0.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 0.6663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 1.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.6663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -0.5712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > DB04139 > 6-Hydroxypropylthymine > C8H12N2O3 > 184.1925 > 184.0848 > 6-(3-hydroxypropyl)-5-methyl-1H-pyrimidine-2,4-dione > InChI=1/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)/f/h9-10H > CC1=C(NC(=O)NC1=O)CCCO > CC1=C(NC(=O)NC1=O)CCCO $$$$ SDF file of DB04140 1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide 29 31 0 0 0 0 999 V2000 0.3203 -4.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -3.6983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -2.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 -2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 -1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -1.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 -1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 -2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -0.3983 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 -0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 -0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 0.4267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 1.6642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 0.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 2.9017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 0.8392 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8231 0.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 -0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 0.8392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 0.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 12 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > DB04140 > 1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide > C19H21N3O6S > 419.4515 > 419.1151 > (4R)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-6-oxo-1-(phenylmethyl)-1,3-diazinane-4-carboxamide > InChI=1/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1/f/h20H > COC1=CC=C(C=C1)S(=O)(=O)N2CN(C(=O)CC2C(=O)NO)CC3=CC=CC=C3 > COC1=CC=C(C=C1)S(=O)(=O)N2CN(C(=O)C[C@@H]2C(=O)NO)CC3=CC=CC=C3 $$$$ SDF file of DB04141 2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol 18 18 0 0 0 0 999 V2000 1.6274 -4.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -2.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 -1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -0.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 0.3438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1985 0.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 1.5813 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9129 1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 1.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 1.9938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5160 2.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 1.5813 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9449 1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 0.7563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9449 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > DB04141 > 2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol > C12H24O6 > 264.3154 > 264.1573 > (2R,3R,4S,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9+,10+,11-,12-/m1/s1 > CCCCCCOC1C(C(C(C(O1)CO)O)O)O > CCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB04142 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide 28 30 0 0 0 0 999 V2000 2.9523 1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 1.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 1.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 -0.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 -1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 -1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 -1.5381 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 -2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 -3.1074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 -2.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 -3.4504 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 1.6221 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1106 0.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 2.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 2.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 1.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 2.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 3 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 14 22 4 0 0 0 0 7 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > DB04142 > 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide > C19H17Br2NO5S > 531.215 > 528.9194 > 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide > InChI=1/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3 > CCC1=C(C2=C(O1)C=C(C=C2)S(=O)(=O)N(C)C)C(=O)C3=CC(=C(C(=C3)Br)O)Br > CCC1=C(C2=C(O1)C=C(C=C2)S(=O)(=O)N(C)C)C(=O)C3=CC(=C(C(=C3)Br)O)Br $$$$ SDF file of DB04143 Indole-3-Glycerol Phosphate 19 20 0 0 0 0 999 V2000 1.2279 0.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 -0.2877 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9308 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 -1.2439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -2.0285 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 -1.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -2.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 -2.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1311 -0.1162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6831 -0.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 1.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 2.0033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 2.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 0.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 11 19 4 0 0 0 0 14 19 4 0 0 0 0 M END > DB04143 > Indole-3-Glycerol Phosphate > C11H14NO6P > 287.2057 > 287.0559 > [(2R,3S)-2,3-dihydroxy-3-(1H-indol-3-yl)propyl] dihydrogen phosphate > InChI=1/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/t10-,11+/m1/s1/f/h15-16H > C1=CC=C2C(=C1)C(=CN2)C(C(COP(=O)(O)O)O)O > C1=CC=C2C(=C1)C(=CN2)[C@@H]([C@@H](COP(=O)(O)O)O)O $$$$ SDF file of DB04144 Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone 39 43 0 0 0 0 999 V2000 -0.1897 -4.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -4.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 -3.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3202 -3.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 -2.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -1.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 -1.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 -1.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8866 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 -0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 -1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 -2.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 -0.7052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 0.1198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2780 0.3747 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2069 -0.2927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4444 -1.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4444 0.4218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4444 1.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 1.8507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6819 1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 0.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3202 2.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 2.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 3.5132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 2.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 1.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 2.0595 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 7 12 4 0 0 0 0 3 12 4 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 1 0 0 0 0 29 31 4 0 0 0 0 31 32 4 0 0 0 0 26 32 4 0 0 0 0 15 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 1 0 0 0 0 36 38 4 0 0 0 0 38 39 4 0 0 0 0 33 39 4 0 0 0 0 M END > DB04144 > Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone > C25H24Cl2N2O2 > 455.3763 > 454.1215 > (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydro-1H-imidazole > InChI=1/C25H24Cl2N2O2/c1-15(2)31-22-14-20(30-3)12-13-21(22)25-28-23(16-4-8-18(26)9-5-16)24(29-25)17-6-10-19(27)11-7-17/h4-15,23-24H,1-3H3,(H,28,29)/t23-,24+/f/h28H/m0/s1 > CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl > CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@@H]([C@@H](N2)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl $$$$ SDF file of DB04145 Pyridin-3-Ylmethanol 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 M END > DB04145 > Pyridin-3-Ylmethanol > C6H7NO > 109.1259 > 109.0528 > pyridin-3-ylmethanol > InChI=1/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2 > C1=CC(=CN=C1)CO > C1=CC(=CN=C1)CO $$$$ SDF file of DB04146 I-Coeleneterazine 34 38 0 0 0 0 999 V2000 1.8826 0.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 -0.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 -0.4080 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6997 -0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -0.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -0.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5153 1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 1.5908 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 0.2594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 0.4170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0725 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 0.0045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -0.8205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 -1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -1.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -2.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 -2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 23 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 1 0 0 0 0 31 33 4 0 0 0 0 33 34 4 0 0 0 0 28 34 4 0 0 0 0 M END > DB04146 > I-Coeleneterazine > C26H22IN3O4 > 567.3751 > 567.0655 > (2S)-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-iodophenyl)methyl]-8-(phenylmethyl)-7,8-dihydroimidazo[3,2-a]pyrazin-3-one > InChI=1/C26H22IN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22u,26-/m0/s1 > C1=CC=C(C=C1)CC2C3=NC(C(=O)N3C=C(N2)C4=CC=C(C=C4)O)(CC5=CC=C(C=C5)I)OO > C1=CC=C(C=C1)CC2C3=N[C@@](C(=O)N3C=C(N2)C4=CC=C(C=C4)O)(CC5=CC=C(C=C5)I)OO $$$$ SDF file of DB04147 Lauryl Dimethylamine-N-Oxide 16 15 0 0 0 0 999 V2000 5.1245 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 -0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5739 -0.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 0.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 -0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 0.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 -0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7087 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 -0.0238 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8211 -0.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 0.3566 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M CHG 2 13 1 16 -1 M END > DB04147 > Lauryl Dimethylamine-N-Oxide > C14H31NO > 229.402 > 229.2406 > N,N-dimethyldodecan-1-amine oxide > InChI=1/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3 > CCCCCCCCCCCC[N+](C)(C)[O-] > CCCCCCCCCCCC[N+](C)(C)[O-] $$$$ SDF file of DB04148 Terminal Dimethyl 2 0 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 M END > DB04148 > Terminal Dimethyl > C2H8 > 32.0849 > 32.0626 > methane > InChI=1/2CH4/h2*1H4 > C.C > C.C $$$$ SDF file of DB04149 (R)-Rolipram 20 22 0 0 0 0 999 V2000 -2.2227 -1.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 -1.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 -1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 -1.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 -0.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 -0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 0.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 1.1501 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4183 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6878 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 -0.5177 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8732 -1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 -0.6572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 0.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 0.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 M END > DB04149 > (R)-Rolipram > C16H21NO3 > 275.3428 > 275.1521 > (4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one > InChI=1/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1/f/h17H > COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3 > COC1=C(C=C(C=C1)[C@H]2CC(=O)NC2)OC3CCCC3 $$$$ SDF file of DB04150 Threonine Derivative 25 25 0 0 0 0 999 V2000 -0.7551 -2.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 -2.7346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0407 -3.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -2.3221 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6738 -1.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 -1.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 -0.2596 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7551 0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 1.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 2.6279 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 2.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 3.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 2.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 2.6279 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 1.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 0.1529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 1.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 1.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 -2.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 -2.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 -3.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 10 18 4 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END > DB04150 > Threonine Derivative > C15H18I2N2O6 > 576.1222 > 575.9254 > (2R,3R)-2-[[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]-3-hydroxybutanoic acid > InChI=1/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11+,12-/m1/s1/f/h18-19,24H > CC(C(C(=O)O)NC(=O)C(CC1=CC(=C(C(=C1)I)O)I)NC(=O)C)O > C[C@H]([C@H](C(=O)O)NC(=O)[C@H](CC1=CC(=C(C(=C1)I)O)I)NC(=O)C)O $$$$ SDF file of DB04151 4-Methyl-Histidine 12 12 0 0 0 0 999 V2000 2.5890 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 0.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6228 0.7023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 -0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 0.0386 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8842 0.8594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 -0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 -1.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 0.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 5 12 4 0 0 0 0 2 12 4 0 0 0 0 M END > DB04151 > 4-Methyl-Histidine > 2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid $$$$ SDF file of DB04152 2-Amino-3-(3-Hydroxy-7,8-Dihydro-6h-Cyclohepta[D]-4-Isoxazolyl)Propionic Acid 31 32 0 1 0 0 0 0 0999 V2000 5.6671 -2.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9650 -0.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 2.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 2.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2467 -1.9436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 0.5214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -2.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9407 -3.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 -1.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5263 -1.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1471 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 -2.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 0.8209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6591 -1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6283 1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 -3.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 -3.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6744 -3.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 -3.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 -1.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0435 -2.3511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 -0.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 0.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -0.5762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2757 0.2158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -1.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 -0.0837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 3.0786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 16 2 0 0 0 0 3 17 1 0 0 0 0 3 31 1 0 0 0 0 4 17 2 0 0 0 0 5 16 1 0 0 0 0 5 28 1 0 0 0 0 15 6 1 6 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 M END > DB04152 > 2-Amino-3-(3-Hydroxy-7,8-Dihydro-6h-Cyclohepta[D]-4-Isoxazolyl)Propionic Acid > C11H14N2O4 > 238.2399 > 238.0954 > (2S)-2-amino-3-(3-oxo-7,8-dihydro-6H-cyclohepta[d][1,2]oxazol-4-yl)propanoic acid > InChI=1/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1/f/h13,15H > C1CC=C(C2=C(C1)ONC2=O)CC(C(=O)O)N > C1CC=C(C2=C(C1)ONC2=O)C[C@@H](C(=O)O)N $$$$ SDF file of DB04153 S-Hydroxymethyl Glutathione 22 21 0 0 0 0 999 V2000 3.0203 1.4062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 0.5812 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3058 0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 -0.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 0.5812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 0.1687 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5521 -0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 -1.0688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 -1.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -2.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 1.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 0.1688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -0.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 0.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 -0.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 0.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > DB04153 > S-Hydroxymethyl Glutathione > C11H19N3O7S > 337.3495 > 337.0944 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1/f/h13-14,17,20H > C(CC(=O)NC(CSCO)C(=O)NCC(=O)O)C(C(=O)O)N > C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N $$$$ SDF file of DB04154 N-Methyl-N-[3-(6-Phenyl[1,2,4]Triazolo[4,3-B]Pyridazin-3-Yl)Phenyl]Acetamide 26 29 0 0 0 0 999 V2000 -0.2449 -1.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 -1.8811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 -2.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 -2.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -3.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2182 -0.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8592 -0.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 1.5818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 2.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 0.7568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 1.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 -0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -0.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 -0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 12 20 4 0 0 0 0 15 20 4 0 0 0 0 18 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 M END > DB04154 > N-Methyl-N-[3-(6-Phenyl[1,2,4]Triazolo[4,3-B]Pyridazin-3-Yl)Phenyl]Acetamide > C20H17N5O > 343.3819 > 343.1433 > N-methyl-N-[3-(6-phenyl-[1,2,4]triazolo[5,4-f]pyridazin-3-yl)phenyl]acetamide > InChI=1/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3 > CC(=O)N(C)C1=CC=CC(=C1)C2=NN=C3N2N=C(C=C3)C4=CC=CC=C4 > CC(=O)N(C)C1=CC=CC(=C1)C2=NN=C3N2N=C(C=C3)C4=CC=CC=C4 $$$$ SDF file of DB04155 2-Fluoro-2-Deoxy-Beta-D-Galactopyranosyl-Beta-D-Glucopyranose 23 24 0 0 0 0 999 V2000 -0.6523 -2.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -0.7891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6523 -0.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0621 0.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7766 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0621 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -0.7891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4911 -1.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9200 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 0.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4911 1.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3668 1.6859 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7958 0.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7958 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB04155 > 2-Fluoro-2-Deoxy-Beta-D-Galactopyranosyl-Beta-D-Glucopyranose > C12H21FO10 > 344.2875 > 344.1119 > (2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol > InChI=1/C12H21FO10/c13-5-7(17)6(16)3(1-14)22-12(5)23-10-4(2-15)21-11(20)9(19)8(10)18/h3-12,14-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 > C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)F)O)O)O > C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)F)O)O)O $$$$ SDF file of DB04156 Aspartate Beryllium Trifluoride 13 12 0 0 0 0 999 V2000 1.0798 0.9487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 0.1265 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4695 -0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 0.0090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3443 0.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 -0.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -0.1084 0.0000 Be 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 -0.8544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 0.6375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 0.2440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 -0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 -1.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 0.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB04156 > Aspartate Beryllium Trifluoride > 2-amino-4-hydroxy-4-[(trifluoroberyllio)oxy]butanoic acid $$$$ SDF file of DB04157 N-[(Aminooxy)Carbonyl]Aniline 11 11 0 0 0 0 999 V2000 1.0392 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 M END > DB04157 > N-[(Aminooxy)Carbonyl]Aniline > C7H8N2O2 > 152.1506 > 152.0586 > amino N-phenylcarbamate > InChI=1/C7H8N2O2/c8-11-7(10)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)/f/h9H > C1=CC=C(C=C1)NC(=O)ON > C1=CC=C(C=C1)NC(=O)ON $$$$ SDF file of DB04158 6-(Adenosine Tetraphosphate-Methyl)-7,8-Dihydropterin 48 52 0 0 0 0 999 V2000 -3.7017 0.7978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1284 0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3242 0.5338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 -0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 -1.3384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 -1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 -0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 0.3218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -1.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 -2.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 -2.6505 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.4530 -3.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 -1.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -3.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -2.8770 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.8120 -3.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 -2.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 -2.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 -1.5936 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.2255 -1.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -1.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 -0.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6881 -0.1973 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.1868 0.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 -0.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 0.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 -0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 0.4829 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7616 1.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 1.6439 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5385 1.0430 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3077 1.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 0.3383 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8267 -0.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 2.2646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 2.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 3.5758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 3.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 3.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 4.5476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 3.3151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 2.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 2.0943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 2.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6406 -1.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2444 -0.6076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 31 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 1 0 0 0 0 40 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 36 45 4 0 0 0 0 39 45 4 0 0 0 0 5 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 2 48 1 0 0 0 0 M END > DB04158 > 6-(Adenosine Tetraphosphate-Methyl)-7,8-Dihydropterin > C17H24N10O17P4 > 764.3243 > 764.0271 > [[[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate > InChI=1/C17H24N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h4-5,7,10-11,16,28-29H,1-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H4,19,20,25,26,30)/t7-,10-,11-,16-/m1/s1/f/h20,25,31,33,35,37H,18-19H2 > C1C(=NC2=C(N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O > C1C(=NC2=C(N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O $$$$ SDF file of DB04159 Beta-Hydroxytryptophane 16 17 0 0 0 0 999 V2000 1.7183 -0.1255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 -0.7386 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3593 -0.5670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1927 -1.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 0.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 1.5525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -1.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 -2.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 -1.6947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 5 13 4 0 0 0 0 8 13 4 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB04159 > Beta-Hydroxytryptophane > 2-amino-3-hydroxy-3-(1H-indol-3-yl)propanoic acid $$$$ SDF file of DB04160 Diphosphate 9 8 0 0 0 0 999 V2000 1.4289 0.3667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0458 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.7603 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3020 0.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0458 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.7603 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3020 0.6686 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4289 0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 M CHG 4 1 -1 3 -1 7 -1 8 -1 M END > DB04160 > Diphosphate > H4O7P2 > 177.9751 > 177.9432 > phosphono dihydrogen phosphate > InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H > OP(=O)(O)OP(=O)(O)O > OP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB04161 Propionamide 5 4 0 0 0 0 999 V2000 1.1226 -0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 0.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > DB04161 > Propionamide > C3H7NO > 73.0938 > 73.0528 > propanamide > InChI=1/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2 > CCC(=O)N > CCC(=O)N $$$$ SDF file of DB04162 5-Nitro-6-Ribityl-Amino-2,4(1h,3h)-Pyrimidinedione 21 21 0 0 0 0 999 V2000 1.3609 -3.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 -2.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 -2.4161 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0680 -2.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 -1.5911 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3609 -1.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -1.1786 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7825 -1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 2.5339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 1.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 0.8839 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6464 0.0589 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3609 1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > DB04162 > 5-Nitro-6-Ribityl-Amino-2,4(1h,3h)-Pyrimidinedione > C9H14N4O8 > 306.2295 > 306.0812 > 5-nitro-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione > InChI=1/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1/f/h10-12H > C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)[N+](=O)[O-] > C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)[N+](=O)[O-] $$$$ SDF file of DB04163 5-Phenylsulfanyl-2,4-Quinazolinediamine 19 21 0 0 0 0 999 V2000 1.7833 -1.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 -1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 -0.4935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 0.6334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 -0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 0.7440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 0.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 2.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 -1.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -1.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 7 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 6 18 4 0 0 0 0 18 19 4 0 0 0 0 2 19 4 0 0 0 0 M END > DB04163 > 5-Phenylsulfanyl-2,4-Quinazolinediamine > C14H12N4S > 268.3369 > 268.0783 > 5-phenylsulfanylquinazoline-2,4-diamine > InChI=1/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)/f/h15-16H2 > C1=CC=C(C=C1)SC2=CC=CC3=C2C(=NC(=N3)N)N > C1=CC=C(C=C1)SC2=CC=CC3=C2C(=NC(=N3)N)N $$$$ SDF file of DB04164 1,4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5-Enyl)Amino)Fructose 21 22 0 0 0 0 999 V2000 1.7351 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.9232 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4496 -0.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 0.7268 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7351 1.5518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 0.3143 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3062 0.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 -0.5107 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3062 -0.9232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.5107 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4083 0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 1.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 1.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 0.3143 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5517 0.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 -0.5107 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5517 -0.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -0.9232 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1227 -1.7482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB04164 > 1,4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5-Enyl)Amino)Fructose > C13H23NO7 > 305.3242 > 305.1475 > (1S,2S,3R,6S)-6-[[(2R,3S,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol > InChI=1/C13H23NO7/c1-5-9(12(19)8(16)4-21-5)14-7-2-6(3-15)10(17)13(20)11(7)18/h2,5,7-20H,3-4H2,1H3/t5-,7+,8+,9-,10-,11+,12-,13+/m1/s1 > CC1C(C(C(CO1)O)O)NC2C=C(C(C(C2O)O)O)CO > C[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO $$$$ SDF file of DB04165 Valpromide 10 9 0 0 0 0 999 V2000 1.4289 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB04165 > Valpromide > C8H17NO > 143.2267 > 143.131 > 2-propylpentanamide > InChI=1/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)/f/h9H2 > CCCC(CCC)C(=O)N > CCCC(CCC)C(=O)N $$$$ SDF file of DB04166 2-Aminobenzoic Acid 10 10 0 0 0 0 999 V2000 0.5001 -1.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 1.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -1.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 0.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB04166 > 2-Aminobenzoic Acid > C7H7NO2 > 137.136 > 137.0477 > 2-aminobenzoic acid > InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H > C1=CC=C(C(=C1)C(=O)O)N > C1=CC=C(C(=C1)C(=O)O)N $$$$ SDF file of DB04167 N-Acetyl-L-Glutamine 13 12 0 0 0 0 999 V2000 -1.6380 -0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 -0.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 0.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 0.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2817 0.0723 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3965 0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 1.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 0.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 -0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 -1.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 -1.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB04167 > N-Acetyl-L-Glutamine > C7H12N2O4 > 188.1812 > 188.0797 > (2S)-2-acetamido-5-amino-5-oxopentanoic acid > InChI=1/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1/f/h9,12H,8H2 > CC(=O)NC(CCC(=O)N)C(=O)O > CC(=O)N[C@@H](CCC(=O)N)C(=O)O $$$$ SDF file of DB04168 2-Amino-5-Bromo-6-Phenylpyrimidin-4-Ol 15 16 0 0 0 0 999 V2000 0.7621 -2.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 -0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 1.1000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 2 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 M END > DB04168 > 2-Amino-5-Bromo-6-Phenylpyrimidin-4-Ol > C10H8BrN3O > 266.094 > 264.9851 > 2-amino-5-bromo-6-phenyl-1H-pyrimidin-4-one > InChI=1/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)/f/h13H,12H2 > C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)N)Br > C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)N)Br $$$$ SDF file of DB04169 3,5-Diaminophthalhydrazide 14 15 0 0 0 0 999 V2000 2.0413 -0.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 1.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 0.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -0.4714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -1.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 13 4 0 0 0 0 13 14 4 0 0 0 0 2 14 4 0 0 0 0 M END > DB04169 > 3,5-Diaminophthalhydrazide > C8H8N4O2 > 192.1747 > 192.0647 > 5,7-diamino-2,3-dihydrophthalazine-1,4-dione > InChI=1/C8H8N4O2/c9-3-1-4-6(5(10)2-3)8(14)12-11-7(4)13/h1-2H,9-10H2,(H,11,13)(H,12,14)/f/h11-12H > C1=C(C=C2C(=C1N)C(=O)NNC2=O)N > C1=C(C=C2C(=C1N)C(=O)NNC2=O)N $$$$ SDF file of DB04170 4-Bromo-3-Hydroxy-3-Methyl Butyl Diphosphate 16 15 0 0 0 0 999 V2000 -2.5629 -0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9233 0.1457 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4443 0.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 -1.2650 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 0.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 0.6010 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.1915 1.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 -0.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6692 0.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 -0.5068 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -0.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -0.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 -1.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > DB04170 > 4-Bromo-3-Hydroxy-3-Methyl Butyl Diphosphate > C5H13BrO8P2 > 343.0034 > 341.9269 > [(3R)-4-bromo-3-hydroxy-3-methylbutyl] phosphono hydrogen phosphate > InChI=1/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m1/s1/f/h8-9,11H > CC(CCOP(=O)(O)OP(=O)(O)O)(CBr)O > C[C@@](CCOP(=O)(O)OP(=O)(O)O)(CBr)O $$$$ SDF file of DB04171 D-Isovaline 19 18 0 1 0 0 0 0 0999 V2000 5.2321 -0.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 0.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 1.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -1.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -0.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 8 2 0 0 0 0 4 3 1 6 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > DB04171 > D-Isovaline > C5H11NO2 > 117.1463 > 117.079 > (2R)-2-amino-2-methylbutanoic acid > InChI=1/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1/f/h7H > CCC(C)(C(=O)O)N > CC[C@](C)(C(=O)O)N $$$$ SDF file of DB04172 [2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine 43 45 0 0 0 0 999 V2000 -2.1978 -4.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4826 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 -4.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 -3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -2.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -2.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 -1.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 -1.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 -2.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -1.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 -2.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 -1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 -2.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 -0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4518 -0.7971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 -0.6821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 -0.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5299 0.0389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 0.4312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0071 0.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9552 -0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2838 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 1.4505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 2.2933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 1.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 1.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 2.7381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 3.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 2.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 3.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 4.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 2.4724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 20 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > DB04172 > [2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine > C32H48N6O4S > 612.8263 > 612.3458 > 3-[(2S)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide > InChI=1/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m0/s1/f/h34H,35H2/b34-31- > CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)NC(CC2=CC=CC(=C2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN)C(C)C > CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)N[C@@H](CC2=CC=CC(=C2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN)C(C)C $$$$ SDF file of DB04173 Fructose 12 12 0 0 0 0 999 V2000 -2.0454 0.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6372 0.4078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4129 -0.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 -0.4182 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0523 -0.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -1.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 -1.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 0.3559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4906 0.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 0.8664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0806 1.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB04173 > Fructose > C6H12O6 > 180.1559 > 180.0634 > (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol > InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 > C(C1C(C(C(O1)(CO)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O $$$$ SDF file of DB04174 3'-1-Carboxy-1-Phosphonooxy-Ethoxy-Uridine-Diphosphate-N-Acetylglucosamine 49 51 0 0 0 0 999 V2000 -0.4327 -3.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 -3.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 -4.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 -2.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -1.9737 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7298 -1.8022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4748 -1.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -0.4045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7719 0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 0.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 -0.5760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3859 0.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 -1.3606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8957 -1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 -0.9191 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0609 -1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9998 -0.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7449 0.4787 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.5295 0.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 0.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 1.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 -0.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 0.4176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2826 -0.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 -2.4153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -2.2438 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8008 -3.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 -1.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4362 -2.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 -1.2876 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.4758 -1.5425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 -1.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 -0.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 0.8947 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4336 1.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 1.9747 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6490 2.2296 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3941 3.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 1.5622 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3391 1.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 2.4596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5222 2.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 3.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 3.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 3.7650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0148 3.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 3.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 0 0 0 0 37 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 42 48 1 0 0 0 0 48 49 2 0 0 0 0 M END > DB04174 > 3'-1-Carboxy-1-Phosphonooxy-Ethoxy-Uridine-Diphosphate-N-Acetylglucosamine > C20H32N3O23P3 > 775.3957 > 775.0639 > (2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-phosphonooxypropanoic acid > InChI=1/C20H32N3O23P3/c1-7(25)21-11-15(43-20(2,18(30)31)45-47(33,34)35)13(28)8(5-24)42-17(11)44-49(38,39)46-48(36,37)40-6-9-12(27)14(29)16(41-9)23-4-3-10(26)22-19(23)32/h3-4,8-9,11-17,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,36,37)(H,38,39)(H,22,26,32)(H2,33,34,35)/t8-,9-,11-,12-,13-,14-,15-,16-,17-,20+/m1/s1/f/h21-22,30,33-34,36,38H > CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(C)(C(=O)O)OP(=O)(O)O > CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O[C@](C)(C(=O)O)OP(=O)(O)O $$$$ SDF file of DB04175 Mdl-29951 19 20 0 0 0 0 999 V2000 0.9048 -2.3945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 -1.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 -1.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 -0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3949 -0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 -0.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 1.2943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 1.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 1.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 1.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7881 1.4518 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 -0.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 -1.0232 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -0.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 1.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 6 16 4 0 0 0 0 9 16 4 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > DB04175 > Mdl-29951 > C9H5Cl2NO2 > 230.0475 > 228.9697 > 4,6-dichloro-1H-indole-2-carboxylic acid > InChI=1/C9H5Cl2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)/f/h13H > C1=C(C=C2C(=C1Cl)C=C(N2)C(=O)O)Cl > C1=C(C=C2C(=C1Cl)C=C(N2)C(=O)O)Cl $$$$ SDF file of DB04176 Phosporic Acid Mono-[3,4-Dihydroxy-5-(5-Methoxy-Benzoimidazol-1-Yl)-Tetrahydro-Furan-2-Ylmethyl] Ester 24 26 0 0 0 0 999 V2000 3.0335 -2.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 -2.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -2.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 -1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 -0.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -1.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 -2.3262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 -2.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -2.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -0.2067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3790 0.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 1.1282 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6090 1.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 2.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 2.8690 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 3.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 3.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 0.8733 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3160 1.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 0.0483 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3160 -0.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 3 11 4 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > DB04176 > Phosporic Acid Mono-[3,4-Dihydroxy-5-(5-Methoxy-Benzoimidazol-1-Yl)-Tetrahydro-Furan-2-Ylmethyl] Ester > C13H17N2O8P > 360.2564 > 360.0723 > [(2R,3S,4R,5S)-3,4-dihydroxy-5-(5-methoxybenzimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C13H17N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1/f/h18-19H > COC1=CC2=C(C=C1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O > COC1=CC2=C(C=C1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB04177 4-(3,14-Dihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One 27 31 0 0 0 0 999 V2000 1.3945 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 -0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1090 -0.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8235 -0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8235 -1.6859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5379 -2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -2.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 -1.6859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6801 -2.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 -1.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 -0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6801 -0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6801 0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6901 1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 0.6315 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0184 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 -0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 -0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6901 -1.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 1.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 2.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 2.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 3.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 2.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 M END > DB04177 > 4-(3,14-Dihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One > C23H34O4 > 374.5137 > 374.2457 > 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one > InChI=1/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 > CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O > C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O $$$$ SDF file of DB04178 Di-Stearoyl-3-Sn-Phosphatidylcholine 54 53 0 0 0 0 999 V2000 14.0022 -0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2817 -1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5734 -0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8529 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1447 -0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4242 -1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7159 -0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9954 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2871 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5666 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -0.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1378 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4295 -0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 -1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 -0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 -0.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8515 -0.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 -1.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -0.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 -0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -0.5229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2734 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 0.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 1.5499 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.7944 1.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 1.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 2.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 3.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 4.0035 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0941 4.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 3.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 -0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 0.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2925 -0.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0008 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7213 -0.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4295 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1500 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8583 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5788 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2871 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0076 -0.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7159 -0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4364 -0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1447 -0.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8652 -0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 22 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 M CHG 1 31 1 M END > DB04178 > Di-Stearoyl-3-Sn-Phosphatidylcholine > C44H89NO8P+ > 791.1531 > 790.6326 > 2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium > InChI=1/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1/t42-/m1/s1/fC44H89NO8P/h48H/q+1 > CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC > CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC $$$$ SDF file of DB04179 Benzofuran 9 10 0 0 0 0 999 V2000 0.9455 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 1 9 4 0 0 0 0 4 9 4 0 0 0 0 M END > DB04179 > Benzofuran > C8H6O > 118.1326 > 118.0419 > 1-benzofuran > InChI=1/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H > C1=CC=C2C(=C1)C=CO2 > C1=CC=C2C(=C1)C=CO2 $$$$ SDF file of DB04180 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide 22 23 0 0 0 0 999 V2000 0.0131 -3.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -3.1313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 -3.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -3.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 -1.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 -1.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 -1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 -1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 0.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 0.5812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 2.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 3.0562 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 3.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 2.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 3.0563 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > DB04180 > 4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide > C14H12F2N2O3S > 326.3185 > 326.0537 > N-[(2,4-difluorophenyl)methyl]-4-sulfamoylbenzamide > InChI=1/C14H12F2N2O3S/c15-11-4-1-10(13(16)7-11)8-18-14(19)9-2-5-12(6-3-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)/f/h18H,17H2 > C1=CC(=CC=C1C(=O)NCC2=C(C=C(C=C2)F)F)S(=O)(=O)N > C1=CC(=CC=C1C(=O)NCC2=C(C=C(C=C2)F)F)S(=O)(=O)N $$$$ SDF file of DB04181 Cefotaxime Group 30 31 0 0 0 0 999 V2000 -2.0341 2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 2.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 1.7884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 1.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 1.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 0.5623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 -0.0508 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7879 0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -0.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -0.8355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0809 -1.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3359 -1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2161 -2.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -2.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -1.4486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -3.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -3.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 -2.7478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 -4.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 -4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 -1.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -2.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 2.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 2.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 3.8245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 4.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 4.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 3.4120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 4 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 25 30 4 0 0 0 0 M END > DB04181 > Cefotaxime Group > C14H17N5O5S2 > 399.447 > 399.067 > (2R)-2-[(1R)-1-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid > InChI=1/C14H17N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12,18H,4H2,1-2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1/f/h16,22H,15H2 > CC1=C(NC(SC1)C(C=O)NC(=O)C(=NOC)C2=CSC(=N2)N)C(=O)O > CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)/C(=N\OC)/C2=CSC(=N2)N)C(=O)O $$$$ SDF file of DB04182 (S)-2-Amino-4-[(2s,3r)-2,3,5-Trihydroxy-4-Oxo-Pentyl]Mercapto-Butyric Acid 17 16 0 0 0 0 999 V2000 -2.5335 -0.9604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 -0.1366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7551 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -0.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 0.1630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 0.0881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1421 0.9120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 -0.3613 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7475 -1.1851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 0.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 -0.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9528 -0.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1388 1.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 -0.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB04182 > (S)-2-Amino-4-[(2s,3r)-2,3,5-Trihydroxy-4-Oxo-Pentyl]Mercapto-Butyric Acid > C9H17NO6S > 267.2994 > 267.0777 > (2S)-2-amino-4-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]sulfanylbutanoic acid > InChI=1/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/t5-,7+,8-/m0/s1/f/h15H > C(CSCC(C(C(=O)CO)O)O)C(C(=O)O)N > C(CSC[C@H]([C@H](C(=O)CO)O)O)[C@@H](C(=O)O)N $$$$ SDF file of DB04183 Methylmalonic Acid 8 7 0 0 0 0 999 V2000 0.0000 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB04183 > Methylmalonic Acid > C4H6O4 > 118.088 > 118.0266 > 2-methylpropanedioic acid > InChI=1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/f/h5,7H > CC(C(=O)O)C(=O)O > CC(C(=O)O)C(=O)O $$$$ SDF file of DB04184 Acetate Ion 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M CHG 1 3 -1 M END > DB04184 > Acetate Ion > C2H4O2 > 60.052 > 60.0211 > acetic acid > InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H > CC(=O)O > CC(=O)O $$$$ SDF file of DB04185 Norvaline 8 7 0 0 0 0 999 V2000 1.9755 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -0.1844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2957 -1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 -0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB04185 > Norvaline > C5H11NO2 > 117.1463 > 117.079 > (2S)-2-aminopentanoic acid > InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H > CCCC(C(=O)O)N > CCC[C@@H](C(=O)O)N $$$$ SDF file of DB04186 N'-(Pyrrolidino[2,1-B]Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea 23 26 0 0 0 0 999 V2000 0.9460 -1.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 -0.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3594 -1.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 -2.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 -3.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 -3.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 -3.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 -3.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 -2.4420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -0.1810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5803 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 1.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1943 3.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 2.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 1.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 1.4950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0607 1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 11 23 4 0 0 0 0 15 23 4 0 0 0 0 M END > DB04186 > N'-(Pyrrolidino[2,1-B]Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea > C17H16N4O2 > 308.3345 > 308.1273 > 1-[(9bR)-5-oxo-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-9-yl]-3-pyridin-2-ylurea > InChI=1/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1/f/h19-20H > C1CC2C3=C(C=CC=C3NC(=O)NC4=CC=CC=N4)C(=O)N2C1 > C1C[C@@H]2C3=C(C=CC=C3NC(=O)NC4=CC=CC=N4)C(=O)N2C1 $$$$ SDF file of DB04187 (9s,10s)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene 35 37 0 0 0 0 999 V2000 3.9602 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -2.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5313 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3879 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7556 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7556 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9602 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 11 25 1 0 0 0 0 20 25 4 0 0 0 0 8 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 M END > DB04187 > (9s,10s)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene > C24H27N3O7S > 501.5521 > 501.157 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(9S,10S)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18-,21-,22-/m0/s1/f/h26-27,29,33H > C1=CC=C2C(=C1)C(C(C3=CC=CC=C32)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O > C1=CC=C2C(=C1)[C@@H]([C@H](C3=CC=CC=C32)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O $$$$ SDF file of DB04188 MDL72527 14 13 0 0 0 0 999 V2000 4.6820 -0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 0.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7582 0.3764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 -0.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 -0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 0.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7582 -0.3764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 -0.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 -0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 2 0 0 0 0 M END > DB04188 > MDL72527 > C12H20N2 > 192.3006 > 192.1626 > N,N'-di(buta-2,3-dienyl)butane-1,4-diamine > InChI=1/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2 > C=C=CCNCCCCNCC=C=C > C=C=CCNCCCCNCC=C=C $$$$ SDF file of DB04189 N2-(Carboxyethyl)-L-Arginine 17 16 0 0 0 0 999 V2000 3.2075 1.4319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 0.2335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 0.1586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 0.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 0.0088 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0302 0.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 -0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 -0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 -0.9648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 0.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 -0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 -1.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 -1.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 8 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB04189 > N2-(Carboxyethyl)-L-Arginine > C9H18N4O4 > 246.2636 > 246.1328 > (2S)-2-(2-carboxyethylamino)-5-(diaminomethylideneamino)pentanoic acid > InChI=1/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1/f/h14,16H,10-11H2 > C(CC(C(=O)O)NCCC(=O)O)CN=C(N)N > C(C[C@@H](C(=O)O)NCCC(=O)O)CN=C(N)N $$$$ SDF file of DB04190 Inhibitor Bea425 47 52 0 0 0 0 999 V2000 0.9146 -0.5518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -0.3803 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1474 0.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 1.0174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2117 0.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 0.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 0.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 1.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 1.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 2.4151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 3.1997 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9318 3.8672 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7568 3.8672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 4.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 4.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0523 4.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 4.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0523 3.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 -0.9934 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2514 -0.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 -1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 -1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 -1.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 -1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -1.9496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 -2.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 -3.1757 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9715 -3.8432 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7965 -3.8432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 -4.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -4.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -4.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -4.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -3.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 16 25 1 0 0 0 0 20 25 4 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 29 34 4 0 0 0 0 26 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 38 47 1 0 0 0 0 42 47 4 0 0 0 0 M END > DB04190 > Inhibitor Bea425 > C38H40N2O7 > 636.7334 > 636.2836 > (2R,3R,5R)-3-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)hexanediamide > InChI=1/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32-,33-,34+,35+,36-/m1/s1/f/h39-40H > C1C(C(C2=CC=CC=C21)NC(=O)C(CC(C(C(=O)NC3C(CC4=CC=CC=C34)O)OCC5=CC=CC=C5)O)OCC6=CC=CC=C6)O > C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@@H](C[C@H]([C@H](C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)OCC5=CC=CC=C5)O)OCC6=CC=CC=C6)O $$$$ SDF file of DB04191 Skf 107457 41 41 0 0 0 0 999 V2000 -3.4403 -6.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 -5.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 -4.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 -4.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 -4.4845 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0114 -3.6595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -3.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 -3.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -2.4220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5824 -2.0095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 -1.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -0.7720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 0.4655 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5610 0.0530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 1.2905 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1320 1.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 2.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 2.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 3.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 4.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 3.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 2.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 1.7030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 2.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 3.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 2.9405 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9899 2.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 3.7655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 4.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 3.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 5.0030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2755 5.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 5.4155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 -2.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 -1.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 -2.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -4.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 -4.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -5.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 9 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 5 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 M END > DB04191 > Skf 107457 > C29H47N5O7 > 577.7128 > 577.3475 > [2-[bis[(2S)-2-aminopropanoyl]amino]-3-methylphenyl] (2S)-2-[[(2S)-2-(3-hydroxyhexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoate > InChI=1/C29H47N5O7/c1-9-11-20(35)14-22(36)32-23(15(2)3)26(37)33-24(16(4)5)29(40)41-21-13-10-12-17(6)25(21)34(27(38)18(7)30)28(39)19(8)31/h10,12-13,15-16,18-20,23-24,35H,9,11,14,30-31H2,1-8H3,(H,32,36)(H,33,37)/t18-,19-,20?,23-,24-/m0/s1/f/h32-33H > CCCC(CC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)OC1=CC=CC(=C1N(C(=O)C(C)N)C(=O)C(C)N)C)O > CCCC(CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC1=CC=CC(=C1N(C(=O)[C@H](C)N)C(=O)[C@H](C)N)C)O $$$$ SDF file of DB04193 L-Homoserine 8 7 0 0 0 0 999 V2000 -0.2957 1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 0.1844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5560 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB04193 > L-Homoserine > C4H9NO3 > 119.1192 > 119.0582 > (2S)-2-amino-4-hydroxybutanoic acid > InChI=1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1/f/h7H > C(CO)C(C(=O)O)N > C(CO)[C@@H](C(=O)O)N $$$$ SDF file of DB04194 Chitotriose 43 45 0 0 0 0 999 V2000 -0.6979 -4.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -4.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -5.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 -4.1442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 -3.3192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4456 -2.9067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1600 -3.3192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 -2.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 -1.6692 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7311 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 -0.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -2.0817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6979 -1.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -0.8442 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0166 -0.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 0.3933 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7311 0.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 0.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 0.8058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6979 1.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 2.0433 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7311 1.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 2.0433 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1600 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 0.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 2.8683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1600 3.2808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 3.2808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7311 4.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 2.8683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6979 3.2808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 4.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 4.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 4.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 0.3933 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1268 0.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 -0.4317 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1268 -0.8442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8413 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8413 0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -0.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -2.9067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6979 -3.3192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 19 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 14 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 12 42 1 0 0 0 0 5 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > DB04194 > Chitotriose > C24H41N3O16 > 627.5928 > 627.2487 > N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > InChI=1/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1/f/h25-27H > CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O > CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)O $$$$ SDF file of DB04195 Heptulose-2-Phosphate 17 17 0 0 0 0 999 V2000 0.0942 -1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 -0.2475 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5649 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 0.9900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2794 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 1.4025 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1496 2.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 0.9900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5785 1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 0.1650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5785 -0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3934 -1.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 -1.6409 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 -1.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 -2.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -2.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 M END > DB04195 > Heptulose-2-Phosphate > C7H15O9P > 274.1624 > 274.0454 > [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl] dihydrogen phosphate > InChI=1/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1/f/h12-13H > CC1(C(C(C(C(O1)CO)O)O)O)OP(=O)(O)O > C[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OP(=O)(O)O $$$$ SDF file of DB04196 Pteroic Acid 23 25 0 0 0 0 999 V2000 3.8209 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0383 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 8 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 6 22 4 0 0 0 0 22 23 4 0 0 0 0 2 23 4 0 0 0 0 M END > DB04196 > Pteroic Acid > C14H12N6O3 > 312.2835 > 312.0971 > 4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoic acid > InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/f/h19,22H,15H2 > C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N > C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N $$$$ SDF file of DB04197 Descarboxy-nor-N(Omega)-Hydroxy-L-Arginine 22 21 0 0 0 0 0 0 0999 V2000 6.0841 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3521 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4079 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 22 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M CHG 1 2 1 M END > DB04197 > Descarboxy-nor-N(Omega)-Hydroxy-L-Arginine > C4H13N4O+ > 133.1722 > 133.1089 > 3-[[amino-(hydroxyamino)methylidene]amino]propylazanium > InChI=1/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/p+1/fC4H13N4O/h5,8H,6H2/q+1/b7-4+ > C(C[NH3+])CN=C(N)NO > C(C[NH3+])CN=C(N)NO $$$$ SDF file of DB04198 Formycin B 19 21 0 0 0 0 999 V2000 2.6995 -1.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -1.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -1.4616 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2784 -0.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -0.3817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0088 -1.0491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8162 -1.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 -1.7166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2388 -2.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 1.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 1.7378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 1.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 2.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 1.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 0.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 10 19 4 0 0 0 0 13 19 4 0 0 0 0 M END > DB04198 > Formycin B > C10H12N4O5 > 268.2261 > 268.0808 > 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dihydropyrazolo[3,4-e]pyrimidin-7-one > InChI=1/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1/f/h11,13H > C1=NC(=O)C2=NNC(=C2N1)C3C(C(C(O3)CO)O)O > C1=NC(=O)C2=NNC(=C2N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O $$$$ SDF file of DB04199 1-Monohexanoyl-2-Hydroxy-Sn-Glycero-3-Phosphate 36 35 0 1 0 0 0 0 0999 V2000 3.4030 -0.4050 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2392 -0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6192 0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 15 1 0 0 0 0 13 4 1 1 0 0 0 4 34 1 0 0 0 0 5 16 2 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > DB04199 > 1-Monohexanoyl-2-Hydroxy-Sn-Glycero-3-Phosphate > C9H19O7P > 270.2167 > 270.0868 > [(2S)-2-hydroxy-3-phosphonooxypropyl] hexanoate > InChI=1/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m0/s1/f/h12-13H > CCCCCC(=O)OCC(COP(=O)(O)O)O > CCCCCC(=O)OC[C@@H](COP(=O)(O)O)O $$$$ SDF file of DB04200 Matairesinol 26 28 0 0 0 0 999 V2000 3.1895 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -1.9946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 -2.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 -1.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 -1.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 -1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 -0.3268 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2561 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 0.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 1.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 0.3406 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8385 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 2.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 2.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 3.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 1.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 2.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 -3.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 -2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 -3.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 4 0 0 0 0 14 22 4 0 0 0 0 5 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 3 25 4 0 0 0 0 25 26 1 0 0 0 0 M END > DB04200 > Matairesinol > C20H22O6 > 358.3851 > 358.1416 > (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one > InChI=1/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 > COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O > COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)O $$$$ SDF file of DB04201 Histidyl-Adenosine Monophosphate 33 36 0 0 0 0 999 V2000 0.2862 -4.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 -4.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 -3.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 -2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 -2.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 -2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2128 -2.6296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 -3.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2128 -3.9645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 -3.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 -1.8450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9829 -1.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 -0.5101 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2128 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 0.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 1.2307 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.9356 1.4856 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6337 0.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 2.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 2.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 1.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 2.9715 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6139 3.5846 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9729 3.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 3.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 4.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 5.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7429 4.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 -0.7650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9198 -0.2801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 -1.5900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9198 -2.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 25 29 4 0 0 0 0 13 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 11 32 1 0 0 0 0 32 33 1 0 0 0 0 M CHG 2 17 -1 23 1 M END > DB04201 > Histidyl-Adenosine Monophosphate > C16H21N8O8P > 484.3605 > 484.122 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-azaniumyl-3-(3H-imidazol-4-yl)propanoyl] phosphate > InChI=1/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(27)32-33(28,29)30-3-9-11(25)12(26)15(31-9)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25-26H,1,3,17H2,(H,19,20)(H,28,29)(H2,18,21,22)/t8-,9+,11+,12+,15+/m0/s1/f/h17,20H,18H2 > C1=C(NC=N1)CC(C(=O)OP(=O)([O-])OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O)[NH3+] > C1=C(NC=N1)C[C@@H](C(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O)[NH3+] $$$$ SDF file of DB04202 Isoformononetin 20 22 0 0 0 0 999 V2000 3.7152 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 -1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 1.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 4 0 0 0 0 12 13 4 0 0 0 0 3 13 4 0 0 0 0 9 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 14 20 4 0 0 0 0 M END > DB04202 > Isoformononetin > C16H12O4 > 268.2641 > 268.0736 > 3-(4-hydroxyphenyl)-7-methoxychromen-4-one > InChI=1/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3 > COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O > COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O $$$$ SDF file of DB04203 3-Mercuri-4-Aminobenzenesulfonamide 12 12 0 0 0 0 999 V2000 0.1191 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -1.2375 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 M END > DB04203 > 3-Mercuri-4-Aminobenzenesulfonamide > C6H7HgN2O2S > 371.787 > 372.9934 > (2-amino-5-sulfamoylphenyl)mercury > InChI=1/C6H7N2O2S.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;/h1,3-4H,7H2,(H2,8,9,10);/f/h8H2;/rC6H7HgN2O2S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H2,9,10,11)/f/h9H2 > C1=CC(=C(C=C1S(=O)(=O)N)[Hg])N > C1=CC(=C(C=C1S(=O)(=O)N)[Hg])N $$$$ SDF file of DB04204 [(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid 30 31 0 0 0 0 999 V2000 0.1105 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.9500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -4.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -4.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 4.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 4.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.9500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 11 29 4 0 0 0 0 29 30 4 0 0 0 0 8 30 4 0 0 0 0 M END > DB04204 > [(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid > C18H20F4O6P2 > 470.2889 > 470.0671 > [[4-[4-[4-(difluoro-phosphonomethyl)phenyl]butyl]phenyl]-difluoromethyl]phosphonic acid > InChI=1/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)/f/h23-24,26-27H > C1=CC(=CC=C1CCCCC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O > C1=CC(=CC=C1CCCCC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O $$$$ SDF file of DB04205 Thymidine-3',5'-Diphosphate 25 26 0 0 0 0 999 V2000 0.3154 -3.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 -2.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -1.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5337 -1.3245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.5399 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5058 -0.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 0.5401 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1733 1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 0.6894 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 -0.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.7950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5337 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 2.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 2.9773 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 2.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 3.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 3.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 0.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 -0.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 -2.2806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 -2.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 -3.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 13 20 1 0 0 0 0 5 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > DB04205 > Thymidine-3',5'-Diphosphate > C10H16N2O11P2 > 402.1884 > 402.0229 > [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate > InChI=1/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1/f/h11,15-16,18-19H > CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)O > CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)O $$$$ SDF file of DB04206 Nz2-Tryptophan 15 16 0 0 0 0 999 V2000 1.7055 -0.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -0.8172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3465 -0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 1.4738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 1.6314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 -0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -2.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -1.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 7 12 4 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB04206 > Nz2-Tryptophan > 2-amino-3-{1H-pyrrolo[2,3-b]pyridin-5-yl}propanoic acid $$$$ SDF file of DB04207 N-(5-Amino-5-Carboxypentyl)Glutamic Acid 19 18 0 0 0 0 999 V2000 2.9331 0.8684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 0.0434 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2186 -0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 -0.3691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 0.0434 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0682 -0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7827 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 -0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 -1.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2116 0.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 1.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 1.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 -0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 -1.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 0.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > DB04207 > N-(5-Amino-5-Carboxypentyl)Glutamic Acid > C11H20N2O6 > 276.2863 > 276.1321 > (2S)-2-[[(5S)-5-amino-6-hydroxy-6-oxohexyl]amino]pentanedioic acid > InChI=1/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1/f/h14,16,18H > C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N > C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H](C(=O)O)N $$$$ SDF file of DB04208 3-(3,4-Dimethoxyphenyl)Propionic Acid 15 15 0 0 0 0 999 V2000 0.7145 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 12 4 0 0 0 0 12 13 4 0 0 0 0 3 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > DB04208 > 3-(3,4-Dimethoxyphenyl)Propionic Acid > C11H14O4 > 210.2265 > 210.0892 > 3-(3,4-dimethoxyphenyl)propanoic acid > InChI=1/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)/f/h12H > COC1=C(C=C(C=C1)CCC(=O)O)OC > COC1=C(C=C(C=C1)CCC(=O)O)OC $$$$ SDF file of DB04209 Dequadin 34 37 0 0 0 0 999 V2000 3.2151 3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 5.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 5.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 3.5062 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7862 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -3.5062 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5006 -3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -5.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 23 34 4 0 0 0 0 29 34 4 0 0 0 0 M CHG 2 12 1 23 1 M END > DB04209 > Dequadin > C30H40N4+2 > 456.6654 > 456.3253 > 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine > InChI=1/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2/fC30H40N4/h31-32H/q+2 > CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C > CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C $$$$ SDF file of DB04210 BV1 72 74 0 1 0 0 0 0 0999 V2000 4.5981 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0950 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0950 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -6.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -4.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -5.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 4.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 6.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 5.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 6.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 5.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -7.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 8.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 7.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 7.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 22 2 1 6 0 0 0 2 29 1 0 0 0 0 14 3 1 1 0 0 0 3 60 1 0 0 0 0 15 4 1 1 0 0 0 4 61 1 0 0 0 0 17 5 1 6 0 0 0 5 64 1 0 0 0 0 6 25 1 0 0 0 0 6 69 1 0 0 0 0 7 34 2 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 24 1 0 0 0 0 12 28 1 0 0 0 0 12 34 1 0 0 0 0 12 68 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 25 1 1 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 31 2 0 0 0 0 29 33 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 36 2 0 0 0 0 33 35 2 0 0 0 0 33 71 1 0 0 0 0 35 36 1 0 0 0 0 36 72 1 0 0 0 0 M CHG 2 8 -1 13 1 M END > DB04210 > BV1 > C23H36N4O9 > 512.5533 > 512.2482 > 3-nitro-N-[3-(4-propylpiperazin-1-yl)propyl]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide > InChI=1/C23H36N4O9/c1-2-5-25-7-9-26(10-8-25)6-3-4-24-22(32)15-11-16(27(33)34)13-17(12-15)35-23-21(31)20(30)19(29)18(14-28)36-23/h11-13,18-21,23,28-31H,2-10,14H2,1H3,(H,24,32)/t18-,19+,20+,21-,23+/m1/s1/f/h24H > CCCN1CCN(CC1)CCCNC(=O)C2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)[N+](=O)[O-] > CCCN1CCN(CC1)CCCNC(=O)C2=CC(=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)[N+](=O)[O-] $$$$ SDF file of DB04211 3-Fluorosialic Acid 21 21 0 0 0 0 999 V2000 -0.4949 -1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 -1.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 -2.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -0.5447 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3465 -0.1322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0610 -0.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 0.6928 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0610 1.1053 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 1.1053 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0824 0.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 -0.1322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7969 -0.5447 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7969 -1.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 -0.1322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5114 0.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 -0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 -0.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 2.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 2.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > DB04211 > 3-Fluorosialic Acid > C11H18FNO8 > 311.2609 > 311.1016 > (2R,3R,4R,5R,6R)-5-acetamido-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > InChI=1/C11H18FNO8/c1-3(15)13-6-8(18)5(12)9(11(19)20)21-10(6)7(17)4(16)2-14/h4-10,14,16-18H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5-,6-,7-,8+,9+,10-/m1/s1/f/h13,19H > CC(=O)NC1C(C(C(OC1C(C(CO)O)O)C(=O)O)F)O > CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)F)O $$$$ SDF file of DB04212 2-Iminiopropanoate 6 5 0 0 0 0 999 V2000 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M CHG 2 3 1 5 -1 M END > DB04212 > 2-Iminiopropanoate > C3H5NO2 > 87.0773 > 87.032 > 2-iminopropanoic acid > InChI=1/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)/b4-2+/f/h5H > CC(=N)C(=O)O > CC(=N)C(=O)O $$$$ SDF file of DB04213 N-Cyclohexyl-N'-(Propyl)Phenyl Urea 19 20 0 0 0 0 999 V2000 -0.3384 -1.3678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -0.1303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 2.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 2.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 3.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 3.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 3.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 2.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 -1.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 -2.1928 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3760 -2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -3.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 -3.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -3.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 M END > DB04213 > N-Cyclohexyl-N'-(Propyl)Phenyl Urea > C16H24N2O > 260.3746 > 260.1889 > 1-cyclohexyl-3-(3-phenylpropyl)urea > InChI=1/C16H24N2O/c19-16(18-15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2,(H2,17,18,19)/f/h17-18H > C1CCC(CC1)NC(=O)NCCCC2=CC=CC=C2 > C1CCC(CC1)NC(=O)NCCCC2=CC=CC=C2 $$$$ SDF file of DB04214 4-Nitrophenyl Phosphate 14 14 0 0 0 0 999 V2000 0.8718 -1.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 -1.7384 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -2.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -2.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 -1.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 1.9741 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9696 2.3866 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4593 2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 12 1 13 -1 M END > DB04214 > 4-Nitrophenyl Phosphate > C6H6NO6P > 219.0887 > 218.9933 > (4-nitrophenyl) dihydrogen phosphate > InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/f/h10-11H > C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O > C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O $$$$ SDF file of DB04215 CRA_9076 21 23 0 0 0 0 999 V2000 2.8632 -1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 -0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 1.4984 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 1.4984 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2132 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 -0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 0.7369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 -0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 -1.5805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 -0.3430 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 2 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 4 0 0 0 0 10 18 4 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M CHG 2 7 -1 21 1 M END > DB04215 > CRA_9076 > C16H15BrN3O+ > 345.2138 > 344.0399 > 2-[5-(amino-azaniumylidenemethyl)-2H-indol-1-ium-2-yl]-6-bromo-4-methylphenolate > InChI=1/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,14,21H,1H3,(H3,18,19)/p+1/fC16H15BrN3O/h21h,20H,18-19H2/q+1 > CC1=CC(=C(C(=C1)C2C=C3C=C(C=CC3=[NH+]2)C(=[NH2+])N)[O-])Br > CC1=CC(=C(C(=C1)C2C=C3C=C(C=CC3=[NH+]2)C(=[NH2+])N)[O-])Br $$$$ SDF file of DB04216 Quercetin 22 24 0 0 0 0 999 V2000 3.2476 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1826 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 4 0 0 0 0 12 13 4 0 0 0 0 2 13 4 0 0 0 0 10 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 14 21 4 0 0 0 0 9 22 1 0 0 0 0 M END > DB04216 > Quercetin > C15H10O7 > 302.236 > 302.043 > 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one > InChI=1/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H > C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O > C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O $$$$ SDF file of DB04217 L-2-amino-3-butynoic acid 7 6 0 0 0 0 999 V2000 -0.2125 1.1040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 0.3114 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8172 0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 -1.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3565 -0.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB04217 > L-2-amino-3-butynoic acid > C3H7NO2 > 89.0932 > 89.0477 > (2S)-2-aminopropanoic acid > InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/f/h5H > CC(C(=O)O)N > C[C@@H](C(=O)O)N $$$$ SDF file of DB04218 1-Deaza-Adenosine 19 21 0 0 0 0 999 V2000 1.2337 -2.7290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -1.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -0.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -0.4116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 -1.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -1.7464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 0.3731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0354 1.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 1.7079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2654 2.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 2.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 1.4530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9724 1.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 0.6280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9724 0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB04218 > 1-Deaza-Adenosine > C11H14N4O4 > 266.2533 > 266.1015 > (2R,3R,4S,5R)-2-(7-aminoimidazo[5,4-b]pyridin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol > InChI=1/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1/f/h12H2 > C1=CN=C2C(=C1N)N=CN2C3C(C(C(O3)CO)O)O > C1=CN=C2C(=C1N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O $$$$ SDF file of DB04219 Trivanadate 11 10 0 0 0 0 999 V2000 0.8250 0.9093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.1949 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5196 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.1949 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.9093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > DB04219 > Trivanadate > H16O8V3 > 296.9467 > 296.9164 > vanadium octahydrate > InChI=1/8H2O.3V/h8*1H2;;; > O.O.O.O.O.O.O.O.[V].[V].[V] > O.O.O.O.O.O.O.O.[V].[V].[V] $$$$ SDF file of DB04220 Rifamycin Cgp 4832 67 72 0 0 0 0 999 V2000 2.4821 3.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4398 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 2.2395 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0845 2.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 3.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 2.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 2.1532 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0718 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 2.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 2.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 1.6839 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5091 2.2144 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3336 3.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 3.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 4.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 3.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3658 1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4801 1.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 0.2642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3788 -0.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5053 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 -1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7357 -1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 -2.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 -2.4501 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8172 -3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -2.1710 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3358 -2.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 -1.7324 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2339 -2.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -1.0473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8390 -1.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2912 -0.1666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0334 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 0.5044 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7847 0.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -1.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 -1.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 -1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 -0.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 -2.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1501 -2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5178 -2.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3620 -3.0078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6854 -3.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8191 -2.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5603 -1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7171 -1.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 1.3930 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7133 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5658 -1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7359 0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8779 0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2869 0.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 -0.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1465 -1.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5493 -2.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6796 -1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 -0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 2.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 0.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 46 52 1 0 0 0 0 37 53 1 0 0 0 0 3 53 1 0 0 0 0 53 54 1 0 0 0 0 23 55 1 0 0 0 0 19 56 1 0 0 0 0 56 57 2 0 0 0 0 12 57 1 0 0 0 0 57 58 1 0 0 0 0 56 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 59 64 1 0 0 0 0 18 65 1 0 0 0 0 11 66 1 0 0 0 0 7 66 1 0 0 0 0 66 67 2 0 0 0 0 M END > DB04220 > Rifamycin Cgp 4832 > C49H65N3O15 > 936.0515 > 935.4416 > 2-oxo-2-{[(9Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-2,4,9,19,21,25(29),26-heptaen-13-yl]oxy}ethyl 2-(1-methyl-1,4-dihydropyridin-3-yl)acetate > InChI=1/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-56,58-60H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10+,19-15+,26-13+/t25-,27+,28+,29+,32-,35u,36u,40-,41+,45+,49-/m0/s1/f/h50H > CC1C=CC=C(C(=O)NC2=C(C3C(C4=C(C(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)COC(=O)CC5=CN(C=CC5)C)C)OC)(OC4=C(C3=O)C)C)O)C(=C2N6CCOCC6)O)O)C > C[C@H]1\C=C\C=C(/C(=O)NC2=C(C3C(C4=C([C@@](O\C=C\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)COC(=O)CC5=CN(C=CC5)C)C)OC)(OC4=C(C3=O)C)C)O)C(=C2N6CCOCC6)O)O)\C $$$$ SDF file of DB04221 Didecyl-Dimethyl-Ammonium 23 22 0 0 0 0 999 V2000 6.1875 2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5532 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -0.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -0.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M CHG 1 11 1 M END > DB04221 > Didecyl-Dimethyl-Ammonium > C22H48N+ > 326.6232 > 326.3787 > didecyl-dimethylazanium > InChI=1/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 > CCCCCCCCCC[N+](C)(C)CCCCCCCCCC > CCCCCCCCCC[N+](C)(C)CCCCCCCCCC $$$$ SDF file of DB04222 Sparsomycin 23 23 0 0 0 0 999 V2000 -2.6715 -4.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -3.8918 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -3.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 -2.6543 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 -3.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 -1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 -1.4168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1864 -1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 -2.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 -0.5918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 -0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 -0.5918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 1.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 2.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 3.1207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 3.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 4.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 3.1207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 2.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 1.8832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > DB04222 > Sparsomycin > C13H19N3O5S2 > 361.439 > 361.077 > (E)-N-[(2S)-1-hydroxy-3-[(R)-methylsulfanylmethylsulfinyl]propan-2-yl]-3-(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)prop-2-enamide > InChI=1/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+/m0/s1/f/h14-16H > CC1=C(C(=O)NC(=O)N1)C=CC(=O)NC(CO)CS(=O)CSC > CC1=C(C(=O)NC(=O)N1)\C=C\C(=O)N[C@@H](CO)C[S@@](=O)CSC $$$$ SDF file of DB04223 Nitroarginine 15 14 0 0 0 0 999 V2000 -2.0958 -1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -0.3300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3813 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -0.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 0.9075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -0.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 0.0825 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9055 0.9075 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6200 -0.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 -0.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 2 10 1 11 -1 M END > DB04223 > Nitroarginine > C6H13N5O4 > 219.1985 > 219.0968 > (2S)-2-amino-5-[(amino-nitramidomethylidene)amino]pentanoic acid > InChI=1/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1/f/h10,12H,8H2/b9-6+ > C(CC(C(=O)O)N)CN=C(N)N[N+](=O)[O-] > C(C[C@@H](C(=O)O)N)CN=C(N)N[N+](=O)[O-] $$$$ SDF file of DB04224 Oleic Acid 20 19 0 0 0 0 999 V2000 6.7160 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0010 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1445 0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > DB04224 > Oleic Acid > C18H34O2 > 282.4614 > 282.2559 > (Z)-octadec-9-enoic acid > InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/f/h19H > CCCCCCCCC=CCCCCCCCC(=O)O > CCCCCCCC\C=C/CCCCCCCC(=O)O $$$$ SDF file of DB04225 N-Methyldehydrobutyrine 8 7 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB04225 > N-Methyldehydrobutyrine > C5H9NO2 > 115.1305 > 115.0633 > (2Z)-2-(methylamino)but-2-enoic acid > CNC(=CC)C(O)=O > CN\C(=C/C)C(O)=O $$$$ SDF file of DB04226 Dihydro-Acarbose 44 47 0 0 0 0 999 V2000 -1.0299 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 -0.2787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3154 0.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 0.9588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3991 1.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 0.9588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1136 0.1338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3991 -0.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 -0.2787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8280 -1.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 0.1338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5425 0.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 1.3713 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8280 2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 2.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 -0.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 -1.1037 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5425 -1.5162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1300 -0.8018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 -2.3412 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8280 -2.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 -2.7537 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2570 -3.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 -2.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 -1.5162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6859 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 -1.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 1.3713 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0299 2.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 0.9588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4588 1.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 0.1338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4588 -0.2787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1733 0.1338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1733 0.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8877 1.3713 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8877 2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1733 2.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6022 0.9588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.3167 1.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6022 0.1338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.3167 -0.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8877 -0.2787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8877 -1.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > DB04226 > Dihydro-Acarbose > C25H45NO18 > 647.6207 > 647.2637 > (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol > InChI=1/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h6-39H,2-5H2,1H3/t6-,7-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,24-,25-/m1/s1 > CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4CC(C(C(C4O)O)O)CO > C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO $$$$ SDF file of DB04227 9-Amino-2-Deoxy-2,3-Dehydro-N-Acetyl-Neuraminic Acid 20 20 0 0 0 0 999 V2000 -0.3919 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -1.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -2.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 -1.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 -0.4895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4496 -0.0770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1640 -0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 0.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -0.0770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6938 -0.4895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6938 -1.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -0.0770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4083 0.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -0.0770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 1.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 2.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 2.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > DB04227 > 9-Amino-2-Deoxy-2,3-Dehydro-N-Acetyl-Neuraminic Acid > C11H18N2O7 > 290.2698 > 290.1114 > (4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid > InChI=1/C11H18N2O7/c1-4(14)13-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,15-17H,3,12H2,1H3,(H,13,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1/f/h13,18H > CC(=O)NC1C(C=C(OC1C(C(CN)O)O)C(=O)O)O > CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CN)O)O)C(=O)O)O $$$$ SDF file of DB04228 (2r)-Amino(3,5-Dihydroxyphenyl)Acetic Acid 13 13 0 0 0 0 999 V2000 -0.8793 -1.3962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -0.9837 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5496 -1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -0.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -2.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 11 13 4 0 0 0 0 6 13 4 0 0 0 0 M END > DB04228 > (2r)-Amino(3,5-Dihydroxyphenyl)Acetic Acid > 2-amino-2-(3,5-dihydroxyphenyl)acetic acid $$$$ SDF file of DB04229 7,10,13-Tri(Carboxymethyl)-5,15-Dioxo-4,7,10,13,16-Pentaaza-1,19-Dithianonadecane 33 32 0 0 0 0 999 V2000 -1.3427 1.3105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 1.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 2.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 0.4550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 0.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 0.0422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 -0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 -1.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 -0.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 -2.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 -0.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2006 0.4552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9147 0.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6292 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3436 0.0425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 0.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 0.0425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 -0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -1.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 -0.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -2.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9472 -0.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3738 0.4552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 0.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5168 0.0425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > DB04229 > 7,10,13-Tri(Carboxymethyl)-5,15-Dioxo-4,7,10,13,16-Pentaaza-1,19-Dithianonadecane > C18H33N5O8S2 > 511.6133 > 511.1771 > 2-[bis[2-[carboxymethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]amino]acetic acid > InChI=1/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)/f/h19-20,26,28,30H > C(CS)NC(=O)CN(CCN(CCN(CC(=O)NCCS)CC(=O)O)CC(=O)O)CC(=O)O > C(CS)NC(=O)CN(CCN(CCN(CC(=O)NCCS)CC(=O)O)CC(=O)O)CC(=O)O $$$$ SDF file of DB04230 Nitromethyldethia Coenzyme A 51 53 0 0 0 0 999 V2000 2.8856 -1.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 -1.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -0.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -0.3105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 0.5100 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.8117 0.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 0.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 1.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 1.8154 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.8949 2.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 1.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 2.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 2.4497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3215 3.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 3.5297 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9481 2.8622 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7731 2.8622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 2.1948 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7181 1.4102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5251 1.2386 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 0.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 2.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 1.0671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 4.3143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 4.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 5.6492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 5.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 5.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 6.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 5.3942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 4.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 4.1567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 4.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 -2.2870 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6463 -2.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -2.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5577 -2.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -3.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 -3.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -4.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -4.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 -4.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 -5.7551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2946 -6.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3808 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 -7.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 -8.0672 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5533 -8.5521 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9744 -8.4027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 M CHG 2 49 1 50 -1 M END > DB04230 > Nitromethyldethia Coenzyme A > C22H37N8O18P3 > 794.4933 > 794.1439 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-(3-nitropropylamino)-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl] hydrogen phosphate > InChI=1/C22H37N8O18P3/c1-22(2,17(33)20(34)25-6-4-13(31)24-5-3-7-30(35)36)9-45-51(42,43)48-50(40,41)44-8-12-16(47-49(37,38)39)15(32)21(46-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,32-33H,3-9H2,1-2H3,(H,24,31)(H,25,34)(H,40,41)(H,42,43)(H2,23,26,27)(H2,37,38,39)/t12-,15-,16-,17+,21-/m1/s1/f/h24-25,37-38,40,42H,23H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCC[N+](=O)[O-])O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCC[N+](=O)[O-])O $$$$ SDF file of DB04231 Tetra(Imidazole)Diaquacopper (I) 23 26 0 0 0 0 999 V2000 0.8907 0.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 -0.0721 0.0000 Cu 0 3 0 0 0 0 0 0 0 0 0 0 -0.0418 -0.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 0.8932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 1.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 2.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -0.5445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -0.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -0.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 -1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 -1.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 0.6149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 0.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7102 0.7593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 -0.7847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7556 -1.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -1.9994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 -1.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 2 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 2 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 2 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 19 23 4 0 0 0 0 M CHG 1 2 1 M END > DB04231 > Tetra(Imidazole)Diaquacopper (I) > C6H10CuN4O+ > 217.7158 > 217.0151 > copper(+1) cation; 2H-imidazole; hydrate > InChI=1/2C3H4N2.Cu.H2O/c2*1-2-5-3-4-1;;/h2*1-2H,3H2;;1H2/q;;+1; > C1N=CC=N1.C1N=CC=N1.O.[Cu+] > C1N=CC=N1.C1N=CC=N1.O.[Cu+] $$$$ SDF file of DB04232 N-Hydroxy-1-(4-Methoxyphenyl)Sulfonyl-4-Benzyloxycarbonyl-Piperazine-2-Carboxamide 31 33 0 0 0 0 999 V2000 0.5070 -5.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -4.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -3.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -3.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -1.3972 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 -1.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 -1.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -0.5722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 1.0778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 -0.1597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6364 -0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 -1.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3508 -0.1597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 -0.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 2.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 2.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 3.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 3.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 3.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 3.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 4.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 4.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 4.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 26 31 4 0 0 0 0 M END > DB04232 > N-Hydroxy-1-(4-Methoxyphenyl)Sulfonyl-4-Benzyloxycarbonyl-Piperazine-2-Carboxamide > C20H23N3O7S > 449.4775 > 449.1257 > phenylmethyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxylate > InChI=1/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1/f/h21H > COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2C(=O)NO)C(=O)OCC3=CC=CC=C3 > COC1=CC=C(C=C1)S(=O)(=O)N2CCN(C[C@@H]2C(=O)NO)C(=O)OCC3=CC=CC=C3 $$$$ SDF file of DB04233 (Hydroxyethyloxy)Tri(Ethyloxy)Octane 21 20 0 0 0 0 999 V2000 7.1447 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > DB04233 > (Hydroxyethyloxy)Tri(Ethyloxy)Octane > C16H34O5 > 306.4382 > 306.2406 > 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethanol > InChI=1/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3 > CCCCCCCCOCCOCCOCCOCCO > CCCCCCCCOCCOCCOCCOCCO $$$$ SDF file of DB04234 N2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide 27 27 0 0 0 0 999 V2000 2.8314 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -2.1542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6880 -1.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -0.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -0.5042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7409 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 4.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 5.2708 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 4.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 19 25 4 0 0 0 0 5 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > DB04234 > N2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide > C20H29BrN2O4 > 441.3593 > 440.1311 > (4-bromophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate > InChI=1/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1/f/h22-23H > CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=C(C=C1)Br > CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=C(C=C1)Br $$$$ SDF file of DB04235 4-Amino Hexanoic Acid 9 8 0 0 0 0 999 V2000 2.2228 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7939 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB04235 > 4-Amino Hexanoic Acid > C6H13NO2 > 131.1729 > 131.0946 > (4R)-4-aminohexanoic acid > InChI=1/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1/f/h8H > CCC(CCC(=O)O)N > CC[C@H](CCC(=O)O)N $$$$ SDF file of DB04236 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol 14 15 0 0 0 0 999 V2000 1.7667 -0.3623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -0.9754 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4696 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 -1.9316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 -0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 0.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 1.3156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 1.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 -0.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 6 14 4 0 0 0 0 9 14 4 0 0 0 0 M END > DB04236 > 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol > 2-amino-3-(1H-indol-3-yl)propan-1-ol $$$$ SDF file of DB04237 Tris(Hydroxyethyl)Aminomethane 11 10 0 0 0 0 999 V2000 -0.2455 1.1055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 0.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 0.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 0.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 -0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 -1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 -1.8568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB04237 > Tris(Hydroxyethyl)Aminomethane > C7H17NO3 > 163.2148 > 163.1208 > 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol > InChI=1/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2 > C(CO)C(CCO)(CCO)N > C(CO)C(CCO)(CCO)N $$$$ SDF file of DB04238 N-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid 36 39 0 0 0 0 999 V2000 -2.0884 -2.2918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 -2.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 -3.6081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 -2.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 -2.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 -2.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5515 -1.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 -0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 0.2026 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7818 1.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 1.4465 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 0.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 2.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 1.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 2.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 3.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7324 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 2.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 1.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3369 1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 0.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 -0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 -1.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1881 -2.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 -1.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -0.6787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8246 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5608 -0.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 0.8018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 4 0 0 0 0 15 24 4 0 0 0 0 10 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 8 36 4 0 0 0 0 4 36 4 0 0 0 0 M END > DB04238 > N-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid > C26H28N4O5S > 508.5893 > 508.178 > (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid > InChI=1/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23+/m0/s1/f/h27,32H,28H2/b27-24- > C1CCN(C(C1)C(=O)O)C(=O)C(CC2=CC=CC(=C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3 > C1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CC2=CC=CC(=C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3 $$$$ SDF file of DB04239 2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One 22 24 0 0 0 0 999 V2000 2.2733 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.9750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 -0.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -2.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 5 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 14 21 4 0 0 0 0 21 22 4 0 0 0 0 3 22 4 0 0 0 0 M END > DB04239 > 2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One > C16H16N4OS > 312.3894 > 312.1045 > 2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-1H-quinazolin-4-one > InChI=1/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)/f/h19H,18H2 > C1=CC=C(C=C1)SCC2=C3C(=CC(=C2)CN)C(=O)N=C(N3)N > C1=CC=C(C=C1)SCC2=C3C(=CC(=C2)CN)C(=O)N=C(N3)N $$$$ SDF file of DB04240 1,2-Hydro-1-Oxy-3,4-Hydro-3-(1-Methoxy-2-Oxy-3,4-Dihydroxypentyl)-8,9-Dihydroxy-7-(Sec-Butyl)-Anthracene 61 63 0 1 0 0 0 0 0999 V2000 6.0061 -1.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7839 2.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 2.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 0.5608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -1.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2807 2.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8663 -0.4325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7724 -0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8663 0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -0.9358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6663 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7724 1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 -0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 -0.9425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2923 1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1984 0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0625 1.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2923 -0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.4458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1984 -0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9304 0.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 -2.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0586 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7945 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1727 -0.0338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1770 -1.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3787 -1.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 0.5031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6572 1.1929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 -1.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.5317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 -1.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5982 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2851 -1.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7341 -0.7445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3308 0.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5337 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4540 -2.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 -2.7512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 -1.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4386 2.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0562 2.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6786 2.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9954 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 0.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 1.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 0.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7383 -2.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8140 2.4391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3302 1.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1066 0.5834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4824 1.6549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 1 28 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 52 1 0 0 0 0 4 16 2 0 0 0 0 20 5 1 1 0 0 0 5 56 1 0 0 0 0 6 21 1 0 0 0 0 6 57 1 0 0 0 0 25 7 1 6 0 0 0 7 61 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 6 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 15 19 2 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 6 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 30 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 31 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > DB04240 > 1,2-Hydro-1-Oxy-3,4-Hydro-3-(1-Methoxy-2-Oxy-3,4-Dihydroxypentyl)-8,9-Dihydroxy-7-(Sec-Butyl)-Anthracene > C24H30O7 > 430.4908 > 430.1992 > (3R)-7-[(2R)-butan-2-yl]-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one > InChI=1/C24H30O7/c1-5-11(2)16-7-6-13-8-14-9-15(24(31-4)23(30)20(27)12(3)25)10-17(26)18(14)22(29)19(13)21(16)28/h6-8,11-12,15,20,24-25,27-29H,5,9-10H2,1-4H3/t11-,12-,15-,20+,24+/m1/s1 > CCC(C)C1=C(C2=C(C3=C(CC(CC3=O)C(C(=O)C(C(C)O)O)OC)C=C2C=C1)O)O > CC[C@@H](C)C1=C(C2=C(C3=C(C[C@H](CC3=O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)C=C2C=C1)O)O $$$$ SDF file of DB04241 N-Pyridoxyl-2-Methylalanine-5-Phosphate 22 22 0 0 0 0 999 V2000 0.7469 -3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -1.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 0.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 1.5187 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6364 1.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 1.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 2.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 0.2812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 -0.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 1.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 0.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 1.9312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -2.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 12 21 4 0 0 0 0 2 21 4 0 0 0 0 21 22 1 0 0 0 0 M END > DB04241 > N-Pyridoxyl-2-Methylalanine-5-Phosphate > C12H19N2O7P > 334.2622 > 334.093 > 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-2-methylpropanoic acid > InChI=1/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)/f/h16,18-19H > CC1=NC=C(C(=C1O)CNC(C)(C)C(=O)O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CNC(C)(C)C(=O)O)COP(=O)(O)O $$$$ SDF file of DB04242 P-Hydroxybenzoic Acid 10 10 0 0 0 0 999 V2000 -0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 M END > DB04242 > P-Hydroxybenzoic Acid > C7H6O3 > 138.1207 > 138.0317 > 4-hydroxybenzoic acid > InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/f/h9H > C1=CC(=CC=C1C(=O)O)O > C1=CC(=CC=C1C(=O)O)O $$$$ SDF file of DB04243 5-Methyluridine 5'-Monophosphate 22 23 0 0 0 0 999 V2000 0.1288 -2.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 -2.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 -1.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 -0.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -0.0258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3192 0.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 1.0541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9867 1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 1.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 1.6884 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 2.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 1.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 2.1733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 1.3091 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7203 2.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 0.6416 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7753 0.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 -0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 -0.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -1.7666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 -2.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -3.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > DB04243 > 5-Methyluridine 5'-Monophosphate > C10H14N2O6 > 258.228 > 258.0852 > 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione > InChI=1/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1/f/h11H > CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O > CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O $$$$ SDF file of DB04244 1-[2-(3-Biphenyl)-4-Methylvaleryl)]Amino-3-(2-Pyridylsulfonyl)Amino-2-Propanone 34 36 0 0 0 0 999 V2000 -0.3782 -2.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -2.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 -2.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -1.1162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3782 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 0.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 0.1213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 1.3588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7652 0.9463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 2.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 2.5963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 3.4213 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 3.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 3.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 4.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 4.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 5.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 5.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 5.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 4.6588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 -1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 -2.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 -2.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -2.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 -3.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 -4.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 -4.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 -5.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -4.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -4.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 5 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 27 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 29 34 4 0 0 0 0 M END > DB04244 > 1-[2-(3-Biphenyl)-4-Methylvaleryl)]Amino-3-(2-Pyridylsulfonyl)Amino-2-Propanone > C26H31N3O4S > 481.607 > 481.2035 > (2R)-N-[(2R)-2-hydroxy-3-(pyridin-2-ylsulfonylamino)propyl]-4-methyl-2-(3-phenylphenyl)pentanamide > InChI=1/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24-/m1/s1/f/h28H > CC(C)CC(C1=CC=CC(=C1)C2=CC=CC=C2)C(=O)NCC(CNS(=O)(=O)C3=CC=CC=N3)O > CC(C)C[C@H](C1=CC=CC(=C1)C2=CC=CC=C2)C(=O)NC[C@H](CNS(=O)(=O)C3=CC=CC=N3)O $$$$ SDF file of DB04245 2-Hydroxy-3-Amino-4-Phenyl Butane 12 12 0 0 0 0 999 V2000 -0.3572 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0717 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 M END > DB04245 > 2-Hydroxy-3-Amino-4-Phenyl Butane > C10H15NO > 165.2322 > 165.1154 > (2R,3S)-3-amino-4-phenylbutan-2-ol > InChI=1/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3/t8-,10+/m1/s1 > CC(C(CC1=CC=CC=C1)N)O > C[C@H]([C@H](CC1=CC=CC=C1)N)O $$$$ SDF file of DB04246 CRA_23653 28 31 0 0 0 0 999 V2000 3.8142 -1.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8142 -0.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 -0.0287 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0997 -0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 0.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 1.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 0.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8862 1.0512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8862 -0.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 -0.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 2.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 3.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 -0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 -1.0451 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0737 -1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 -1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 -2.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 -2.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 13 21 4 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 M CHG 2 3 1 22 -1 M END > DB04246 > CRA_23653 > C22H23N5O+2 > 373.4509 > 373.1903 > 2-[5-(amino-azaniumylidenemethyl)-2H-benzimidazol-1-ium-2-yl]-4-(2-azaniumylethyl)-6-phenylphenolate > InChI=1/C22H21N5O/c23-9-8-13-10-16(14-4-2-1-3-5-14)20(28)17(11-13)22-26-18-7-6-15(21(24)25)12-19(18)27-22/h1-7,10-12,22,28H,8-9,23H2,(H3,24,25)/p+2/fC22H23N5O/h28h,23,26H,24-25H2/q+2 > C1=CC=C(C=C1)C2=CC(=CC(=C2[O-])C3[NH+]=C4C=CC(=CC4=N3)C(=[NH2+])N)CC[NH3+] > C1=CC=C(C=C1)C2=CC(=CC(=C2[O-])C3[NH+]=C4C=CC(=CC4=N3)C(=[NH2+])N)CC[NH3+] $$$$ SDF file of DB04247 Aspartyl Phosphate 13 12 0 0 0 0 999 V2000 1.0798 0.9487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 0.1265 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4695 -0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 0.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 -0.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -0.1084 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 -0.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 0.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 0.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 -0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 -1.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 0.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB04247 > Aspartyl Phosphate > 2-amino-4-oxo-4-(phosphonooxy)butanoic acid $$$$ SDF file of DB04248 Beta-1,4-Galactotrioside 34 36 0 0 0 0 999 V2000 -1.6269 -1.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 -0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 0.0033 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6269 0.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 1.2408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9125 1.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 1.2408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1980 0.4158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9125 0.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 0.0033 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5165 -0.8217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 0.4158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2309 1.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 1.6533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5165 2.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 2.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 0.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 -0.8217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2309 -1.2342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8184 -0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -2.0592 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5165 -2.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 -2.4717 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9454 -3.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 -2.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 -1.2342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3743 -0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 -1.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 1.6533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3414 2.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 1.2408 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7704 1.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 0.4158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7704 0.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 5 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 3 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > DB04248 > Beta-1,4-Galactotrioside > C18H32O16 > 504.4371 > 504.169 > (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1 > C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O > C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O $$$$ SDF file of DB04249 Zinc Substituted Heme C 43 50 0 0 0 0 999 V2000 3.7208 1.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 0.9381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 0.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0504 -0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -0.5149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 -1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 -1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 -1.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -0.2385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 -0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 -1.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 0.5343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 0.2647 0.0000 Zn 0 0 3 0 0 0 0 0 0 0 0 0 -0.5795 -1.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 -2.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 -2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -2.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0432 -3.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -3.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 -4.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 1.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 2.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 0.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 8 26 1 0 0 0 0 12 26 1 0 0 0 0 16 26 1 0 0 0 0 13 27 4 0 0 0 0 27 28 1 0 0 0 0 27 29 4 0 0 0 0 11 29 4 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 9 35 1 0 0 0 0 35 36 2 0 0 0 0 7 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 4 43 1 0 0 0 0 M END > DB04249 > Zinc Substituted Heme C > C34H34N4O4Zn-4 > 628.0672 > 626.1872 > 3-[20-(2-carboxyethyl)-10,15-diethylidene-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid > InChI=1/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;/b21-7+,22-8+,26-13-,29-14-,30-15-,31-16-;/f/h39,41H; > CC=C1C(=C2C=C3C(=CC)C(=C([N-]3)C=C4C(=C(C(=CC5=C(C(=C([N-]5)C=C1[N-]2)C)CCC(=O)O)[N-]4)CCC(=O)O)C)C)C.[Zn] > C\C=C\1/C(=C2\C=C/3\C(=C\C)\C(=C([N-]3)\C=C/4\C(=C(/C(=C/C5=C(C(=C([N-]5)/C=C1\[N-]2)C)CCC(=O)O)/[N-]4)CCC(=O)O)C)C)C.[Zn] $$$$ SDF file of DB04250 Butyrylthiocholine 12 11 0 0 0 0 999 V2000 3.1772 -0.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 -0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 -0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 -0.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 0.3317 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 0.2297 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5255 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -0.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M CHG 1 9 1 M END > DB04250 > Butyrylthiocholine > C9H20NOS+ > 190.3262 > 190.1266 > 2-butanoylsulfanylethyl-trimethylazanium > InChI=1/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1 > CCCC(=O)SCC[N+](C)(C)C > CCCC(=O)SCC[N+](C)(C)C $$$$ SDF file of DB04251 Monoisopropyl Ester Phosphonic Acid Group 7 6 0 0 0 0 999 V2000 0.7145 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0589 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7145 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB04251 > Monoisopropyl Ester Phosphonic Acid Group > C3H8O3P+ > 123.0676 > 123.0211 > hydroxy-oxo-propan-2-yloxyphosphanium > InChI=1/C3H7O3P/c1-3(2)6-7(4)5/h3H,1-2H3/p+1/fC3H8O3P/h4H/q+1 > CC(C)O[P+](=O)O > CC(C)O[P+](=O)O $$$$ SDF file of DB04252 N-Carbamoyl-L-Aspartate 12 11 0 0 0 0 999 V2000 -1.4289 -0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB04252 > N-Carbamoyl-L-Aspartate > C5H8N2O5 > 176.1274 > 176.0433 > (2S)-2-(carbamoylamino)butanedioic acid > InChI=1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1/f/h7-8,10H,6H2 > C(C(C(=O)O)NC(=O)N)C(=O)O > C([C@@H](C(=O)O)NC(=O)N)C(=O)O $$$$ SDF file of DB04253 CB1954 18 19 0 0 0 0 999 V2000 -1.6836 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0961 -0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0961 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 1.4289 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3789 2.1434 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6164 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 4 13 1 14 -1 16 1 17 -1 M END > DB04253 > CB1954 > C9H8N4O5 > 252.1836 > 252.0495 > 5-(aziridin-1-yl)-2,4-dinitrobenzamide > InChI=1/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)/f/h10H2 > C1CN1C2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-] > C1CN1C2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-] $$$$ SDF file of DB04254 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine 25 28 0 0 0 0 999 V2000 -0.8705 -3.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 -3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 -2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 -1.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 -1.0210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 -0.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 -0.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 1.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 1.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 2.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 3.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 2.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 1.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 1.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 0.3139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 0.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 1.2965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 0.0590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 -1.1785 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 -1.1785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 4 0 0 0 0 15 16 4 0 0 0 0 8 16 4 0 0 0 0 6 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 5 25 4 0 0 0 0 18 25 4 0 0 0 0 M END > DB04254 > 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine > C17H18FN5O2 > 343.3555 > 343.1445 > 8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoropurin-6-amine > InChI=1/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)/f/h19H2 > CCCCN1C(=NC2=C1N=C(N=C2N)F)CC3=CC4=C(C=C3)OCO4 > CCCCN1C(=NC2=C1N=C(N=C2N)F)CC3=CC4=C(C=C3)OCO4 $$$$ SDF file of DB04255 Inhibitor Bea388 46 49 0 0 0 0 999 V2000 -1.1833 -5.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 -4.7572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 -3.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -3.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 -3.3595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5891 -2.5749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 -1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -2.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 -1.1772 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0990 -1.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 -1.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 -1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 -1.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 -2.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -0.5641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0670 -0.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.2206 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8019 0.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 0.8337 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3640 0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 0.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0821 1.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 1.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 1.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 2.2314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 3.0160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0842 3.6834 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9092 3.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 4.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 4.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 4.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6143 4.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6143 3.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 2.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 3.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 -3.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 -4.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 22 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 34 43 1 0 0 0 0 38 43 4 0 0 0 0 5 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 M END > DB04255 > Inhibitor Bea388 > C35H43N3O8 > 633.7312 > 633.305 > (2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-methylamino-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide > InChI=1/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1/f/h36-38H > CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC1C(CC2=CC=CC=C12)O)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4 > CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@@H](CC2=CC=CC=C12)O)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4 $$$$ SDF file of DB04256 4-(1-Amino-1-Carboxy-Ethyl)-Benzoic Acid 15 15 0 0 0 0 999 V2000 0.8250 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8250 -1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB04256 > 4-(1-Amino-1-Carboxy-Ethyl)-Benzoic Acid > C10H11NO4 > 209.1986 > 209.0688 > 4-[(2S)-2-amino-1-hydroxy-1-oxopropan-2-yl]benzoic acid > InChI=1/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1/f/h12,14H > CC(C1=CC=C(C=C1)C(=O)O)(C(=O)O)N > C[C@](C1=CC=C(C=C1)C(=O)O)(C(=O)O)N $$$$ SDF file of DB04257 Palmitoleic Acid 18 17 0 0 0 0 999 V2000 5.9936 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2945 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 -0.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4379 0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > DB04257 > Palmitoleic Acid > C16H30O2 > 254.4082 > 254.2246 > (Z)-hexadec-9-enoic acid > InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-/f/h17H > CCCCCCC=CCCCCCCCC(=O)O > CCCCCC\C=C/CCCCCCCC(=O)O $$$$ SDF file of DB04258 Seocalcitol 33 35 0 0 0 0 999 V2000 3.8797 -2.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 -2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 -3.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 -4.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 -3.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 -4.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 -3.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 -2.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 -2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 -1.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 -1.5109 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5593 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 -0.7262 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2228 -0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 0.3537 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7613 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 -0.4713 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1055 -1.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 1.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 2.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 3.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 4.0662 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3822 4.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 4.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 4.0662 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4757 4.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 3.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 2.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 25 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > DB04258 > Seocalcitol > C30H46O3 > 454.6844 > 454.3447 > (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol > InChI=1/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1 > CCC(CC)(C=CC=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O > CCC(CC)(\C=C\C=C\[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O $$$$ SDF file of DB04259 7n-Methyl-8-Hydroguanosine-5'-Monophosphate 25 27 0 0 0 0 999 V2000 0.0161 -2.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 -1.9818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 -0.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 0.1377 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8008 0.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 1.2176 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4682 1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 1.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 1.8519 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 2.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 1.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 2.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 1.4725 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2388 2.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 0.8051 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2938 0.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -2.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -2.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 -1.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 -0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -0.4894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 -0.4894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 18 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > DB04259 > 7n-Methyl-8-Hydroguanosine-5'-Monophosphate > C11H18N5O8P > 379.2631 > 379.0893 > [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C11H18N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1/f/h13,20-21H,12H2 > CN1CN(C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)COP(=O)(O)O)O)O > CN1CN(C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB04260 9-(5,5-Difluoro-5-Phosphonopentyl)Guanine 22 23 0 0 0 0 999 V2000 2.2592 -1.1141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 -1.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 -1.1141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 -1.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 -1.2717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 1.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 2.0534 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 2.5633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 3.0930 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 2.8381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 3.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 -1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 -2.6065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 -2.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 -2.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 -3.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 -2.3516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 5 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 4 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 2 22 1 0 0 0 0 M END > DB04260 > 9-(5,5-Difluoro-5-Phosphonopentyl)Guanine > C10H14F2N5O4P > 337.2198 > 337.0751 > [5-(2-amino-6-oxo-3H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid > InChI=1/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)/f/h15,19-20H,13H2 > C1=NC2=C(N1CCCCC(F)(F)P(=O)(O)O)NC(=NC2=O)N > C1=NC2=C(N1CCCCC(F)(F)P(=O)(O)O)NC(=NC2=O)N $$$$ SDF file of DB04261 Carbamic Acid 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > DB04261 > Carbamic Acid > CH3NO2 > 61.04 > 61.0164 > carbamic acid > InChI=1/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/f/h3H > C(=O)(N)O > C(=O)(N)O $$$$ SDF file of DB04262 3-(7-Hydroxy-8-Ribityllumazine-6-Yl) Propionic Acid 27 28 0 0 0 0 999 V2000 1.6671 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -2.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6671 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -2.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4763 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9526 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 10 26 1 0 0 0 0 19 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > DB04262 > 3-(7-Hydroxy-8-Ribityllumazine-6-Yl) Propionic Acid > C14H18N4O9 > 386.3141 > 386.1074 > 3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propanoic acid > InChI=1/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/t6-,7+,10-/m0/s1/f/h16-17,22H > C(CC(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O > C(CC(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O $$$$ SDF file of DB04263 G418 34 36 0 0 0 0 999 V2000 -3.6761 -1.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 -1.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 -0.5834 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2471 -0.1709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5326 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 0.6541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9616 1.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -0.1709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2367 -0.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4805 -0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5326 1.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 0.6541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8182 -0.1709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6432 -0.1709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -0.1709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3252 -0.5834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 0.6541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3252 1.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 0.6541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0397 -0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -0.5834 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7542 -1.4084 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4687 -1.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 -1.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 -0.1709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1831 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 0.6541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1831 1.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 1.0666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7542 1.8916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 1.0666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1037 1.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 19 33 1 0 0 0 0 13 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > DB04263 > G418 > C20H40N4O10 > 496.5524 > 496.2744 > (2R,3S,4R,5R,6S)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-methylaminooxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(1-hydroxyethyl)oxane-3,4-diol > InChI=1/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1 > CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)O)O)O > C[C@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O $$$$ SDF file of DB04264 (10r)-10-Formyl-5,8,10-Trideazafolic Acid 35 37 0 0 0 0 999 V2000 4.9809 -3.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 -2.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 -1.9682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 -1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 -0.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 -1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 -1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 -0.7307 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4085 -0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 0.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -0.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 -0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 -0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 0.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 1.7443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 2.1568 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8783 2.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 3.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 4.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 4.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3072 4.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 1.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 0.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3072 2.1568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 -2.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -3.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -2.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 -3.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 8 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 6 34 4 0 0 0 0 34 35 4 0 0 0 0 2 35 4 0 0 0 0 M END > DB04264 > (10r)-10-Formyl-5,8,10-Trideazafolic Acid > C23H22N4O8 > 482.4428 > 482.1438 > (2S)-2-[[4-[(2R)-3-(2-amino-4-oxo-1H-quinazolin-6-yl)-1-hydroxy-1-oxopropan-2-yl]benzoyl]amino]pentanedioic acid > InChI=1/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1/f/h25-26,28,32,34H,24H2 > C1=CC(=CC=C1C(CC2=CC3=C(C=C2)NC(=NC3=O)N)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)O > C1=CC(=CC=C1[C@@H](CC2=CC3=C(C=C2)NC(=NC3=O)N)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O $$$$ SDF file of DB04265 Beta-Sialic Acid 21 21 0 0 0 0 999 V2000 -0.4617 -1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -1.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -2.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -1.4002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -0.5752 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3797 -0.1627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0942 -0.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 1.0748 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4215 1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 0.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -0.1627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7637 -0.5752 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7637 -1.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 -0.1627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4782 0.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -0.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -0.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 2.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 2.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > DB04265 > Beta-Sialic Acid > C11H19NO9 > 309.2699 > 309.106 > (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1/f/h12,18H > CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O > CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O $$$$ SDF file of DB04266 5-(6-D-Ribitylamino-2,4-Dihydroxypyrimidin-5-Yl)-1-Pentyl-Phosphonic Acid 27 27 0 0 0 0 999 V2000 3.0167 -3.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -3.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -2.7347 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5877 -3.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -1.9097 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0167 -1.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -1.4972 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8732 -1.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -0.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 0.9778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 2.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 2.2153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 2.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 0.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4136 0.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1281 0.9778 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.5406 0.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 1.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8425 1.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 11 18 4 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 M END > DB04266 > 5-(6-D-Ribitylamino-2,4-Dihydroxypyrimidin-5-Yl)-1-Pentyl-Phosphonic Acid > C14H26N3O9P > 411.3447 > 411.1407 > 5-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]pentylphosphonic acid > InChI=1/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11-/m0/s1/f/h15-17,24-25H > C(CCC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O)CCP(=O)(O)O > C(CCC1=C(NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O)CCP(=O)(O)O $$$$ SDF file of DB04267 Dipicolinic Acid 12 12 0 0 0 0 999 V2000 -0.2977 -1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -0.1719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB04267 > Dipicolinic Acid > C7H5NO4 > 167.1189 > 167.0219 > pyridine-2,6-dicarboxylic acid > InChI=1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H > C1=CC(=NC(=C1)C(=O)O)C(=O)O > C1=CC(=NC(=C1)C(=O)O)C(=O)O $$$$ SDF file of DB04268 Methylumbelliferyl Chitotriose 55 59 0 0 0 0 999 V2000 2.6575 2.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 3.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 3.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 3.7094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 3.2969 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5141 3.7094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5141 4.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 3.2969 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9148 3.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 2.4719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9148 2.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 2.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 2.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 2.4719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9430 2.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 1.2344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2286 0.8219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5141 1.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -0.0031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5141 -0.4156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -0.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.4156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 -0.4156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6575 -0.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 0.8219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3720 1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 0.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 -1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -1.6531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5141 -1.2406 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9266 -0.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -1.6531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9148 -1.2406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 -0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 -0.9386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -2.4781 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5141 -2.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -2.4781 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9430 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 -3.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -2.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 -1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4872 -1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4872 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2017 -2.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 -2.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 -0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 16 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 30 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 38 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 47 53 4 0 0 0 0 53 54 4 0 0 0 0 44 54 4 0 0 0 0 48 55 1 0 0 0 0 M END > DB04268 > Methylumbelliferyl Chitotriose > C34H47N3O18 > 785.7463 > 785.2855 > N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > InChI=1/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+/m1/s1/f/h35-37H > CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C > CC1=CC(=O)OC2=C1C=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C $$$$ SDF file of DB04269 Cyclotheonamide A 53 56 0 0 0 0 999 V2000 -3.5081 5.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8076 4.4765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 3.6487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 3.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 2.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7013 2.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 1.9992 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9877 1.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 0.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 1.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 0.0958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5867 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 -0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 -0.7184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 -1.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 -1.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -2.1605 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2377 -2.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -2.7858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 -2.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5962 -3.4994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 -2.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 -1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -1.0757 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8919 -1.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 -2.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -2.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -3.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 -3.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 -4.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 -3.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 -2.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 -0.2727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 1.2984 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3784 1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 1.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 1.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3028 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 2.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 3.0432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 -2.8002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 -2.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9122 -3.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 1 0 0 0 0 31 33 4 0 0 0 0 33 34 4 0 0 0 0 28 34 4 0 0 0 0 26 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 40 45 4 0 0 0 0 38 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 8 49 1 0 0 0 0 49 50 2 0 0 0 0 19 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 M END > DB04269 > Cyclotheonamide A > C36H45N9O8 > 731.798 > 731.3391 > N-[(3S,7E,9S,12R,16S,19S)-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-12-(phenylmethyl)-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]formamide > InChI=1/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1/f/h40-44H,37-38H2 > C1CC2C(=O)NC(C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC(C(=O)N2C1)NC=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CCCN=C(N)N > C1C[C@H]2C(=O)N[C@H](C(=O)C(=O)N[C@@H](C(=O)N[C@H](\C=C\C(=O)NC[C@@H](C(=O)N2C1)NC=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CCCN=C(N)N $$$$ SDF file of DB04270 (S)-3-(4-(2-Carbazol-9-Yl-Ethoxy)-Phenyl)-2-Ethoxy-Propionic Acid 30 33 0 0 0 0 999 V2000 -3.0566 1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 2.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 2.8921 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9327 3.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 2.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 1.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 0.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 -0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 -0.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 -1.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 -2.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 -3.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 -2.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 -2.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -3.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -3.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9585 -3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 -2.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 -2.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 2.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 4.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 3.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 13 25 4 0 0 0 0 20 25 4 0 0 0 0 9 26 4 0 0 0 0 26 27 4 0 0 0 0 6 27 4 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END > DB04270 > (S)-3-(4-(2-Carbazol-9-Yl-Ethoxy)-Phenyl)-2-Ethoxy-Propionic Acid > C25H26NO4+ > 404.4782 > 404.1862 > (2S)-3-[4-[2-(2H-carbazol-9-ium-9-yl)ethoxy]phenyl]-2-ethoxypropanoic acid > InChI=1/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-5,7-14,24H,2,6,15-17H2,1H3/p+1/t24-/m0/s1/fC25H26NO4/h27H/q+1 > CCOC(CC1=CC=C(C=C1)OCC[N+]2=C3C=CC=CC3=C4C2=CCC=C4)C(=O)O > CCO[C@@H](CC1=CC=C(C=C1)OCC[N+]2=C3C=CC=CC3=C4C2=CCC=C4)C(=O)O $$$$ SDF file of DB04271 3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester 12 12 0 0 0 0 999 V2000 -2.4761 0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 0.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 -0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 -1.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 -0.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 -1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 0.1139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 0.8663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 1.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 M END > DB04271 > 3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester > C8H12N2O2 > 168.1931 > 168.0899 > ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate > InChI=1/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)/f/h9H > CCOC(=O)C1=C(NN=C1C)C > CCOC(=O)C1=C(NN=C1C)C $$$$ SDF file of DB04272 Citric Acid 13 12 0 0 0 0 999 V2000 1.6740 0.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 -0.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 0.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 -0.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 0.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 0.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB04272 > Citric Acid > C6H8O7 > 192.1235 > 192.027 > 2-hydroxypropane-1,2,3-tricarboxylic acid > InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H > C(C(=O)O)C(CC(=O)O)(C(=O)O)O > C(C(=O)O)C(CC(=O)O)(C(=O)O)O $$$$ SDF file of DB04273 8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine 13 14 0 0 0 0 999 V2000 2.0550 -0.6346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 -0.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 -1.4596 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 12 13 1 0 0 0 0 M END > DB04273 > 8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine > C10H11Cl2N > 216.107 > 215.0269 > 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine > InChI=1/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2 > C1CC2=C(CNC1)C(=C(C=C2)Cl)Cl > C1CC2=C(CNC1)C(=C(C=C2)Cl)Cl $$$$ SDF file of DB04274 5,4'-Dideoxyflavanone 18 20 0 0 0 0 999 V2000 3.0167 -0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 2.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.0458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1588 -0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 M END > DB04274 > 5,4'-Dideoxyflavanone > C15H12O3 > 240.254 > 240.0786 > (2S)-7-hydroxy-2-phenylchroman-4-one > InChI=1/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1 > C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3 > C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3 $$$$ SDF file of DB04275 N-Acetyl Serotonin 16 17 0 0 0 0 999 V2000 2.7775 -1.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 -2.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 -1.5195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 -0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 -0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5865 0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 1.5562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 0.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 7 16 4 0 0 0 0 10 16 4 0 0 0 0 M END > DB04275 > N-Acetyl Serotonin > C12H14N2O2 > 218.2518 > 218.1055 > N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide > InChI=1/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)/f/h13H > CC(=O)NCCC1=CNC2=C1C=C(C=C2)O > CC(=O)NCCC1=CNC2=C1C=C(C=C2)O $$$$ SDF file of DB04276 N-[N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-Butyl]-Guanidine 25 24 0 0 0 0 999 V2000 -1.7252 0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 1.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 2.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 0.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 -0.0120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2259 -0.4570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 -0.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 0.5919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 -0.5213 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6427 -1.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1024 -0.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 -1.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 -0.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -1.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 0.0472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6091 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 -0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 -0.2276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 0.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1312 1.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8928 -0.1727 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M CHG 1 25 1 M END > DB04276 > N-[N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-Butyl]-Guanidine > C15H29N5O5 > 359.4213 > 359.2169 > (3S)-4-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-4-oxobutanoic acid > InChI=1/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/t10-,11-/m0/s1/f/h18,20,22H,16-17H2 > CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C(CC(=O)O)O > CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@H](CC(=O)O)O $$$$ SDF file of DB04277 Fructose -6-Phosphate 16 15 0 0 0 0 999 V2000 3.3340 0.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -0.2058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2742 -1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 0.1601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4291 0.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.2973 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1518 -1.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -0.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -0.0229 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 0.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 0.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > DB04277 > Fructose -6-Phosphate > C6H13O9P > 260.1358 > 260.0297 > [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate > InChI=1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1/f/h12-13H > C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O > C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O $$$$ SDF file of DB04278 2-[2-(2-Cyclohexyl-2-Guanidino-Acetylamino)-Acetylamino]-N-(3-Mercapto-Propyl)-Propionamide 27 27 0 0 0 0 999 V2000 0.2646 -2.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 -1.9403 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9791 -1.1153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 -0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 -1.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 0.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 0.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 1.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 1.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 1.7722 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8788 1.3597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 2.5972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3077 1.3597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 2.5972 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4499 3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4499 3.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 4.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 3.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -2.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 -1.9403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -3.1778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 -3.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 -4.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 -4.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 -5.6528 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > DB04278 > 2-[2-(2-Cyclohexyl-2-Guanidino-Acetylamino)-Acetylamino]-N-(3-Mercapto-Propyl)-Propionamide > C17H32N6O3S > 400.5394 > 400.2257 > (2S)-2-[[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]amino]-N-(3-sulfanylpropyl)propanamide > InChI=1/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14+/m0/s1/f/h20-22H,18-19H2 > CC(C(=O)NCCCS)NC(=O)CNC(=O)C(C1CCCCC1)N=C(N)N > C[C@@H](C(=O)NCCCS)NC(=O)CNC(=O)[C@@H](C1CCCCC1)N=C(N)N $$$$ SDF file of DB04279 3-Isopropylmalic Acid 12 11 0 0 0 0 999 V2000 0.2760 -1.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3864 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 -1.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 0.0683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4653 0.3961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5599 1.2157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 -0.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0331 -0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 0.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 1.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7113 0.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB04279 > 3-Isopropylmalic Acid > C7H12O5 > 176.1672 > 176.0685 > (2R,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid > InChI=1/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1/f/h9,11H > CC(C)C(C(C(=O)O)O)C(=O)O > CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O $$$$ SDF file of DB04280 ((2r,3s,5r)-3-Hydroxy-5-(4-Hydroxy-2-Oxo-3,4-Dihydropyrimidin-1(2h)-Yl)-Tetrahydrofuran-2-Yl)Methyldihydrogen Phosphate 20 21 0 0 0 0 999 V2000 -0.4332 -2.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 -1.4084 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6063 -1.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 -0.3285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1783 -0.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -0.7410 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4882 -0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -0.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 -0.0265 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 -0.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 0.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 -0.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 0.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0274 -0.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 1.1263 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2761 1.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 1.4618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > DB04280 > ((2r,3s,5r)-3-Hydroxy-5-(4-Hydroxy-2-Oxo-3,4-Dihydropyrimidin-1(2h)-Yl)-Tetrahydrofuran-2-Yl)Methyldihydrogen Phosphate > C9H15N2O8P > 310.1978 > 310.0566 > [(2R,3S,5R)-3-hydroxy-5-[(4R)-4-hydroxy-2-oxo-3,4-dihydropyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1/f/h10,15-16H > C1C(C(OC1N2C=CC(NC2=O)O)COP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=C[C@H](NC2=O)O)COP(=O)(O)O)O $$$$ SDF file of DB04281 2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone 26 29 0 0 0 0 999 V2000 -1.4839 -2.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -1.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 0.6981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6595 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 1.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 2.3481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 1.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 0.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 -0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 -0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 -1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 12 18 4 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 2 26 1 0 0 0 0 21 26 4 0 0 0 0 M END > DB04281 > 2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone > C22H19ClO3 > 366.8375 > 366.1023 > 3-[4-(4-chlorophenyl)cyclohexylidene]-1,4-dihydroxynaphthalen-2-one > InChI=1/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,24-25H,5-8H2/b19-15- > C1CC(=C2C(=C3C=CC=CC3=C(C2=O)O)O)CCC1C4=CC=C(C=C4)Cl > C1CC(=C2C(=C3C=CC=CC3=C(C2=O)O)O)CCC1C4=CC=C(C=C4)Cl $$$$ SDF file of DB04282 2-Deoxy-2fluoro-Glucose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB04282 > 2-Deoxy-2fluoro-Glucose > C6H11FO5 > 182.1469 > 182.0591 > (2R,3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol > InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 > C(C1C(C(C(C(O1)O)F)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)F)O)O)O $$$$ SDF file of DB04283 2-Bromo-6-Hydroxy-Purine 11 12 0 0 0 0 999 V2000 0.3230 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 0.9000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 7 11 4 0 0 0 0 M END > DB04283 > 2-Bromo-6-Hydroxy-Purine > C5H3BrN4O > 215.0075 > 213.949 > 2-bromo-3,7-dihydropurin-6-one > InChI=1/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)/f/h7,9H > C1=NC2=C(N1)C(=O)N=C(N2)Br > C1=NC2=C(N1)C(=O)N=C(N2)Br $$$$ SDF file of DB04284 Proline Betaine 10 10 0 0 0 0 999 V2000 -0.0388 -1.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2574 -0.5041 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4218 -0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 -0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 0.2898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7411 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 0.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8811 1.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M CHG 1 2 1 M END > DB04284 > Proline Betaine > C7H14NO2+ > 144.1916 > 144.1025 > (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid > InChI=1/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1/fC7H14NO2/h9H/q+1 > C[N+]1(CCCC1C(=O)O)C > C[N+]1(CCC[C@H]1C(=O)O)C $$$$ SDF file of DB04285 {4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid 42 47 0 0 0 0 999 V2000 4.3663 -0.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 -1.5697 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 -2.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 -2.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 -1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 -0.4046 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 -1.6308 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 -0.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 0.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1466 0.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 1.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 0.9355 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2192 0.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 -0.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0779 -1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -1.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 -2.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -3.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -3.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -2.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 1.7202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 2.3876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 3.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 3.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 1.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 1.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 1.1655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 0.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2593 -0.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 -0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9003 -0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 -0.1040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 -0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 13 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 23 31 4 0 0 0 0 26 31 4 0 0 0 0 13 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 34 39 4 0 0 0 0 39 40 4 0 0 0 0 32 40 4 0 0 0 0 11 41 4 0 0 0 0 41 42 4 0 0 0 0 8 42 4 0 0 0 0 M END > DB04285 > {4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid > C31H25F2N4O3PS > 602.5908 > 602.1353 > [[4-[(E,2R)-2-(1,3-benzothiazol-2-yl)-2-(benzotriazol-1-yl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid > InChI=1/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1/f/h38-39H > C1=CC=C(C=C1)C=CCC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)(C3=NC4=CC=CC=C4S3)N5C6=CC=CC=C6N=N5 > C1=CC=C(C=C1)\C=C\C[C@@](CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)(C3=NC4=CC=CC=C4S3)N5C6=CC=CC=C6N=N5 $$$$ SDF file of DB04286 Ribose(Pyranose Form) 10 10 0 0 0 0 999 V2000 0.2858 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0003 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 0.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2858 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1432 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1432 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB04286 > Ribose(Pyranose Form) > C5H10O5 > 150.1299 > 150.0528 > (2R,3R,4R,5R)-oxane-2,3,4,5-tetrol > InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1 > C1C(C(C(C(O1)O)O)O)O > C1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O $$$$ SDF file of DB04287 (S)-5-(4-Benzyloxy-Phenyl)-4-(7-Phenyl-Heptanoylamino)-Pentanoic Acid 36 38 0 0 0 0 999 V2000 1.2900 1.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 2.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 0.0344 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5679 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 2.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 2.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 3.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 4.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 4.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 5.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 6.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 6.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 6.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 5.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 2.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 -0.7906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -0.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -3.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -3.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -4.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -4.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -5.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -6.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -6.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -7.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -6.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -6.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 11 20 4 0 0 0 0 20 21 4 0 0 0 0 8 21 4 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 31 36 4 0 0 0 0 M END > DB04287 > (S)-5-(4-Benzyloxy-Phenyl)-4-(7-Phenyl-Heptanoylamino)-Pentanoic Acid > C31H37NO4 > 487.6298 > 487.2723 > (4S)-4-(7-phenylheptanoylamino)-5-[4-(phenylmethoxy)phenyl]pentanoic acid > InChI=1/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1/f/h32,34H > C1=CC=C(C=C1)CCCCCCC(=O)NC(CCC(=O)O)CC2=CC=C(C=C2)OCC3=CC=CC=C3 > C1=CC=C(C=C1)CCCCCCC(=O)N[C@@H](CCC(=O)O)CC2=CC=C(C=C2)OCC3=CC=CC=C3 $$$$ SDF file of DB04288 2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine 30 34 0 0 0 0 999 V2000 3.8526 0.3120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 -0.1005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4236 0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 -0.9255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4236 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 -0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 -1.3380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 -0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 -0.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 1.1370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 1.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 2.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 2.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 3.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 4.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 3.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 2.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 -0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 0.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 -0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -1.1804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 -1.9651 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9729 -2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 -3.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 -3.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 -2.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 -0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 -1.3380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 11 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 23 29 4 0 0 0 0 20 29 4 0 0 0 0 29 30 4 0 0 0 0 9 30 4 0 0 0 0 M END > DB04288 > 2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine > C23H31N7 > 405.5391 > 405.2641 > N-(4-aminocyclohexyl)-9-cyclopentyl-N'-(phenylmethyl)purine-2,6-diamine > InChI=1/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/f/h25,27H > C1CCC(C1)N2C=NC3=C2N=C(N=C3NCC4=CC=CC=C4)NC5CCC(CC5)N > C1CCC(C1)N2C=NC3=C2N=C(N=C3NCC4=CC=CC=C4)NC5CCC(CC5)N $$$$ SDF file of DB04289 Genz-10850 30 35 0 0 0 0 999 V2000 1.9488 1.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 0.8821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 -0.6872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -1.4718 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6625 -1.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -1.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0915 -1.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0915 -2.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -2.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 -3.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -3.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -2.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 -2.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 3.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 3.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 3.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 3.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 3.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 2.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 2.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 2.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 9 21 1 0 0 0 0 16 21 4 0 0 0 0 2 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 25 29 4 0 0 0 0 29 30 4 0 0 0 0 22 30 4 0 0 0 0 M END > DB04289 > Genz-10850 > C26H23N3O > 393.4803 > 393.1841 > [4-(9H-fluoren-9-yl)piperazin-1-yl]-(1H-indol-5-yl)methanone > InChI=1/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2 > C1CN(CCN1C2C3=CC=CC=C3C4=CC=CC=C24)C(=O)C5=CC6=C(C=C5)NC=C6 > C1CN(CCN1C2C3=CC=CC=C3C4=CC=CC=C24)C(=O)C5=CC6=C(C=C5)NC=C6 $$$$ SDF file of DB04290 [2-Cytidylate-O'-Phosphonyloxyl]-Ethyl-Trimethyl-Ammonium 31 32 0 0 0 0 999 V2000 -4.0381 -2.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -1.7963 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8119 -1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 -2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 -2.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -2.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -2.6794 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.5355 -3.4864 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8785 -1.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -2.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 -1.7232 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.1395 -1.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 -1.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6098 -0.9386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 -0.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 0.4591 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0974 0.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 1.5390 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3127 1.7940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0578 2.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 1.1265 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9972 1.1265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 2.0240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 2.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 2.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 3.3294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 2.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 3.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 3.4787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 2 0 0 0 0 27 31 1 0 0 0 0 M CHG 2 2 1 9 -1 M END > DB04290 > [2-Cytidylate-O'-Phosphonyloxyl]-Ethyl-Trimethyl-Ammonium > C14H27N4O11P2+ > 489.3319 > 489.1152 > 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium > InChI=1/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1/fC14H27N4O11P2/h22,24H,15H2/q+1 > C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O > C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O $$$$ SDF file of DB04291 (2s)-Amino(4-Hydroxyphenyl)Acetic Acid 12 12 0 0 0 0 999 V2000 -0.8931 -1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5359 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 2.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 M END > DB04291 > (2s)-Amino(4-Hydroxyphenyl)Acetic Acid > 2-amino-2-(4-hydroxyphenyl)acetic acid $$$$ SDF file of DB04292 4-[(Isopropylamino)Methyl]Phenylalanine 17 17 0 0 0 0 999 V2000 -0.4203 -3.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -2.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 -3.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -2.1596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 1.9654 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0087 1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 2.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 3.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 3.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 9 16 4 0 0 0 0 16 17 4 0 0 0 0 6 17 4 0 0 0 0 M END > DB04292 > 4-[(Isopropylamino)Methyl]Phenylalanine > 2-amino-3-{4-[(propan-2-ylamino)methyl]phenyl}propanoic acid $$$$ SDF file of DB04293 7-(2-Amino-2-Phenyl-Acetylamino)-3-Chloro-8-Oxo-1-Aza-Bicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid 24 26 0 0 0 0 999 V2000 2.1607 1.0977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 1.3112 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7804 0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 0.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 -0.0690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 -0.6524 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4144 -0.6524 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1289 -0.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 -0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 -1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 -1.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 -1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 -2.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -2.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 -3.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 -3.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 -1.8899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 2.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 2.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 3.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 3.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 3.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 10 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 M END > DB04293 > 7-(2-Amino-2-Phenyl-Acetylamino)-3-Chloro-8-Oxo-1-Aza-Bicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid > C16H18ClN3O4 > 351.7848 > 351.0986 > (6R)-6-[(1S)-1-[[(2R)-2-amino-2-phenylacetyl]amino]-2-oxoethyl]-3-chloro-1,4,5,6-tetrahydropyridine-2-carboxylic acid > InChI=1/C16H18ClN3O4/c17-10-6-7-11(19-14(10)16(23)24)12(8-21)20-15(22)13(18)9-4-2-1-3-5-9/h1-5,8,11-13,19H,6-7,18H2,(H,20,22)(H,23,24)/t11-,12-,13-/m1/s1/f/h20,23H > C1CC(=C(NC1C(C=O)NC(=O)C(C2=CC=CC=C2)N)C(=O)O)Cl > C1CC(=C(N[C@H]1[C@@H](C=O)NC(=O)[C@@H](C2=CC=CC=C2)N)C(=O)O)Cl $$$$ SDF file of DB04294 5-Phosphoribosyl-1-(Beta-Methylene) Pyrophosphate 22 22 0 0 0 0 999 V2000 0.5663 1.5832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 0.7709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3201 0.4102 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0480 0.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.4069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6060 -0.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 0.1767 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8114 0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -0.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 -0.2466 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 0.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 -1.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 -0.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -0.7507 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.8217 -1.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 0.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 0.2785 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 0.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7838 0.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 1.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 M END > DB04294 > 5-Phosphoribosyl-1-(Beta-Methylene) Pyrophosphate > C6H15O13P3 > 388.0968 > 387.9726 > [[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy-hydroxyphosphoryl]methylphosphonic acid > InChI=1/C6H15O13P3/c7-4-3(1-17-22(14,15)16)18-6(5(4)8)19-21(12,13)2-20(9,10)11/h3-8H,1-2H2,(H,12,13)(H2,9,10,11)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1/f/h9-10,12,14-15H > C(C1C(C(C(O1)OP(=O)(CP(=O)(O)O)O)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(CP(=O)(O)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB04295 N-Benzoyl-N'-Beta-D-Glucopyranosyl Urea 23 24 0 0 0 0 999 V2000 -1.1804 -2.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 -1.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 -1.1299 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1804 -0.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 0.1076 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4660 0.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 -0.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 0.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 -0.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 1.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 1.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 1.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 0.5201 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8949 1.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 0.1076 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3238 0.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 -0.7174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3238 -1.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB04295 > N-Benzoyl-N'-Beta-D-Glucopyranosyl Urea > C14H18N2O7 > 326.3019 > 326.1114 > N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide > InChI=1/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m1/s1/f/h15-16H > C1=CC=C(C=C1)C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O > C1=CC=C(C=C1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O $$$$ SDF file of DB04296 5-Oxo-L-Norleucine 10 9 0 0 0 0 999 V2000 1.5004 0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.2888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6430 -1.1137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB04296 > 5-Oxo-L-Norleucine > C6H11NO3 > 145.1564 > 145.0739 > (2S)-2-amino-5-oxohexanoic acid > InChI=1/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1/f/h9H > CC(=O)CCC(C(=O)O)N > CC(=O)CC[C@@H](C(=O)O)N $$$$ SDF file of DB04297 7-[4-(Dimethylamino)Phenyl]-N-Hydroxy-4,6-Dimethyl-7-Oxo-2,4-Heptadienamide 22 22 0 0 0 0 999 V2000 0.5846 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -0.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1299 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -3.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 -3.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 -4.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > DB04297 > 7-[4-(Dimethylamino)Phenyl]-N-Hydroxy-4,6-Dimethyl-7-Oxo-2,4-Heptadienamide > C17H22N2O3 > 302.3682 > 302.163 > (2E,4E,6R)-7-(4-dimethylaminophenyl)-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide > InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1/f/h18H > CC(C=C(C)C=CC(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C > C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C $$$$ SDF file of DB04298 3-(4-Amino-2-Tert-Butyl-5-Methyl-Phenylsulfanyl)-6-Cyclopentyl-4-Hydroxy-6-[2-(4-Hydroxy-Phenyl)-Ethyl]-5,6-Dihydro-Pyran-2-One 35 38 0 0 0 0 999 V2000 -2.7862 -4.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4033 -3.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -3.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 -2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -1.7908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -1.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 0.6466 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1742 0.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 2.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 3.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 2.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 2.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 0.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7437 -0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 0.4103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 1.5339 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0783 1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 2.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 2.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 2.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9437 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7388 -1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 -2.5240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 -0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 -0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 -0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 6 21 1 0 0 0 0 21 22 2 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 4 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 2 30 4 0 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 M END > DB04298 > 3-(4-Amino-2-Tert-Butyl-5-Methyl-Phenylsulfanyl)-6-Cyclopentyl-4-Hydroxy-6-[2-(4-Hydroxy-Phenyl)-Ethyl]-5,6-Dihydro-Pyran-2-One > C29H37NO4S > 495.6734 > 495.2443 > (2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopentyl-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-4-one > InChI=1/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31,33H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1 > CC1=C(C=C(C(=C1)SC2=C(OC(CC2=O)(CCC3=CC=C(C=C3)O)C4CCCC4)O)C(C)(C)C)N > CC1=C(C=C(C(=C1)SC2=C(O[C@](CC2=O)(CCC3=CC=C(C=C3)O)C4CCCC4)O)C(C)(C)C)N $$$$ SDF file of DB04299 Maleic Acid 8 7 0 0 0 0 999 V2000 0.9463 1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB04299 > Maleic Acid > C4H4O4 > 116.0722 > 116.011 > but-2-enedioic acid > InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/f/h5,7H > C(=CC(=O)O)C(=O)O > C(=C/C(=O)O)/C(=O)O $$$$ SDF file of DB04300 (1s,3r,4r,6s)-1,3,4,6-Tetrapkisphosphate 44 44 0 1 0 0 0 0 0999 V2000 3.3100 2.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -2.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 2.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -2.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0421 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0421 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9081 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1760 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5790 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5790 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 19 2 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 20 2 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 22 2 0 0 0 0 23 5 1 1 0 0 0 24 6 1 1 0 0 0 25 7 1 6 0 0 0 26 8 1 6 0 0 0 9 27 1 0 0 0 0 9 35 1 0 0 0 0 10 28 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 25 31 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 M END > DB04300 > (1s,3r,4r,6s)-1,3,4,6-Tetrapkisphosphate > C6H16O18P4 > 500.0755 > 499.9287 > [(1R,3S,4S,6R)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate > InChI=1/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1?,2?,3-,4+,5-,6+/f/h9-10,12-13,15-16,18-19H > C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O > C1([C@H]([C@@H](C([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O $$$$ SDF file of DB04301 Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate 27 30 0 0 0 0 999 V2000 4.2380 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5235 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5235 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9524 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 1.6500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 4 0 0 0 0 16 24 4 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M CHG 2 3 1 27 1 M END > DB04301 > Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate > C17H16N8O2 > 364.3613 > 364.1396 > 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)-dihydroxymethyl]-3H-benzimidazole-5-carboximidamide > InChI=1/C17H16N8O2/c18-13(19)7-1-3-9-11(5-7)24-15(22-9)17(26,27)16-23-10-4-2-8(14(20)21)6-12(10)25-16/h1-6,26-27H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/f/h18,20,24-25H,19,21H2/b18-13-,20-14- > C1=CC2=C(C=C1C(=N)N)NC(=N2)C(C3=NC4=C(N3)C=C(C=C4)C(=N)N)(O)O > C1=CC2=C(C=C1C(=N)N)NC(=N2)C(C3=NC4=C(N3)C=C(C=C4)C(=N)N)(O)O $$$$ SDF file of DB04302 4-Hydroxy-3,5-Dimethyl-5-(2-Methyl-Buta-1,3-Dienyl)-5h-Thiophen-2-One 14 14 0 0 0 0 999 V2000 -1.1383 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 -0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 0.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 0.3014 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3181 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 -0.5229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 -0.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1081 -1.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 -0.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 1.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 -0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > DB04302 > 4-Hydroxy-3,5-Dimethyl-5-(2-Methyl-Buta-1,3-Dienyl)-5h-Thiophen-2-One > C11H14O2S > 210.2927 > 210.0715 > (2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one > InChI=1/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,13H,1H2,2-4H3/b7-6+/t11-/m1/s1 > CC1=C(SC(C1=O)(C)C=C(C)C=C)O > CC1=C(S[C@](C1=O)(C)\C=C(/C)\C=C)O $$$$ SDF file of DB04303 4-O-Methyl-Alpha-D-Glucuronic Acid 14 14 0 0 0 0 999 V2000 -0.5103 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -0.4714 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9186 -0.0589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6331 -0.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 0.7661 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6331 1.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 1.1786 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2041 2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -0.0589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2248 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB04303 > 4-O-Methyl-Alpha-D-Glucuronic Acid > C7H12O7 > 208.166 > 208.0583 > (2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylic acid > InChI=1/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7+/m1/s1/f/h10H > COC1C(C(C(OC1C(=O)O)O)O)O > CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)O)O)O)O $$$$ SDF file of DB04304 Gluconic Acid 13 12 0 0 0 0 999 V2000 2.6396 -0.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 -0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 0.0271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2833 0.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 -0.3253 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4017 -1.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 0.1446 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1408 0.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 -0.2078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0224 -1.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6328 0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 1.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 -0.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > DB04304 > Gluconic Acid > C6H12O7 > 196.1553 > 196.0583 > (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid > InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1/f/h12H > C(C(C(C(C(C(=O)O)O)O)O)O)O > C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O $$$$ SDF file of DB04305 2-Methyl-Propionic Acid 6 5 0 0 0 0 999 V2000 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB04305 > 2-Methyl-Propionic Acid > C4H8O2 > 88.1051 > 88.0524 > 2-methylpropanoic acid > InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/f/h5H > CC(C)C(=O)O > CC(C)C(=O)O $$$$ SDF file of DB04306 5-[(4-Methylphenyl)Sulfanyl]-2,4-Quinazolinediamine 20 22 0 0 0 0 999 V2000 2.8579 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.8562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.8562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 7 18 4 0 0 0 0 11 18 4 0 0 0 0 5 19 4 0 0 0 0 19 20 4 0 0 0 0 2 20 4 0 0 0 0 M END > DB04306 > 5-[(4-Methylphenyl)Sulfanyl]-2,4-Quinazolinediamine > C15H14N4S > 282.3635 > 282.0939 > 5-(4-methylphenyl)sulfanylquinazoline-2,4-diamine > InChI=1/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)/f/h16-17H2 > CC1=CC=C(C=C1)SC2=CC=CC3=C2C(=NC(=N3)N)N > CC1=CC=C(C=C1)SC2=CC=CC3=C2C(=NC(=N3)N)N $$$$ SDF file of DB04307 5-Hydroxy-N-Propargyl-1(R)-Aminoindan 14 15 0 0 0 0 999 V2000 2.4115 -0.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 1.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 1.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 0.0113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7715 -0.7734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 -1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 -2.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 -0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 3 0 0 0 0 8 13 1 0 0 0 0 5 13 4 0 0 0 0 13 14 4 0 0 0 0 2 14 4 0 0 0 0 M END > DB04307 > 5-Hydroxy-N-Propargyl-1(R)-Aminoindan > C12H13NO > 187.2377 > 187.0997 > (3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-ol > InChI=1/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1 > C#CCNC1CCC2=C1C=C(C=C2)O > C#CCN[C@@H]1CCC2=C1C=C(C=C2)O $$$$ SDF file of DB04308 (2r)-Amino(4-Hydroxyphenyl)Acetic Acid 12 12 0 0 0 0 999 V2000 -0.8931 -1.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5359 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -2.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 2.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 2 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 M END > DB04308 > (2r)-Amino(4-Hydroxyphenyl)Acetic Acid > 2-amino-2-(4-hydroxyphenyl)acetic acid $$$$ SDF file of DB04310 2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide 27 27 0 0 0 0 999 V2000 -3.0559 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9669 2.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 0.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 -0.2141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9453 -0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 -0.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 0.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3659 -0.8554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 -0.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 -0.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4357 -1.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -0.0601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 -0.3931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9849 -1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3191 -1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 -1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 0.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 -0.2390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4908 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 -1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -0.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0297 0.1759 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1132 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 1.3347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > DB04310 > 2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide > C19H35N3O5 > 385.4983 > 385.2577 > (2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide > InChI=1/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1/f/h20-21H > CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO > CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO $$$$ SDF file of DB04311 4-Phenylbutylamine 11 11 0 0 0 0 999 V2000 1.0392 -2.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 M END > DB04311 > 4-Phenylbutylamine > C10H15N > 149.2328 > 149.1204 > 4-phenylbutan-1-amine > InChI=1/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2 > C1=CC=C(C=C1)CCCCN > C1=CC=C(C=C1)CCCCN $$$$ SDF file of DB04312 2,3-Difluorobenzyl Alcohol 10 10 0 0 0 0 999 V2000 0.9288 -1.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 1.1963 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -0.4537 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 3 9 4 0 0 0 0 9 10 1 0 0 0 0 M END > DB04312 > 2,3-Difluorobenzyl Alcohol > C7H6F2O > 144.1187 > 144.0387 > (2,3-difluorophenyl)methanol > InChI=1/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2 > C1=CC(=C(C(=C1)F)F)CO > C1=CC(=C(C(=C1)F)F)CO $$$$ SDF file of DB04313 3-Methyl-Aspartic Acid 19 18 0 1 0 0 0 0 0999 V2000 6.8671 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 7 5 1 1 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > DB04313 > 3-Methyl-Aspartic Acid > C5H9NO4 > 147.1293 > 147.0532 > (2R,3S)-2-amino-3-methylbutanedioic acid > InChI=1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1/f/h7,9H > CC(C(C(=O)O)N)C(=O)O > C[C@@H]([C@H](C(=O)O)N)C(=O)O $$$$ SDF file of DB04314 1-Methylcytosine 9 9 0 0 0 0 999 V2000 0.1588 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 M END > DB04314 > 1-Methylcytosine > C5H7N3O > 125.1286 > 125.0589 > 4-amino-1-methylpyrimidin-2-one > InChI=1/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)/f/h6H2 > CN1C=CC(=NC1=O)N > CN1C=CC(=NC1=O)N $$$$ SDF file of DB04315 Guanosine-5'-Diphosphate 28 30 0 0 0 0 999 V2000 2.1503 -1.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 -1.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -1.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -1.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -1.5586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 -2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -2.8935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -2.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -3.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -3.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 -2.6385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 -0.7740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5477 -0.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 0.5609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7777 1.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 1.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 2.3017 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.5004 2.5566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 2.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 3.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 3.2578 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 4.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 2.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 3.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 0.3060 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4847 0.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 -0.5190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4847 -1.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > DB04315 > Guanosine-5'-Diphosphate > C10H15N5O11P2 > 443.2005 > 443.0243 > [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h13,19-20,22H,11H2 > C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N $$$$ SDF file of DB04316 D-[(N-Hydroxyamino)Carbonyl]Phenylalanine 16 16 0 0 0 0 999 V2000 1.2950 -2.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -2.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -1.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -1.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -1.2633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -0.4383 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8484 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 0.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -0.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB04316 > D-[(N-Hydroxyamino)Carbonyl]Phenylalanine > C10H12N2O4 > 224.2133 > 224.0797 > (2R)-2-(hydroxycarbamoylamino)-3-phenylpropanoic acid > InChI=1/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m1/s1/f/h11-13H > C1=CC=C(C=C1)CC(C(=O)O)NC(=O)NO > C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)NO $$$$ SDF file of DB04317 3,3-Dichloro-2-Phosphonomethyl-Acrylic Acid 12 11 0 0 0 0 999 V2000 0.4811 -1.0518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 -1.2157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 0.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 0.2595 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 1.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -0.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 -0.0683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 0.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 1.2430 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -0.0683 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > DB04317 > 3,3-Dichloro-2-Phosphonomethyl-Acrylic Acid > C4H5Cl2O5P > 234.9593 > 233.9252 > 3,3-dichloro-2-(phosphonomethyl)prop-2-enoic acid > InChI=1/C4H5Cl2O5P/c5-3(6)2(4(7)8)1-12(9,10)11/h1H2,(H,7,8)(H2,9,10,11)/f/h7,9-10H > C(C(=C(Cl)Cl)C(=O)O)P(=O)(O)O > C(C(=C(Cl)Cl)C(=O)O)P(=O)(O)O $$$$ SDF file of DB04318 1-Benzyloxycarbonylamino-2-Phenyl-Ethyl)-{2-[1-Carbamoyl-2-(1h-Indol-3-Yl)-Ethylcarbamoyl]-5-Phenyl-Pentyl}-Phosphinic Acid 50 54 0 0 0 0 999 V2000 0.7529 3.0076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 3.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 3.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 2.5660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4131 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 3.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 4.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 4.8570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 4.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 5.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8816 4.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8816 3.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 3.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 3.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 1.7814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 1.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0079 2.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 0.8252 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1587 0.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -0.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0692 0.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6212 0.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 -0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 -0.1309 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.5573 0.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 -0.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 -0.9156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8346 -1.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 -1.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 -3.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 -2.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 -2.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4756 -1.5286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 -2.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 -2.8653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 -2.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 -3.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 -4.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -4.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 -4.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -5.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -5.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -5.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 6 14 4 0 0 0 0 9 14 4 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 18 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 34 39 4 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 47 48 4 0 0 0 0 48 49 4 0 0 0 0 49 50 4 0 0 0 0 45 50 4 0 0 0 0 M END > DB04318 > 1-Benzyloxycarbonylamino-2-Phenyl-Ethyl)-{2-[1-Carbamoyl-2-(1h-Indol-3-Yl)-Ethylcarbamoyl]-5-Phenyl-Pentyl}-Phosphinic Acid > C39H43N4O6P > 694.7557 > 694.292 > [(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid > InChI=1/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36+/m1/s1/f/h42-43,47H,40H2 > C1=CC=C(C=C1)CCCC(CP(=O)(C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)N > C1=CC=C(C=C1)CCC[C@H](CP(=O)([C@@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N $$$$ SDF file of DB04319 6-Deoxyglucose 11 11 0 0 0 0 999 V2000 0.1299 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5588 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 -0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB04319 > 6-Deoxyglucose > C6H12O5 > 164.1565 > 164.0685 > (2S,3R,4S,5S,6R)-6-methyloxane-2,3,4,5-tetrol > InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6+/m1/s1 > CC1C(C(C(C(O1)O)O)O)O > C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O $$$$ SDF file of DB04320 2-Bromo-2-Propene-1-Ol 5 4 0 0 0 0 999 V2000 1.1226 -0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 0.8641 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 M END > DB04320 > 2-Bromo-2-Propene-1-Ol > C3H5BrO > 136.9752 > 135.9524 > 2-bromoprop-2-en-1-ol > InChI=1/C3H5BrO/c1-3(4)2-5/h5H,1-2H2 > C=C(CO)Br > C=C(CO)Br $$$$ SDF file of DB04321 N-Hexylphosphonate Ethyl Ester 12 11 0 0 0 0 999 V2000 3.1939 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 -0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1239 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 -0.4459 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.1229 -1.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 0.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 -0.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 0.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB04321 > N-Hexylphosphonate Ethyl Ester > C8H19O3P > 194.2084 > 194.1072 > ethoxy-hexylphosphinic acid > InChI=1/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)/f/h9H > CCCCCCP(=O)(O)OCC > CCCCCCP(=O)(O)OCC $$$$ SDF file of DB04322 LY249543 32 34 0 0 0 0 999 V2000 5.1353 -3.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -2.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -1.9852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -0.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 -1.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 -1.9852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8484 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 0.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 1.7273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 2.1398 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7239 2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 3.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 4.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 4.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 4.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 0.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 2.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 -2.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -3.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 -2.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -3.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 8 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 6 31 4 0 0 0 0 31 32 4 0 0 0 0 2 32 4 0 0 0 0 M END > DB04322 > LY249543 > C21H25N5O6 > 443.4531 > 443.1805 > (2S)-2-[[4-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pyrido[5,6-e]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid > InChI=1/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m0/s1/f/h23-25,27,31H,22H2 > C1C(CNC2=C1C(=O)N=C(N2)N)CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O > C1[C@@H](CNC2=C1C(=O)N=C(N2)N)CCC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O $$$$ SDF file of DB04323 2-Amino-3-(Cystein-S-Yl)-Isoxazolidin-5-Yl-Acetic Acid 17 17 0 0 0 0 999 V2000 -2.0104 1.5838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 0.7722 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0852 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 1.0289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 0.7515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5527 -0.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 -0.0639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6548 0.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 1.2170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 -0.7450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6655 -0.6825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 -1.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 -1.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 -2.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4909 0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 -0.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2678 0.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB04323 > 2-Amino-3-(Cystein-S-Yl)-Isoxazolidin-5-Yl-Acetic Acid > 2-amino-3-({5-[amino(carboxy)methyl]-1,2-oxazolidin-3-yl}sulfanyl)propanoic acid $$$$ SDF file of DB04324 Ovalicin 21 22 0 0 0 0 999 V2000 -0.2594 1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 0.8672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 0.0627 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0186 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 0.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 -0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 -1.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -1.3024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0643 -1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -2.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 -0.4979 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1792 -0.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 -0.2541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6252 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 -0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 0.1584 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2899 0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 2.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > DB04324 > Ovalicin > C16H26O5 > 298.3746 > 298.178 > (2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one > InChI=1/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1 > CC(=CCC1C(O1)(C)C2(C(C(=O)CCC2(C)O)OC)O)C > CC(=CC[C@@H]1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@@]2(C)O)OC)O)C $$$$ SDF file of DB04325 2-Phenylethylamine 9 9 0 0 0 0 999 V2000 0.5557 -2.1542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5557 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 M CHG 1 1 1 M END > DB04325 > 2-Phenylethylamine > C8H11N > 121.1796 > 121.0891 > 2-phenylethanamine > InChI=1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 > C1=CC=C(C=C1)CCN > C1=CC=C(C=C1)CCN $$$$ SDF file of DB04326 1,3-Dihydroxyacetonephosphate 10 9 0 0 0 0 999 V2000 2.3542 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 0.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 0.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 0.0270 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 -0.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -0.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > DB04326 > 1,3-Dihydroxyacetonephosphate > C3H7O6P > 170.0578 > 169.998 > (3-hydroxy-2-oxopropyl) dihydrogen phosphate > InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/f/h6-7H > C(C(=O)COP(=O)(O)O)O > C(C(=O)COP(=O)(O)O)O $$$$ SDF file of DB04327 Phosphatidylethanolamine 51 50 0 0 0 0 999 V2000 14.0455 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3250 -0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6167 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8962 -0.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1880 -0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4675 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7592 -0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0387 -0.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3304 -0.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6099 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9016 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 -0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 -0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 -0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6152 -0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 -0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 -1.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 -0.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -0.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -0.2795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2301 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 0.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 1.7933 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.7511 1.8055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 1.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 2.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 4.2469 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9628 -0.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6711 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 0.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 -0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 -0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5287 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2492 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9575 -0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6780 -0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3862 -0.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1067 -0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8150 -0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5355 -0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2438 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9643 -0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6726 -0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3931 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1014 -0.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8219 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 22 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 M CHG 1 31 1 M END > DB04327 > Phosphatidylethanolamine > (2-azaniumylethoxy)[2,3-bis(octadecanoyloxy)propoxy]phosphinic acid $$$$ SDF file of DB04328 Shikimate-3-Phosphate 16 16 0 0 0 0 999 V2000 0.2233 -2.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -1.3664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9377 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -0.1289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2057 0.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 1.1086 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 1.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 1.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 1.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -0.9539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2057 -1.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 1.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -0.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 6 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB04328 > Shikimate-3-Phosphate > C7H11O8P > 254.1312 > 254.0192 > (3R,4S,5R)-4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid > InChI=1/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1/f/h10,12-13H > C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O > C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O $$$$ SDF file of DB04329 Isoquinoline 10 11 0 0 0 0 999 V2000 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 1 10 4 0 0 0 0 M END > DB04329 > Isoquinoline > C9H7N > 129.1586 > 129.0578 > isoquinoline > InChI=1/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H > C1=CC=C2C=NC=CC2=C1 > C1=CC=C2C=NC=CC2=C1 $$$$ SDF file of DB04330 Bilh 434 41 46 0 0 0 0 999 V2000 5.1702 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4621 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 0.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 2.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 0.5830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1497 1.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 0.8966 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4482 0.0710 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2350 -0.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3582 -1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -1.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 -1.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 -0.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 -0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 -0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 -1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 -2.3733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4105 -3.0420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 -2.7888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 2.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 2.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 2.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 2.9053 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 1.2523 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 -0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -0.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 0.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7394 -0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 22 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 25 29 4 0 0 0 0 10 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 1 0 0 0 0 33 35 4 0 0 0 0 35 36 1 0 0 0 0 35 37 4 0 0 0 0 30 37 4 0 0 0 0 8 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 5 40 4 0 0 0 0 40 41 4 0 0 0 0 2 41 4 0 0 0 0 M END > DB04330 > Bilh 434 > C29H19Cl2N3O6S > 608.4487 > 607.0372 > (2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid > InChI=1/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23-,24-,29+/m0/s1/f/h32,38H > CC1=CC2=C(C=C1)C(=O)C3(C2=O)C(C(C(O3)C4=CC(=C(C=C4)Cl)Cl)C(=O)NC5=CC=C(C=C5)C6=CSN=N6)C(=O)O > CC1=CC2=C(C=C1)C(=O)[C@@]3(C2=O)[C@@H]([C@@H]([C@@H](O3)C4=CC(=C(C=C4)Cl)Cl)C(=O)NC5=CC=C(C=C5)C6=CSN=N6)C(=O)O $$$$ SDF file of DB04331 Monastrol 20 21 0 0 0 0 999 V2000 -0.6430 -2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 1.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 2.7225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.6600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6430 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -1.8150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 14 20 4 0 0 0 0 M END > DB04331 > Monastrol > C14H16N2O3S > 292.3534 > 292.0882 > ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate > InChI=1/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1/f/h15-16H > CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C > CCOC(=O)C1=C(NC(=S)N[C@H]1C2=CC(=CC=C2)O)C $$$$ SDF file of DB04332 2-{2-[2-2-(Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol 14 13 0 0 0 0 999 V2000 4.6441 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > DB04332 > 2-{2-[2-2-(Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol > C9H20O5 > 208.2521 > 208.1311 > 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanol > InChI=1/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3 > COCCOCCOCCOCCO > COCCOCCOCCOCCO $$$$ SDF file of DB04333 Octamethylenediamine 10 9 0 0 0 0 999 V2000 3.2151 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB04333 > Octamethylenediamine > C8H20N2 > 144.2578 > 144.1626 > octane-1,8-diamine > InChI=1/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2 > C(CCCCN)CCCN > C(CCCCN)CCCN $$$$ SDF file of DB04334 6-hydroxydopa quinone 15 15 0 0 0 0 999 V2000 1.1432 -0.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.1825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2858 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 1.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 0.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 2.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -2.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 8 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB04334 > 6-hydroxydopa quinone > C9H8NO5- > 210.1635 > 210.0402 > (2S)-2-amino-3-(6-hydroxy-3,4-dioxo-1-cyclohexa-1,5-dienyl)propanoate > InChI=1/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)/p-1/t5-/m0/s1/fC9H8NO5/q-1 > C1=C(C(=CC(=O)C1=O)O)CC(C(=O)[O-])N > C1=C(C(=CC(=O)C1=O)O)C[C@@H](C(=O)[O-])N $$$$ SDF file of DB04336 1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea 20 21 0 0 0 0 999 V2000 -1.6790 -3.5269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 -3.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -3.5269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 -2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 -0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 0.1856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 0.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 1.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 1.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 1.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 1.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 3.0731 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 3.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 12 18 4 0 0 0 0 7 19 4 0 0 0 0 19 20 4 0 0 0 0 4 20 4 0 0 0 0 M END > DB04336 > 1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea > C14H13ClN4O > 288.7322 > 288.0778 > 1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea > InChI=1/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)/f/h16,18-19H,17H2/b16-13- > C1=CC(=CC=C1C(=N)N)NC(=O)NC2=CC=C(C=C2)Cl > C1=CC(=CC=C1C(=N)N)NC(=O)NC2=CC=C(C=C2)Cl $$$$ SDF file of DB04337 Methyl Isocyanide 3 2 0 0 0 0 999 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 M CHG 2 2 1 3 -1 M END > DB04337 > Methyl Isocyanide > C2H3N > 41.0519 > 41.0265 > isocyanomethane > InChI=1/C2H3N/c1-3-2/h1H3 > C[N+]#[C-] > C[N+]#[C-] $$$$ SDF file of DB04338 SB220025 25 28 0 0 0 0 999 V2000 -1.8048 -1.6080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 -1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -2.0495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 -1.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6161 -1.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -0.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 0.5593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 1.6392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 0.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9909 0.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 1.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 1.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 0.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 0.9718 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 0.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 0.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 0.0743 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6849 -0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -0.8955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 0.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 8 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 13 19 4 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 M END > DB04338 > SB220025 > C18H19FN6 > 338.3821 > 338.1655 > 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine > InChI=1/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)/f/h20H2 > C1CNCCC1N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F > C1CNCCC1N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F $$$$ SDF file of DB04339 Carboxymethylenecysteine 11 10 0 0 0 0 999 V2000 -1.0480 -0.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 -0.0320 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2343 0.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 -0.1495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -0.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -1.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6139 0.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 0.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB04339 > Carboxymethylenecysteine > 2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid $$$$ SDF file of DB04340 2-[(Dioxidophosphino)Oxy]Benzoate 13 13 0 0 0 0 999 V2000 -0.0550 -1.4913 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6595 -1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -0.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 0.1587 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.4839 0.9837 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1984 -0.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 2 1 -1 12 -1 M END > DB04340 > 2-[(Dioxidophosphino)Oxy]Benzoate > C7H4O5P- > 199.0774 > 198.9796 > 2-(oxido-oxophosphaniumyl)oxybenzoate > InChI=1/C7H5O5P/c8-7(9)5-3-1-2-4-6(5)12-13(10)11/h1-4H,(H,8,9)/p-1/fC7H4O5P/q-1 > C1=CC=C(C(=C1)C(=O)[O-])O[P+](=O)[O-] > C1=CC=C(C(=C1)C(=O)[O-])O[P+](=O)[O-] $$$$ SDF file of DB04341 S-(3-Iodobenzyl)Glutathione 28 28 0 0 0 0 999 V2000 0.4338 -4.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -3.7567 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1483 -2.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -2.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -1.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 -0.4567 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9952 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 0.7808 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 1.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 2.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 3.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 3.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 3.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 3.6683 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 2.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -0.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 0.7808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 1.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 2.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 2.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -4.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 -3.7567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -4.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 12 18 4 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END > DB04341 > S-(3-Iodobenzyl)Glutathione > C17H22IN3O6S > 523.3426 > 523.0274 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-iodophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C17H22IN3O6S/c18-11-3-1-2-10(6-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)5-4-12(19)17(26)27/h1-3,6,12-13H,4-5,7-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1/f/h20-21,23,26H > C1=CC(=CC(=C1)I)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N > C1=CC(=CC(=C1)I)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N $$$$ SDF file of DB04342 7-((Carboxy(4-Hydroxyphenyl)Acetyl)Amino)-7-Methoxy-(3-((1-Methyl-1h-Tetrazol-5-Yl)Thio)Methyl)-8-Oxo-5-Oxa-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid 36 39 0 0 0 0 999 V2000 0.7020 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 -0.2787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4863 0.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5178 0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 1.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 1.3155 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9457 0.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 0.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 1.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 2.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 2.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0402 3.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 3.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 4.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 3.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -0.2787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7829 0.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 -0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -1.1037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -1.6871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -2.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -2.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 -2.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 -1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 -1.1037 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 -1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3944 -1.1807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9465 -1.7938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 -2.5082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -2.3367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 -2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 3 24 1 0 0 0 0 24 25 2 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 31 35 4 0 0 0 0 35 36 1 0 0 0 0 M END > DB04342 > 7-((Carboxy(4-Hydroxyphenyl)Acetyl)Amino)-7-Methoxy-(3-((1-Methyl-1h-Tetrazol-5-Yl)Thio)Methyl)-8-Oxo-5-Oxa-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid > C18H20N2O9 > 408.3594 > 408.1169 > (2R)-2-[(1R)-1-[[(2R)-3-hydroxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-1-methoxy-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-oxazine-4-carboxylic acid > InChI=1/C18H20N2O9/c1-9-7-29-17(19-13(9)16(26)27)18(8-21,28-2)20-14(23)12(15(24)25)10-3-5-11(22)6-4-10/h3-6,8,12,17,19,22H,7H2,1-2H3,(H,20,23)(H,24,25)(H,26,27)/t12-,17-,18+/m1/s1/f/h20,24,26H > CC1=C(NC(OC1)C(C=O)(NC(=O)C(C2=CC=C(C=C2)O)C(=O)O)OC)C(=O)O > CC1=C(N[C@H](OC1)[C@@](C=O)(NC(=O)[C@@H](C2=CC=C(C=C2)O)C(=O)O)OC)C(=O)O $$$$ SDF file of DB04343 Glyoxalate, Glyoxylate 5 4 0 0 0 0 999 V2000 -0.1247 -0.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > DB04343 > Glyoxalate, Glyoxylate > C2H2O3 > 74.0355 > 74.0004 > oxaldehydic acid > InChI=1/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/f/h4H > C(=O)C(=O)O > C(=O)C(=O)O $$$$ SDF file of DB04344 Levulinic Acid 7 6 0 0 0 0 999 V2000 1.9332 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB04344 > Levulinic Acid > C5H10O2 > 102.1317 > 102.0681 > pentanoic acid > InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/f/h6H > CCCCC(=O)O > CCCCC(=O)O $$$$ SDF file of DB04345 7,8-dimethylalloxazine 18 20 0 0 0 0 999 V2000 2.7785 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -0.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 4 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 2 17 4 0 0 0 0 17 18 1 0 0 0 0 M END > DB04345 > 7,8-dimethylalloxazine > C12H10N4O2 > 242.2334 > 242.0804 > 7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione > InChI=1/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)/f/h15-16H > CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 > CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 $$$$ SDF file of DB04346 (2r,4s)-2-Methyl-2,3,3,4-Tetrahydroxytetrahydrofuran 10 10 0 0 0 0 999 V2000 1.3524 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 0.0461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0658 -0.6144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 0.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 0.4586 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5231 0.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 -0.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 -1.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 -0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > DB04346 > (2r,4s)-2-Methyl-2,3,3,4-Tetrahydroxytetrahydrofuran > C5H10O5 > 150.1299 > 150.0528 > (2R,4S)-2-methyloxolane-2,3,3,4-tetrol > InChI=1/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m0/s1 > CC1(C(C(CO1)O)(O)O)O > C[C@@]1(C([C@H](CO1)O)(O)O)O $$$$ SDF file of DB04347 3-Dehydroshikimate 12 12 0 0 0 0 999 V2000 -0.1786 -1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5359 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1786 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6076 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB04347 > 3-Dehydroshikimate > C7H8O5 > 172.1354 > 172.0372 > (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid > InChI=1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1/f/h11H > C1C(C(C(=O)C=C1C(=O)O)O)O > C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O $$$$ SDF file of DB04348 Taurocholic Acid 35 38 0 0 0 0 999 V2000 0.0248 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 -0.6212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3838 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 -1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 -1.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 -1.1358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 -2.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -2.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -3.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 -3.6612 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7410 -2.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 -4.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 -3.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 0.1634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8068 0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 1.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 1.2433 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1772 1.6558 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1772 2.4808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4628 2.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 2.4808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3207 2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0351 2.4808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7496 2.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0351 1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 1.6558 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6062 0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 1.2433 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8917 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 0.0058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1772 -0.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 0.4183 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5215 -0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 18 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 14 34 1 0 0 0 0 17 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > DB04348 > Taurocholic Acid > C26H45NO7S > 515.703 > 515.2917 > 2-[4-[(3R,5S,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid > InChI=1/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15u,16-,17+,18u,19u,20u,21+,22-,24u,25u,26u/m0/s1/f/h27,32H > CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C > CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)O)C $$$$ SDF file of DB04349 S-1,2-Propanediol 5 4 0 0 0 0 999 V2000 -0.1247 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 -0.0540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0602 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > DB04349 > S-1,2-Propanediol > C3H8O2 > 76.0944 > 76.0524 > (2S)-propane-1,2-diol > InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1 > CC(CO)O > C[C@@H](CO)O $$$$ SDF file of DB04350 Argadin 90 93 0 1 0 0 0 0 0999 V2000 5.7994 -0.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 -3.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3440 -2.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5462 -1.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 -3.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2361 0.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 2.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6262 5.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8305 -0.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 -2.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6214 -2.4207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -0.9382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -1.6907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 -5.5782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 -5.1595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0955 2.7026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.3196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0055 4.0487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6395 -1.0194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6878 -2.0623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4485 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1804 -1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1395 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1939 -1.3583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1395 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 -2.9626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9107 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5349 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9169 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8541 -0.5314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3564 -3.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6977 0.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 -0.7571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1315 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -4.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4748 1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3184 2.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 -4.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -5.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 2.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9391 3.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5598 5.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3369 5.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2867 -1.4897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0943 -2.7514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0149 -0.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7585 -0.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7495 -0.9563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0076 -0.6067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0747 1.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7459 0.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 -1.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2043 1.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5330 0.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 -3.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7184 -3.0331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -0.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 -4.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9426 -3.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3971 0.9985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 0.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 -0.9332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5762 -1.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2473 -1.7877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 0.0016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 -0.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 1.2874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7754 0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 1.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 0.6543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7322 1.8714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0178 2.6155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 -5.9159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 -3.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 1.5839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 0.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -6.5355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 3.6119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2951 4.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 3.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 4.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8188 6.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7271 5.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9468 6.4184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25 1 1 6 0 0 0 1 70 1 0 0 0 0 2 28 2 0 0 0 0 3 29 2 0 0 0 0 4 30 2 0 0 0 0 5 33 2 0 0 0 0 6 36 2 0 0 0 0 7 45 1 0 0 0 0 7 84 1 0 0 0 0 8 45 2 0 0 0 0 9 47 2 0 0 0 0 10 20 1 0 0 0 0 10 26 1 0 0 0 0 10 30 1 0 0 0 0 11 25 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 21 1 0 0 0 0 12 29 1 0 0 0 0 12 61 1 0 0 0 0 13 31 1 0 0 0 0 13 36 1 0 0 0 0 13 68 1 0 0 0 0 14 33 1 0 0 0 0 14 35 1 0 0 0 0 14 69 1 0 0 0 0 15 37 1 0 0 0 0 15 44 1 0 0 0 0 15 79 1 0 0 0 0 16 42 1 0 0 0 0 16 44 2 0 0 0 0 17 41 1 0 0 0 0 17 46 2 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 85 1 0 0 0 0 19 46 1 0 0 0 0 19 86 1 0 0 0 0 19 87 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 20 49 1 1 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 21 50 1 1 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 32 1 1 0 0 0 27 33 1 0 0 0 0 27 60 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 1 0 0 0 31 62 1 0 0 0 0 32 37 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 34 39 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 1 0 0 0 35 67 1 0 0 0 0 37 42 2 0 0 0 0 38 40 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 41 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 43 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 80 1 0 0 0 0 43 45 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 47 48 1 0 0 0 0 48 88 1 0 0 0 0 48 89 1 0 0 0 0 48 90 1 0 0 0 0 M END > DB04350 > Argadin > C29H42N10O9 > 674.7054 > 674.3136 > 4-(10-{3-[(acetamidomethanimidoyl)amino]propyl}-16-(1H-imidazol-4-ylmethyl)-3,9,12,15,18,20-hexaoxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0^{4,8}]icosan-13-yl)butanoic acid > InChI=1/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/t17-,18-,19-,20+,21-,22+/m0/s1/f/h33-37,42H,30H2/b32-29+ > CC(=O)NC(=NCCCC1C(=O)N2CCCC2C(=O)NC3CC(N(C3=O)C(C(=O)NC(C(=O)N1)CCCC(=O)O)CC4=CN=CN4)O)N > CC(=O)NC(=NCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H]3C[C@H](N(C3=O)[C@H](C(=O)N[C@H](C(=O)N1)CCCC(=O)O)CC4=CN=CN4)O)N $$$$ SDF file of DB04351 Aconitate Ion 12 11 0 0 0 0 999 V2000 -1.4289 -0.5500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1434 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M CHG 3 1 -1 8 -1 11 -1 M END > DB04351 > Aconitate Ion > C6H3O6-3 > 171.0844 > 170.993 > (E)-prop-1-ene-1,2,3-tricarboxylate > InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+/fC6H3O6/q-3 > C(C(=CC(=O)[O-])C(=O)[O-])C(=O)[O-] > C(/C(=C\C(=O)[O-])/C(=O)[O-])C(=O)[O-] $$$$ SDF file of DB04352 [(2r,3s,4s,5r)-3,4,5-Trihydroxytetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate 14 14 0 0 0 0 999 V2000 2.0010 1.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 0.5530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6218 0.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -0.0994 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5326 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 0.3597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 0.1987 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -0.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 1.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 0.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 -0.6593 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7855 -1.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 -0.2561 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3514 -0.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > DB04352 > [(2r,3s,4s,5r)-3,4,5-Trihydroxytetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate > C5H11O8P > 230.1098 > 230.0192 > [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1/f/h9-10H > C(C1C(C(C(O1)O)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP(=O)(O)O $$$$ SDF file of DB04353 {(1s)-1-Benzyl-4-[3-Carbamoyl-1-(1-Carbamoyl-2-Phenyl-Ethylcarbamoyl)-(S)-Propylcarbamoyl]-2-Oxo-5-Phenyl-Pentyl}-Carbamic Acid Tert-Butyl Ester 50 52 0 0 0 0 999 V2000 1.8911 4.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 4.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 4.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 5.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 3.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 3.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 2.2630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3115 2.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 3.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 3.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 4.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1975 5.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 4.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 3.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 1.0432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2189 0.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4386 0.0387 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2791 -0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9731 0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 -0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 0.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -1.1171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 -1.5341 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7729 -1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 -1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 -0.3160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 -1.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 -2.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 -2.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -2.7874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -3.6096 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4982 -4.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 -4.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 -6.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -6.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 -6.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8005 -5.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -4.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2786 -3.7981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 -4.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 20 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 31 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 46 47 4 0 0 0 0 42 47 4 0 0 0 0 40 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 M END > DB04353 > {(1s)-1-Benzyl-4-[3-Carbamoyl-1-(1-Carbamoyl-2-Phenyl-Ethylcarbamoyl)-(S)-Propylcarbamoyl]-2-Oxo-5-Phenyl-Pentyl}-Carbamic Acid Tert-Butyl Ester > C38H47N5O7 > 685.8091 > 685.3475 > tert-butyl N-[(2S,5R)-6-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3,6-dioxo-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamate > InChI=1/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31+/m1/s1/f/h41-43H,39-40H2 > CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)CC(CC2=CC=CC=C2)C(=O)NC(CCC(=O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N > CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N $$$$ SDF file of DB04355 Uridine-5'-Monophosphate Glucopyranosyl-Monophosphateester 36 38 0 0 0 0 999 V2000 -4.1516 -2.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 -1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 -1.6578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5377 -2.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -2.0993 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1787 -2.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -2.5409 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.2002 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -1.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -2.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -1.5848 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.4748 -1.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 -1.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 -0.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 0.5976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4326 0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 1.6775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6480 1.9325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3931 2.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 1.2650 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6619 1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 2.1624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 1.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 3.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 3.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 3.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 -1.3147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6688 -1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -0.7016 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7729 0.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -0.8732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3868 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > DB04355 > Uridine-5'-Monophosphate Glucopyranosyl-Monophosphateester > C15H24N2O17P2 > 566.3018 > 566.055 > [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate > InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1/f/h16,26,28H > C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O $$$$ SDF file of DB04356 9-Deazaguanine 11 12 0 0 0 0 999 V2000 1.7520 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -0.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 M END > DB04356 > 9-Deazaguanine > C6H6N4O > 150.138 > 150.0542 > 2-amino-1,5-dihydropyrrolo[2,3-e]pyrimidin-4-one > InChI=1/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)/f/h9H,7H2 > C1=CNC2=C1NC(=NC2=O)N > C1=CNC2=C1NC(=NC2=O)N $$$$ SDF file of DB04357 Pteric Acid 23 25 0 0 0 0 999 V2000 3.8209 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0383 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -2.0625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 8 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 6 22 4 0 0 0 0 22 23 4 0 0 0 0 2 23 4 0 0 0 0 M CHG 1 23 1 M END > DB04357 > Pteric Acid > C14H13N6O3+ > 313.2914 > 313.1049 > 4-[(2-amino-4-oxo-1H-pteridin-3-ium-6-yl)methylamino]benzoic acid > InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p+1/fC14H13N6O3/h19-20,22H,15H2/q+1 > C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)[NH+]=C(N3)N > C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)[NH+]=C(N3)N $$$$ SDF file of DB04359 Vinylsulphonic Acid 6 5 0 0 0 0 999 V2000 -0.9526 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 M END > DB04359 > Vinylsulphonic Acid > C2H4O3S > 108.1164 > 107.9881 > ethenesulfonic acid > InChI=1/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)/f/h3H > C=CS(=O)(=O)O > C=CS(=O)(=O)O $$$$ SDF file of DB04360 Benzo[B]Thiophene-2-Boronic Acid 12 13 0 0 0 0 999 V2000 2.0353 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 0.0000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 0.6674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 M END > DB04360 > Benzo[B]Thiophene-2-Boronic Acid > C8H7BO2S > 178.016 > 178.026 > 1-benzothiophen-2-ylboronic acid > InChI=1/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H > B(C1=CC2=CC=CC=C2S1)(O)O > B(C1=CC2=CC=CC=C2S1)(O)O $$$$ SDF file of DB04361 Methylhydrazine 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 M END > DB04361 > Methylhydrazine > CH4N2 > 44.0559 > 44.0374 > methyldiazene > InChI=1/CH4N2/c1-3-2/h2H,1H3/b3-2+ > CN=N > CN=N $$$$ SDF file of DB04362 Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid 38 41 0 0 0 0 999 V2000 4.8115 -0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8863 0.9601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 0.2927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3433 -0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 -1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 -1.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 -2.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 -2.5715 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.9991 -3.3251 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3279 -1.8178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9098 -2.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -2.4221 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.2425 -3.0895 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7273 -1.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 -1.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 -0.6318 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0063 0.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 0.4482 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2758 -0.2193 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1008 -0.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 -0.8867 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0458 -1.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 1.2328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5609 1.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 2.5677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 2.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 3.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 2.3127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 1.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 1.0752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 1.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6533 1.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 1.7608 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0658 2.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 4 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 M CHG 3 11 -1 15 -1 37 -1 M END > DB04362 > Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid > C17H19N6O12P2S-3 > 593.3783 > 593.0257 > 5-[2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxyethyl]-4-methyl-1,3-thiazole-2-carboxylate > InChI=1/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1/fC17H19N6O12P2S/h18H2/q-3 > CC1=C(SC(=N1)C(=O)[O-])CCOP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O > CC1=C(SC(=N1)C(=O)[O-])CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O $$$$ SDF file of DB04363 Mesobiliverdin Iv Alpha 43 46 0 0 0 0 999 V2000 -0.3857 -3.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 -3.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 -2.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -2.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 -2.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 -0.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 -1.3189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -1.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 -1.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 -1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -0.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 0.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 1.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 1.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 1.2727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 1.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 0.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 0.1598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -1.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 0.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7549 0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 2.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 3.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 3.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 3.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 4.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0414 3.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 -0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 -0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 -1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 -1.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -2.7147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 -1.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 17 28 1 0 0 0 0 28 29 2 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 13 36 4 0 0 0 0 36 37 1 0 0 0 0 36 38 4 0 0 0 0 11 38 4 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 M END > DB04363 > Mesobiliverdin Iv Alpha > C33H38N4O6 > 586.678 > 586.2791 > 3-[5-[(Z)-[(5Z)-4-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-3-methylpyrrol-2-ylidene]methyl]-2-[(E)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid > InChI=1/C33H38N4O6/c1-7-20-18(5)32(42)36-26(20)14-28-22(9-11-30(38)39)16(3)24(34-28)13-25-17(4)23(10-12-31(40)41)29(35-25)15-27-21(8-2)19(6)33(43)37-27/h13-15,34-35H,7-12H2,1-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-13-,26-14-,29-15-/f/h36,38,40H > CCC1=C(C(=O)NC1=CC2=C(C(=C(N2)C=C3C(=C(C(=CC4=NC(=O)C(=C4CC)C)N3)CCC(=O)O)C)C)CCC(=O)O)C > CCC\1=C(C(=O)N/C1=C/C2=C(C(=C(N2)\C=C/3\C(=C(/C(=C/C4=NC(=O)C(=C4CC)C)/N3)CCC(=O)O)C)C)CCC(=O)O)C $$$$ SDF file of DB04364 R,3-Hydroxybutan-2-One 6 5 0 0 0 0 999 V2000 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB04364 > R,3-Hydroxybutan-2-One > C4H8O2 > 88.1051 > 88.0524 > (3R)-3-hydroxybutan-2-one > InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1 > CC(C(=O)C)O > C[C@H](C(=O)C)O $$$$ SDF file of DB04365 Arecoline 24 24 0 1 0 0 0 0 0999 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > DB04365 > Arecoline > C8H13NO2 > 155.1943 > 155.0946 > methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate > InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 > CN1CCC=C(C1)C(=O)OC > CN1CCC=C(C1)C(=O)OC $$$$ SDF file of DB04366 3'-Deoxy 3'-Amino Adenosine-5'-Diphosphate 27 29 0 0 0 0 999 V2000 2.4051 -0.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -0.2541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7376 0.5709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4051 1.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 0.8258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4681 0.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -0.5090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6981 -1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 -1.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 -2.2498 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.4208 -2.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 -1.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -3.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4258 -3.2059 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 -4.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 -2.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -3.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 1.6105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 2.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 2.9453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 2.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 3.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 3.9279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 2.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 1.4529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 1.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 5 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 18 27 4 0 0 0 0 21 27 4 0 0 0 0 M END > DB04366 > 3'-Deoxy 3'-Amino Adenosine-5'-Diphosphate > C10H16N6O9P2 > 426.2164 > 426.0454 > [(2S,3S,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C10H16N6O9P2/c11-5-4(1-23-27(21,22)25-26(18,19)20)24-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1/f/h18-19,21H,12H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)N)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)N)O $$$$ SDF file of DB04367 Debromohymenialdisine 18 20 0 0 0 0 999 V2000 0.6251 -2.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 -2.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -1.4748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 -0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -0.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 1.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 1.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 2.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 1.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 1.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 7 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 8 18 1 0 0 0 0 14 18 4 0 0 0 0 M END > DB04367 > Debromohymenialdisine > C11H11N5O2 > 245.2373 > 245.0913 > (4Z)-4-(2-amino-5-oxo-3H-imidazol-4-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one > InChI=1/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-/f/h14-15H,12H2 > C1CNC(=O)C2=C(C1=C3C(=O)N=C(N3)N)C=CN2 > C\1CNC(=O)C2=C(/C1=C\3/C(=O)N=C(N3)N)C=CN2 $$$$ SDF file of DB04368 Bb-3497 23 22 0 0 0 0 999 V2000 2.2677 -2.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -1.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 -0.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 -0.0897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5532 0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 -0.0897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 -0.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -0.0897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 -0.0897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 0.3228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0192 -0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 -0.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 0.3228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 -0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 1.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M END > DB04368 > Bb-3497 > C16H31N3O4 > 329.435 > 329.2315 > (2R)-N-[(2S)-1-dimethylamino-3,3-dimethyl-1-oxobutan-2-yl]-2-[(formyl-hydroxyamino)methyl]hexanamide > InChI=1/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1/f/h17H > CCCCC(CN(C=O)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C > CCCC[C@H](CN(C=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C $$$$ SDF file of DB04369 1,3,2-Dioxaborolan-2-Ol 6 6 0 0 0 0 999 V2000 -1.2723 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.0000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 M END > DB04369 > 1,3,2-Dioxaborolan-2-Ol > C2H5BO3 > 87.8703 > 88.0332 > 2-hydroxy-1,3,2-dioxaborolane > InChI=1/C2H5BO3/c4-3-5-1-2-6-3/h4H,1-2H2 > B1(OCCO1)O > B1(OCCO1)O $$$$ SDF file of DB04370 S-sulphocysteine 18 17 0 1 0 0 0 0 0999 V2000 4.2690 -0.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 11 2 0 0 0 0 9 8 1 1 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > DB04370 > S-sulphocysteine > C3H7NO5S2 > 201.2214 > 200.9766 > (2R)-2-amino-3-sulfosulfanylpropanoic acid > InChI=1/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1/f/h5,7H > C(C(C(=O)O)N)SS(=O)(=O)O > C([C@@H](C(=O)O)N)SS(=O)(=O)O $$$$ SDF file of DB04371 AL6528 23 25 0 0 0 0 999 V2000 2.8223 -2.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 -2.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 -1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 -0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3934 -0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 0.3196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 0.0647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 -0.0929 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 -0.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 -0.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 0.7321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 -0.0929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 1.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 12 16 4 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 2 0 0 0 0 M END > DB04371 > AL6528 > C13H12N2O5S3 > 372.4398 > 371.9908 > 2-(3-methoxyphenyl)-1,1-dioxothieno[4,5-e]thiazine-6-sulfonamide > InChI=1/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)/f/h14H2 > COC1=CC=CC(=C1)N2C=CC3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N > COC1=CC=CC(=C1)N2C=CC3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N $$$$ SDF file of DB04372 Di-Linoleoyl-3-Sn-Phosphatidylcholine 54 53 0 0 0 0 999 V2000 14.0022 -0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2817 -1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5734 -0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8529 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1447 -0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4242 -1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7159 -0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9954 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2871 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5666 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -0.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1378 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4295 -0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 -1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 -0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 -0.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8515 -0.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 -1.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -0.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 -0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -0.5229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2734 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 0.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 1.5499 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.7944 1.5621 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1446 1.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 2.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 3.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 4.0035 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0941 4.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 3.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 4.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 -0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 0.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2925 -0.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0008 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7213 -0.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4295 -0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1500 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8583 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5788 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2871 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0076 -0.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7159 -0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4364 -0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1447 -0.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8652 -0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 22 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 M CHG 2 26 -1 31 1 M END > DB04372 > Di-Linoleoyl-3-Sn-Phosphatidylcholine > C44H80NO8P > 782.0817 > 781.5622 > [(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 2-trimethylazaniumylethyl phosphate > InChI=1/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 > CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC > CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC $$$$ SDF file of DB04373 4-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide 39 41 0 0 0 0 999 V2000 -0.6229 -3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 -2.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8061 -3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 -2.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 -1.7346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6229 -0.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 -0.4971 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8061 -0.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 0.3279 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6229 0.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 1.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 1.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 2.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 2.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 1.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8061 0.7404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8061 1.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 2.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 1.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 2.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 2.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 1.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 4.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 4.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 4.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 4.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 -2.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 -2.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 -3.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 -3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 -2.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4808 -3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4808 -4.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 -4.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 -5.4471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 -4.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 22 28 4 0 0 0 0 28 29 1 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 1 0 0 0 0 37 39 4 0 0 0 0 33 39 4 0 0 0 0 M END > DB04373 > 4-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide > C32H41N3O4 > 531.6856 > 531.3097 > 3-amino-N-[(4S,6S,7S)-7-[[2-(2,6-dimethylphenoxy)acetyl]amino]-6-hydroxy-2-methyl-8-phenyloctan-4-yl]benzamide > InChI=1/C32H41N3O4/c1-21(2)16-27(34-32(38)25-14-9-15-26(33)18-25)19-29(36)28(17-24-12-6-5-7-13-24)35-30(37)20-39-31-22(3)10-8-11-23(31)4/h5-15,18,21,27-29,36H,16-17,19-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1/f/h34-35H > CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC(C)C)NC(=O)C3=CC(=CC=C3)N)O > CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC(C)C)NC(=O)C3=CC(=CC=C3)N)O $$$$ SDF file of DB04374 4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole 20 20 0 0 0 0 999 V2000 -1.1647 -3.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 -2.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 -1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0826 -0.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 -0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7892 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 0.7699 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 -0.3439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 -0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 0.3586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3027 2.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 2.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 13 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > DB04374 > 4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole > C14H25N3O2S > 299.4322 > 299.1667 > 5-undecan-6-ylsulfanyl-2H-triazole-4-carboxylic acid > InChI=1/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)/f/h17-18H > CCCCCC(CCCCC)SC1=NNN=C1C(=O)O > CCCCCC(CCCCC)SC1=NNN=C1C(=O)O $$$$ SDF file of DB04375 5-Methyl-5,6,7,8-Tetrahydrofolic Acid 33 35 0 0 0 0 999 V2000 -2.6197 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 0.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 1.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1908 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -1.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -1.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0960 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -4.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -4.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 -0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -1.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 2.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0487 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0487 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0487 2.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4776 2.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 26 32 1 0 0 0 0 31 33 1 0 0 0 0 M END > DB04375 > 5-Methyl-5,6,7,8-Tetrahydrofolic Acid > C20H25N7O6 > 459.4558 > 459.1866 > (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid > InChI=1/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1/f/h23-25,28,32H,21H2 > CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O > CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O $$$$ SDF file of DB04376 13-Acetylphorbol 29 32 0 0 0 0 999 V2000 -0.8018 1.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 0.8251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6848 1.1825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3142 1.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 0.8362 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3597 1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 2.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 2.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 3.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 0.0015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6228 -0.4261 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7821 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 -1.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -2.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -2.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 -1.1498 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4002 -1.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -0.3859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6079 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 -0.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9853 -1.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 -1.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 -0.0095 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8137 0.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 1.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 -0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 17 23 1 0 0 0 0 23 24 2 0 0 0 0 19 25 1 0 0 0 0 2 25 1 0 0 0 0 11 25 1 0 0 0 0 25 26 1 0 0 0 0 10 27 1 0 0 0 0 5 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 M END > DB04376 > 13-Acetylphorbol > C22H30O7 > 406.4694 > 406.1992 > 1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl acetate > InChI=1/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1 > CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C)O > C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C)O $$$$ SDF file of DB04377 3-Hydroxy-3-Methyl-Glutaric Acid 11 10 0 0 0 0 999 V2000 -0.5686 0.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 0.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 1.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1867 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 -0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4722 0.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 -0.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 -0.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 -1.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -0.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB04377 > 3-Hydroxy-3-Methyl-Glutaric Acid > C6H10O5 > 162.1406 > 162.0528 > 3-hydroxy-3-methylpentanedioic acid > InChI=1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H > CC(CC(=O)O)(CC(=O)O)O > CC(CC(=O)O)(CC(=O)O)O $$$$ SDF file of DB04378 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide 39 41 0 0 0 0 999 V2000 -0.5862 -3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 -2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 -3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 -2.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 -1.7558 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5862 -0.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 -0.5183 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8427 -0.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 0.3067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5862 0.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 1.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 1.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 2.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 3.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 2.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 1.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 0.7192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 1.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 2.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 1.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 2.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 3.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 2.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 1.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 3.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 4.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 4.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 4.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 4.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 -2.1683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 -2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8882 -3.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 -3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7296 -2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4441 -3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4441 -4.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1586 -4.6433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7296 -4.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 -4.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 23 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 22 28 4 0 0 0 0 28 29 1 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 1 0 0 0 0 36 38 4 0 0 0 0 38 39 4 0 0 0 0 33 39 4 0 0 0 0 M END > DB04378 > 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide > C32H41N3O4 > 531.6856 > 531.3097 > 4-amino-N-[(4S,6S,7S)-7-[[2-(2,6-dimethylphenoxy)acetyl]amino]-6-hydroxy-2-methyl-8-phenyloctan-4-yl]benzamide > InChI=1/C32H41N3O4/c1-21(2)17-27(34-32(38)25-13-15-26(33)16-14-25)19-29(36)28(18-24-11-6-5-7-12-24)35-30(37)20-39-31-22(3)9-8-10-23(31)4/h5-16,21,27-29,36H,17-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1/f/h34-35H > CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC(C)C)NC(=O)C3=CC=C(C=C3)N)O > CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC(C)C)NC(=O)C3=CC=C(C=C3)N)O $$$$ SDF file of DB04379 N-Methyl-N-(Methylbenzyl)Formamide 12 12 0 0 0 0 999 V2000 -1.0122 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 -0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4168 -0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -2.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 M END > DB04379 > N-Methyl-N-(Methylbenzyl)Formamide > C10H13NO > 163.2163 > 163.0997 > N-methyl-N-[(1S)-1-phenylethyl]formamide > InChI=1/C10H13NO/c1-9(11(2)8-12)10-6-4-3-5-7-10/h3-9H,1-2H3/t9-/m0/s1 > CC(C1=CC=CC=C1)N(C)C=O > C[C@@H](C1=CC=CC=C1)N(C)C=O $$$$ SDF file of DB04380 Diureido-Acetate 19 18 0 0 0 0 0 0 0999 V2000 4.2690 -1.3100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 M CHG 1 1 -1 M END > DB04380 > Diureido-Acetate > C4H7N4O4- > 175.1228 > 175.0467 > 2,2-bis(carbamoylamino)acetate > InChI=1/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1/fC4H7N4O4/h7-8H,5-6H2/q-1 > C(C(=O)[O-])(NC(=O)N)NC(=O)N > C(C(=O)[O-])(NC(=O)N)NC(=O)N $$$$ SDF file of DB04381 Crotonaldehyde 5 4 0 0 0 0 999 V2000 1.4289 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > DB04381 > Crotonaldehyde > C4H6O > 70.0898 > 70.0419 > (E)-but-2-enal > InChI=1/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+ > CC=CC=O > C\C=C\C=O $$$$ SDF file of DB04382 2-Deoxy-Beta-D-Galactose 11 11 0 0 0 0 999 V2000 0.7794 -1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -0.5625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7794 -0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 0.6750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4939 1.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 0.6750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3640 1.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -0.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3640 -0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB04382 > 2-Deoxy-Beta-D-Galactose > C6H11O5- > 163.1485 > 163.0606 > (4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate > InChI=1/C6H11O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-8,10H,1-2H2/q-1/t3-,4-,5?,6-/m1/s1 > C1C(C(C(OC1[O-])CO)O)O > C1[C@H]([C@H]([C@H](OC1[O-])CO)O)O $$$$ SDF file of DB04383 L-Valinol 20 19 0 1 0 0 0 0 0999 V2000 4.5981 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 20 1 0 0 0 0 4 2 1 6 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > DB04383 > L-Valinol > C5H13NO > 103.1628 > 103.0997 > (2S)-2-amino-3-methylbutan-1-ol > InChI=1/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1 > CC(C)C(CO)N > CC(C)[C@@H](CO)N $$$$ SDF file of DB04384 Fe-Mesopone 44 51 0 0 0 0 999 V2000 3.5617 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 0.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 2.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 1.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 1.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6118 1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 1.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 2.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 2.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 1.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 3.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 0.7609 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3989 0.0652 0.0000 Fe 0 1 3 0 0 0 0 0 0 0 0 0 -0.2716 -0.7009 0.0000 N 0 5 3 0 0 0 0 0 0 0 0 0 -0.0700 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 -1.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -0.5345 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1231 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -0.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 0.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 0.7551 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1.6926 -0.2195 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4469 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 0.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 1.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 -2.0629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -1.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 -2.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 -3.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 -3.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8133 -3.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 -4.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 -0.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 -0.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -2.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 2.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 3 26 4 0 0 0 0 26 27 4 0 0 0 0 6 27 4 0 0 0 0 18 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 22 32 1 0 0 0 0 32 33 2 0 0 0 0 20 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 35 41 1 0 0 0 0 19 41 1 0 0 0 0 41 42 2 0 0 0 0 16 42 1 0 0 0 0 34 43 1 0 0 0 0 9 44 1 0 0 0 0 M CHG 5 17 1 18 3 19 -1 23 1 27 -1 M END > DB04384 > Fe-Mesopone > C34H36FeN4O5+ > 636.5184 > 636.2035 > InChI=1/C34H38N4O5.Fe/c1-7-20-17(3)23-13-24-18(4)21(9-11-31(39)40)26(35-24)15-27-22(10-12-32(41)42)19(5)25(36-27)14-29-33(43)34(6,8-2)30(38-29)16-28(20)37-23;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42,43);/q;+3/p-2/t34-;/m0./s1/fC34H36N4O5.Fe/h39,41H;/q-2;m/b23-13-,24-13-,25-14-,26-15-,27-15-,28-16-,29-14-,30-16-; > CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=O)C(C(=N5)C=C1[N-]2)(C)CC)C)CCC(=O)O)C(=C3C)CCC(=O)O)C.[Fe+3] > CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=O)[C@@](C(=N5)C=C1[N-]2)(C)CC)C)CCC(=O)O)C(=C3C)CCC(=O)O)C.[Fe+3] $$$$ SDF file of DB04385 3-Deazacytidine 17 18 0 0 0 0 999 V2000 -1.0317 -2.8525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 -1.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 -0.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2668 -0.4986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 -1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 0.2860 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7727 0.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 1.3659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4402 1.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 1.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 1.6209 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2668 2.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 0.9534 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3218 0.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > DB04385 > 3-Deazacytidine > C10H14N2O5 > 242.2286 > 242.0903 > 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-2-one > InChI=1/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2/t6-,8-,9-,10-/m1/s1 > C1=CN(C(=O)C=C1N)C2C(C(C(O2)CO)O)O > C1=CN(C(=O)C=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O $$$$ SDF file of DB04386 4,6-O-(1-Carboxyethylidene)-Beta-D-Glucose 17 18 0 0 0 0 999 V2000 2.0121 -0.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 -0.0652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2077 0.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 0.7598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9357 1.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 0.7598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3647 1.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -0.0652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3647 -0.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 -0.4777 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9357 -1.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 -0.0652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4932 -0.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 -0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 -1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > DB04386 > 4,6-O-(1-Carboxyethylidene)-Beta-D-Glucose > C9H14O8 > 250.2027 > 250.0689 > (2S,4aR,6S,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid > InChI=1/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7+,9+/m1/s1/f/h13H > CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O > C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@@H]([C@H](O2)O)O)O)C(=O)O $$$$ SDF file of DB04387 1-Hydroxy-2-Amino-3-Cyclohexylpropane 11 11 0 0 0 0 999 V2000 1.0392 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3248 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3248 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 M END > DB04387 > 1-Hydroxy-2-Amino-3-Cyclohexylpropane > C9H19NO > 157.2533 > 157.1467 > (2S)-2-amino-3-cyclohexylpropan-1-ol > InChI=1/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/t9-/m0/s1 > C1CCC(CC1)CC(CO)N > C1CCC(CC1)C[C@@H](CO)N $$$$ SDF file of DB04388 4-Carboxy-4-Aminobutanal 9 8 0 0 0 0 999 V2000 -0.4763 -1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2382 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB04388 > 4-Carboxy-4-Aminobutanal > C5H9NO3 > 131.1299 > 131.0582 > (2S)-2-amino-5-oxopentanoic acid > InChI=1/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1/f/h8H > C(CC(C(=O)O)N)C=O > C(C[C@@H](C(=O)O)N)C=O $$$$ SDF file of DB04389 Ado-P-Ch2-P-Ps-Ado 49 54 0 0 0 0 999 V2000 -1.1672 -3.7514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 -2.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -2.5139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 -1.2764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 -1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6663 -1.4340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 -2.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6663 -2.7689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 -2.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 -0.6494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4363 0.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 0.6855 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6663 1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 1.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 2.4263 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.3890 2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 2.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 3.3824 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7140 4.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 2.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 3.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 2.9409 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.4296 3.4929 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 2.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 2.3278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 0.9300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4941 0.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 -0.2894 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8217 0.2626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6287 0.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 1.0163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8986 1.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -1.1099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 -1.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 -2.4156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 -2.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -2.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 -3.6884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 -2.6265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 -1.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -1.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 -1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 0.4306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3733 0.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 -0.3944 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3733 -0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 31 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 1 0 0 0 0 40 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 36 45 4 0 0 0 0 39 45 4 0 0 0 0 13 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 11 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > DB04389 > Ado-P-Ch2-P-Ps-Ado > C21H29N10O14P3S > 770.4998 > 770.0798 > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]methyl]phosphinic acid > InChI=1/C21H29N10O14P3S/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(43-20)1-41-46(36,37)7-47(38,39)45-48(40,49)42-2-9-13(33)15(35)21(44-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,49)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14-,15-,20-,21-,48-/m1/s1/f/h36,38,40H,22-23H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=S)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=S)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O $$$$ SDF file of DB04390 Methyl Phosphinic Acid 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M END > DB04390 > Methyl Phosphinic Acid > CH4O2P+ > 79.015 > 78.9949 > hydroxy-methyl-oxophosphanium > InChI=1/CH3O2P/c1-4(2)3/h1H3/p+1/fCH4O2P/h2H/q+1 > C[P+](=O)O > C[P+](=O)O $$$$ SDF file of DB04391 Aeruginosin 98-B 45 47 0 0 0 0 999 V2000 -2.3128 -0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 0.2848 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8030 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 0.4563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1890 1.2409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 1.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 1.6825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 2.6386 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3209 2.8101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 3.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 4.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 4.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 4.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 5.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 6.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 5.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 4.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 -0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9151 0.0147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 -0.9414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 -1.1964 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6460 -0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 -1.1964 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3604 -2.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -2.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 -2.0214 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1469 -2.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 -1.6089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1631 -1.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 -0.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 -2.3233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 -2.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 -3.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 -3.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 -3.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 -3.7523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -4.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 -5.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 -4.4668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 -0.7839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 0.0411 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8999 0.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 0.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 17 18 4 0 0 0 0 12 18 4 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 24 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 42 45 2 0 0 0 0 M END > DB04391 > Aeruginosin 98-B > C29H46N6O9S > 654.7753 > 654.3047 > [(2S,3aS,6R,7aS)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R,3R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate > InChI=1/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19+,21-,22+,23+,24-,25-/m1/s1/f/h32,34,41H,30-31H2 > CCC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)OS(=O)(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)O > CC[C@@H](C)[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N)OS(=O)(=O)O)NC(=O)[C@@H](CC3=CC=C(C=C3)O)O $$$$ SDF file of DB04392 Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone] 25 28 0 0 0 0 999 V2000 0.7595 2.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 1.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 2.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 1.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 2.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 1.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -0.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 1.0109 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7595 0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -0.2266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0451 -0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3674 0.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -1.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -1.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -2.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -3.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 -2.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 -1.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 -0.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 1 0 0 0 0 14 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > DB04392 > Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone] > C19H12O6 > 336.295 > 336.0634 > 3-[(2,4-dioxochroman-3-yl)methyl]chroman-2,4-dione > InChI=1/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2 > C1=CC=C2C(=C1)C(=O)C(C(=O)O2)CC3C(=O)C4=CC=CC=C4OC3=O > C1=CC=C2C(=C1)C(=O)C(C(=O)O2)CC3C(=O)C4=CC=CC=C4OC3=O $$$$ SDF file of DB04393 Diclosan 16 17 0 0 0 0 999 V2000 1.3396 -1.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 0.8766 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 0.8766 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 2 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 10 16 4 0 0 0 0 M END > DB04393 > Diclosan > C12H8Cl2O2 > 255.0967 > 253.9901 > 5-chloro-2-(4-chlorophenoxy)phenol > InChI=1/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H > C1=CC(=CC=C1OC2=C(C=C(C=C2)Cl)O)Cl > C1=CC(=CC=C1OC2=C(C=C(C=C2)Cl)O)Cl $$$$ SDF file of DB04394 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide 19 20 0 0 0 0 999 V2000 0.4395 -2.3798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -2.1249 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 -1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -2.9095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 -0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 0.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 1.0136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 1.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 2.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 2.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 1.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 1.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 -0.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 0.6705 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7463 0.4990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4900 1.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 8 15 4 0 0 0 0 15 16 4 0 0 0 0 5 16 4 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M CHG 2 17 1 18 -1 M END > DB04394 > 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide > C10H11N3O5S > 285.2764 > 285.0419 > 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide > InChI=1/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)/f/h11H2 > C1CC(=O)N(C1)C2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-] > C1CC(=O)N(C1)C2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-] $$$$ SDF file of DB04395 Phosphoaminophosphonic Acid-Adenylate Ester 31 33 0 0 0 0 999 V2000 0.4239 -4.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -3.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -3.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -1.7898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -1.9474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -2.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -3.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -1.1628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8452 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 0.1721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0752 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 1.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 1.9129 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.7979 2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 1.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 2.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 2.8690 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8771 3.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 3.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 2.4275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 2.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 1.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 1.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.0828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7822 0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.9078 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7822 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB04395 > Phosphoaminophosphonic Acid-Adenylate Ester > C10H17N6O12P3 > 506.1963 > 506.0117 > [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid > InChI=1/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1/f/h15,19-20,22,24H,11H2 > C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O > C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O $$$$ SDF file of DB04396 Thiodigalactoside 23 24 0 0 0 0 999 V2000 -0.7145 -1.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6815 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7145 -0.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.5560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.9685 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.5560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6815 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 -1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8579 -0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.5560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8579 0.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.9685 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4289 1.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.9685 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4289 1.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.5560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8579 0.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8579 -0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB04396 > Thiodigalactoside > C12H22O10S > 358.3621 > 358.0934 > (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-3,4,5-triol > InChI=1/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1 > C(C1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)O)O)O)O)O > C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O $$$$ SDF file of DB04397 Alpha-D-Glucose-1-Phosphate-6-Vanadate 20 20 0 0 0 0 999 V2000 -0.4287 -2.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -1.3200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2858 -0.9075 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0003 -1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.0825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0003 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 0.3300 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 1.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -0.3845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 0.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.0825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8576 0.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 1.1550 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -0.9075 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8576 -1.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 13 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > DB04397 > Alpha-D-Glucose-1-Phosphate-6-Vanadate > HO3V > 99.9476 > 99.9365 > hydroxy-dioxovanadium > InChI=1/H2O.2O.V/h1H2;;;/q;;;+1/p-1/fHO.2O.V/h1h;;;/q-1;;;m/rHO3V/c1-4(2)3/h1H > O[V](=O)=O > O[V](=O)=O $$$$ SDF file of DB04398 Lactic Acid 6 5 0 0 0 0 999 V2000 0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 M END > DB04398 > Lactic Acid > C3H6O3 > 90.0779 > 90.0317 > 2-hydroxypropanoic acid > InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/f/h5H > CC(C(=O)O)O > CC(C(=O)O)O $$$$ SDF file of DB04399 Cacodylate Ion 5 4 0 0 0 0 999 V2000 0.5834 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.5834 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5834 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 M CHG 1 4 -1 M END > DB04399 > Cacodylate Ion > C2H6AsO2- > 136.9894 > 136.9584 > dimethylarsinate > InChI=1/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1/fC2H6AsO2/q-1 > C[As](=O)(C)[O-] > C[As](=O)(C)[O-] $$$$ SDF file of DB04400 7,8-dihydrobiopterin 17 18 0 0 0 0 999 V2000 0.9246 1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 1.1890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3536 1.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 0.3640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3536 -0.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 0.3640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -0.0485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 1.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > DB04400 > 7,8-dihydrobiopterin > C9H13N5O3 > 239.2312 > 239.1018 > 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one > InChI=1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1/f/h11,13H,10H2 > CC(C(C1=NC2=C(NC1)NC(=NC2=O)N)O)O > C[C@@H]([C@@H](C1=NC2=C(NC1)NC(=NC2=O)N)O)O $$$$ SDF file of DB04401 [Formylmethyl]Trimethyl-Ammonium, N,N,N-Trimethylammonium Acetaldehyde 7 6 0 0 0 0 999 V2000 -1.3075 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 0.0849 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7048 0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -0.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M CHG 1 2 1 M END > DB04401 > [Formylmethyl]Trimethyl-Ammonium, N,N,N-Trimethylammonium Acetaldehyde > C5H12NO+ > 102.1549 > 102.0919 > trimethyl-(2-oxoethyl)azanium > InChI=1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 > C[N+](C)(C)CC=O > C[N+](C)(C)CC=O $$$$ SDF file of DB04402 2-Propanol, Isopropanol 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > DB04402 > 2-Propanol, Isopropanol > C3H8O > 60.095 > 60.0575 > propan-2-ol > InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3 > CC(C)O > CC(C)O $$$$ SDF file of DB04403 Colamine Phosphoric Acid 8 7 0 0 0 0 999 V2000 2.0346 0.2868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3722 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -0.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -0.0410 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 -0.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 0.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 0.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 M END > DB04403 > Colamine Phosphoric Acid > C2H8NO4P > 141.063 > 141.0191 > 2-aminoethyl dihydrogen phosphate > InChI=1/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H > C(COP(=O)(O)O)N > C(COP(=O)(O)O)N $$$$ SDF file of DB04404 Allosamizoline 15 16 0 0 0 0 999 V2000 2.4345 -0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 0.1082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 0.7757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 0.5207 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8572 0.7757 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1121 1.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 0.1082 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1671 0.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 -0.5592 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1121 -1.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 -1.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 -0.3043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7121 -0.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 M END > DB04404 > Allosamizoline > C9H16N2O4 > 216.2343 > 216.111 > (3aR,4R,5R,6R,6aS)-2-dimethylamino-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol > InChI=1/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1 > CN(C)C1=NC2C(C(C(C2O1)CO)O)O > CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O $$$$ SDF file of DB04405 2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid 35 38 0 0 0 0 999 V2000 4.9774 -5.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 -4.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -4.3889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 -3.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 -2.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -2.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 -2.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -3.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 -1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 -1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 1.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 1.3269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2101 1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 2.0413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 2.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6776 3.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 2.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4316 2.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1461 2.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1461 1.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4316 1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 1.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 1.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6776 0.5893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 2.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 2.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 7 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 30 31 1 0 0 0 0 22 31 1 0 0 0 0 31 32 2 0 0 0 0 19 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 M END > DB04405 > 2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid > C28H25NO6 > 471.5012 > 471.1682 > (2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxobutanoic acid > InChI=1/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m0/s1/f/h33H > CCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CC(CCN3C(=O)C4=CC=CC=C4C3=O)C(=O)O > CCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C[C@H](CCN3C(=O)C4=CC=CC=C4C3=O)C(=O)O $$$$ SDF file of DB04406 3-(Phosphonomethyl)Pyridine-2-Carboxylic Acid 14 14 0 0 0 0 999 V2000 0.0510 -1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 0.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 0.1473 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 -0.5671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 0.8618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > DB04406 > 3-(Phosphonomethyl)Pyridine-2-Carboxylic Acid > C7H8NO5P > 217.1159 > 217.014 > 3-(phosphonomethyl)pyridine-2-carboxylic acid > InChI=1/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)/f/h9,11-12H > C1=CC(=C(N=C1)C(=O)O)CP(=O)(O)O > C1=CC(=C(N=C1)C(=O)O)CP(=O)(O)O $$$$ SDF file of DB04407 4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol 22 24 0 0 0 0 999 V2000 -1.5140 -3.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 -3.1872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8111 -2.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 -2.1477 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 -1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8111 -1.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 -0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 -1.7352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 -0.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 -1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -0.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 0.1321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 1.2881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 1.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 2.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8057 3.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 2.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 -0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 3 8 4 0 0 0 0 5 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 13 22 4 0 0 0 0 9 22 4 0 0 0 0 M END > DB04407 > 4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol > C15H15N5OS > 313.3775 > 313.0997 > 4-[[4-(4-methyl-2-methylamino-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenol > InChI=1/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)/f/h16,19H > CC1=C(SC(=N1)NC)C2=NC(=NC=C2)NC3=CC=C(C=C3)O > CC1=C(SC(=N1)NC)C2=NC(=NC=C2)NC3=CC=C(C=C3)O $$$$ SDF file of DB04408 Ncs-Chromophore 48 54 0 0 0 0 999 V2000 0.2555 -1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -1.9088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 -2.6499 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5835 -3.3660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4446 -3.4103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 -4.0121 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4977 -4.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -3.8835 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2838 -4.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -3.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5857 -2.4711 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8549 -1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 -0.8085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3641 0.0134 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1470 0.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -0.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 1.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 2.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 3.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 3.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 3.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 3.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 4.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 2.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 2.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 -0.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 0.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 -0.4219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7874 -0.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 -1.2785 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5281 -1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 -0.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1166 0.5191 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3982 0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5354 1.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 2.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7143 1.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 4 0 0 0 0 30 31 4 0 0 0 0 18 31 4 0 0 0 0 23 31 4 0 0 0 0 14 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 3 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 3 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 13 42 1 0 0 0 0 33 42 1 0 0 0 0 36 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 43 48 1 0 0 0 0 M END > DB04408 > Ncs-Chromophore > C35H33NO12 > 659.636 > 659.2003 > 11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0^{4,6}]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate > InChI=1/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1 > CC1C(C(C(C(O1)OC2C(C=C3C2=CC#CC4C(O4)(C#C3)C5COC(=O)O5)OC(=O)C6=C(C=CC7=C(C=C(C=C76)OC)C)O)NC)O)O > C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]\2[C@@H](C=C3/C2=C\C#C[C@@H]4[C@@](O4)(C#C3)[C@H]5COC(=O)O5)OC(=O)C6=C(C=CC7=C(C=C(C=C76)OC)C)O)NC)O)O $$$$ SDF file of DB04409 Naphthalene Trisulfonate 22 23 0 0 0 0 999 V2000 2.6858 -0.1105 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2733 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2404 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -1.5395 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4260 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 8 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 M CHG 3 1 -1 16 -1 20 -1 M END > DB04409 > Naphthalene Trisulfonate > C10H8O9S3 > 368.3601 > 367.933 > naphthalene-1,3,6-trisulfonic acid > InChI=1/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/f/h11,14,17H > C1=CC2=C(C=C(C=C2C=C1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O > C1=CC2=C(C=C(C=C2C=C1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O $$$$ SDF file of DB04410 3-Phenylpropylamine 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 M CHG 1 1 1 M END > DB04410 > 3-Phenylpropylamine > C9H14N+ > 136.2142 > 136.1126 > 3-phenylpropylazanium > InChI=1/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2/p+1/fC9H14N/h10H/q+1 > C1=CC=C(C=C1)CCC[NH3+] > C1=CC=C(C=C1)CCC[NH3+] $$$$ SDF file of DB04411 Alpha-N-Dichloroacetyl-P-Aminophenylserinol 18 18 0 0 0 0 999 V2000 -0.6351 -3.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 0.0458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3496 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 0.4583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7939 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 1.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 2.9333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 2.9333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > DB04411 > Alpha-N-Dichloroacetyl-P-Aminophenylserinol > C11H14Cl2N2O3 > 293.1465 > 292.0381 > N-[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide > InChI=1/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/t8-,9-/m1/s1/f/h15H > C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)N > C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)N $$$$ SDF file of DB04412 1-(S-Glutathionyl)-2,4-Dinitrobenzene 32 32 0 0 0 0 999 V2000 3.5500 -2.3848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -1.5598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8356 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 -1.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -0.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 -1.5598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -1.1473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0223 -0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 0.0902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 2.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 1.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 0.9152 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1657 0.0902 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8802 1.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 3.3902 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4513 3.8027 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0223 3.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 -1.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 -2.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 -1.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 -1.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -0.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 -1.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 -0.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 -1.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 8 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M CHG 4 17 1 18 -1 20 1 21 -1 M END > DB04412 > 1-(S-Glutathionyl)-2,4-Dinitrobenzene > C16H19N5O10S > 473.4146 > 473.0853 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1/f/h18-19,23,26H > C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N > C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N $$$$ SDF file of DB04414 Heptamolybdate 31 42 0 0 0 0 999 V2000 -0.8024 2.1508 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 -0.3970 1.3859 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 2.1904 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 -1.2320 1.2915 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 -1.1803 0.4108 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 0.2030 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 -1.8883 0.9359 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 -1.5810 -0.4091 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 -0.7871 -0.8559 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 -1.6828 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 -1.5995 -1.1468 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 -0.3184 -1.5664 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 0.6737 -1.0901 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 -1.7622 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 1.5084 -0.6868 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 0.1832 -1.4612 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 0.8323 -0.6228 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -1.1772 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 0.7246 -1.6691 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 1.4251 0.1062 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 0.6894 0.7538 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 1.3936 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 1.6205 0.7624 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 0.4397 1.5754 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 0.5005 0.1921 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 -0.0862 0.0789 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 1.0085 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 0.7989 -0.1631 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 -0.7287 -0.1300 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 -0.3970 0.6425 0.0000 O 0 6 3 0 0 0 0 0 0 0 0 0 -0.0572 -0.6582 0.0000 O 0 6 3 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 2 24 1 0 0 0 0 21 25 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 26 28 1 0 0 0 0 13 28 1 0 0 0 0 26 29 1 0 0 0 0 5 29 1 0 0 0 0 9 29 1 0 0 0 0 26 30 1 0 0 0 0 2 30 1 0 0 0 0 5 30 1 0 0 0 0 21 30 1 0 0 0 0 26 31 1 0 0 0 0 9 31 1 0 0 0 0 13 31 1 0 0 0 0 17 31 1 0 0 0 0 M CHG 8 1 -2 2 6 3 -2 4 -2 5 6 6 -2 7 -2 8 -2 M CHG 8 9 6 10 -2 11 -2 12 -2 13 6 14 -2 15 -2 16 -2 M CHG 8 17 6 18 -2 19 -2 20 -2 21 6 22 -2 23 -2 24 -2 M CHG 7 25 -2 26 6 27 -2 28 -2 29 -2 30 -2 31 -2 M END > DB04414 > Heptamolybdate > Mo7O24-48 > 1055.5656 > 1069.2158 > molybdenum; oxygen(-2) anion > InChI=1/7Mo.24O/q;;;;;;;24*-2 > [O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo] > [O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo] $$$$ SDF file of DB04415 3-Amino-1-Chloro-4-Phenyl-Butanol-2-Yl 13 13 0 0 0 0 999 V2000 0.9893 -0.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -0.6029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4397 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -1.4279 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4397 -1.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -2.6654 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB04415 > 3-Amino-1-Chloro-4-Phenyl-Butanol-2-Yl > C10H14ClNO > 199.6773 > 199.0764 > (2R,3S)-3-amino-1-chloro-4-phenylbutan-2-ol > InChI=1/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2/t9-,10-/m0/s1 > C1=CC=C(C=C1)CC(C(CCl)O)N > C1=CC=C(C=C1)C[C@@H]([C@H](CCl)O)N $$$$ SDF file of DB04416 R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid 28 29 0 0 0 0 999 V2000 -2.9089 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -2.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6634 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 15 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 4 0 0 0 0 24 25 4 0 0 0 0 18 25 4 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END > DB04416 > R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid > C20H21NO6S > 403.4488 > 403.109 > (2R)-6-methoxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]hex-4-ynoic acid > InChI=1/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/t19-/m1/s1/f/h22H > COCC#CCC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)OC > COCC#CC[C@H](C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)OC $$$$ SDF file of DB04417 P-Nitrophenol 10 10 0 0 0 0 999 V2000 -0.0000 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M CHG 2 8 1 9 -1 M END > DB04417 > P-Nitrophenol > C6H5NO3 > 139.1088 > 139.0269 > 4-nitrophenol > InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H > C1=CC(=CC=C1[N+](=O)[O-])O > C1=CC(=CC=C1[N+](=O)[O-])O $$$$ SDF file of DB04418 Adenylosuccinic Acid 49 51 0 1 0 0 0 0 0999 V2000 11.6102 3.7446 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.0755 1.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5376 2.4846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 4.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8001 3.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1966 2.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 4.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 4.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8133 0.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8133 -0.8872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5376 2.4828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1267 3.2908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1239 1.6728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0773 2.9802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8873 3.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3969 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2570 3.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5659 3.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5616 1.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6292 2.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2349 4.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4421 3.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 3.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2350 4.7025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0169 -0.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9434 2.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9862 4.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.7025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 18 3 1 6 0 0 0 3 38 1 0 0 0 0 19 4 1 6 0 0 0 4 39 1 0 0 0 0 5 22 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 9 30 1 0 0 0 0 9 48 1 0 0 0 0 10 30 2 0 0 0 0 11 31 1 0 0 0 0 11 49 1 0 0 0 0 12 31 2 0 0 0 0 20 13 1 1 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 24 2 0 0 0 0 14 25 1 0 0 0 0 15 23 2 0 0 0 0 15 28 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 41 1 0 0 0 0 17 26 1 0 0 0 0 17 28 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 1 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 31 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > DB04418 > Adenylosuccinic Acid > C14H18N5O11P > 463.2934 > 463.074 > 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid > InChI=1/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5u,6-,9-,10-,13-/m1/s1/f/h18,20,24,26-27H > C1=NC2=C(C(=N1)NC(CC(=O)O)C(=O)O)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O > C1=NC2=C(C(=N1)NC(CC(=O)O)C(=O)O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB04419 Norleucine 9 8 0 0 0 0 999 V2000 2.3816 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4763 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > DB04419 > Norleucine > C6H13NO2 > 131.1729 > 131.0946 > (2S)-2-aminohexanoic acid > InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H > CCCCC(C(=O)O)N > CCCC[C@@H](C(=O)O)N $$$$ SDF file of DB04421 Nicotinamide Adenine Dinucleotide 3-Pentanone Adduct 50 54 0 0 0 0 999 V2000 4.1636 3.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 3.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 2.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 2.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 1.6086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4011 1.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.5348 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1636 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8136 0.8941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8136 -0.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 -1.2493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1057 -1.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 -2.1425 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1805 -2.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -1.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 -2.3287 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.0949 -3.0823 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5762 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -2.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 -2.1793 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.1467 -2.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 -1.5119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 -1.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 -0.3890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9104 0.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 0.6910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.1800 0.0235 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.0050 0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 -0.6439 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9500 -1.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 1.4756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 2.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 2.8105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7346 2.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 3.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1635 2.5555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1635 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 1.3180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7346 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 -2.5550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7348 -3.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 -2.0029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0687 -2.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 32 37 1 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 1 0 0 0 0 41 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 45 46 4 0 0 0 0 37 46 4 0 0 0 0 40 46 4 0 0 0 0 18 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 16 49 1 0 0 0 0 49 50 1 0 0 0 0 M CHG 2 10 1 22 -1 M END > DB04421 > Nicotinamide Adenine Dinucleotide 3-Pentanone Adduct > C26H37N7O15P2 > 749.5574 > 749.1823 > [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate; pentan-3-one > InChI=1/C21H27N7O14P2.C5H10O/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33;1-3-5(6)4-2/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37);3-4H2,1-2H3/t10-,11-,13-,14-,15-,16-,20-,21-;/m1./s1/f/h36H,22-23H2; > CCC(=O)CC.C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N > CCC(=O)CC.C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N $$$$ SDF file of DB04422 2-Amino-4-Mercapto-Butyric Acid 8 7 0 0 0 0 999 V2000 -0.2957 1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 0.1844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5560 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 0.0205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -1.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > DB04422 > 2-Amino-4-Mercapto-Butyric Acid > C4H9NO2S > 135.1848 > 135.0354 > (2S)-2-amino-4-sulfanylbutanoic acid > InChI=1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1/f/h6H > C(CS)C(C(=O)O)N > C(CS)[C@@H](C(=O)O)N $$$$ SDF file of DB04423 Coproporphyrin I Containing Co(Iii) 49 56 0 0 0 0 999 V2000 2.6966 0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 2.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 2.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 3.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 3.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 4.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 1.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 1.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 0.4480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9764 -0.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5516 -1.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 -1.0153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -1.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -2.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 0.4003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 -0.2559 0.0000 Co 0 0 3 0 0 0 0 0 0 0 0 0 1.7133 -0.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 -2.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 -1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 1.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 2.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 -2.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 -3.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 -3.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -4.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 -1.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 -2.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 1.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 1.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 2.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3761 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 0.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4709 1.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7104 0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 3 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 2 23 4 0 0 0 0 23 24 4 0 0 0 0 9 24 4 0 0 0 0 24 25 1 0 0 0 0 12 25 1 0 0 0 0 16 25 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 17 34 4 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 34 40 4 0 0 0 0 15 40 4 0 0 0 0 40 41 1 0 0 0 0 13 42 1 0 0 0 0 42 43 2 0 0 0 0 11 43 1 0 0 0 0 43 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 M END > DB04423 > Coproporphyrin I Containing Co(Iii) > C36H36CoN4O8-4 > 711.6262 > 711.1865 > 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-2,22,23,25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3,5,7,9,11,13,15,17,19,21(24)-decaen-4-yl]propanoic acid > InChI=1/C36H36N4O8.Co/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q-4;/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-;/f/h41,43,45,47H; > CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=C(C(=C([N-]5)C=C1[N-]2)CCC(=O)O)C)[N-]4)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O.[Co] > CC/1=C(/C/2=C/C3=C(C(=C([N-]3)\C=C/4\C(=C(/C(=C/C5=C(C(=C([N-]5)\C=C1/[N-]2)CCC(=O)O)C)/[N-]4)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O.[Co] $$$$ SDF file of DB04424 RPR128515 34 36 0 0 0 0 999 V2000 0.1471 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 2.1717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 0.9342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 0.9342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9963 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 2.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 3.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 3.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 3.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 3.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 3.4092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 4.6467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 0.1092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9963 -0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 -0.3033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 -1.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -1.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -1.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -2.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -2.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 -2.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 -1.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -1.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -2.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -3.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -4.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -3.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -2.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -2.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 -2.7783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -2.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 24 27 1 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 4 0 0 0 0 27 34 4 0 0 0 0 M END > DB04424 > RPR128515 > C27H30N4O3 > 458.5521 > 458.2318 > methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]benzoyl]amino]-2-[(3-carbamimidoylphenyl)methyl]butanoate > InChI=1/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1/f/h29,31H,30H2/b29-25- > CC(C(CC1=CC=CC(=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC(=CC=C3)CN > C[C@H]([C@@H](CC1=CC=CC(=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC(=CC=C3)CN $$$$ SDF file of DB04425 7,8-Dihydroneopterin 18 19 0 0 0 0 999 V2000 2.7785 -0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 0.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -0.3208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2228 0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -1.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7939 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > DB04425 > 7,8-Dihydroneopterin > C9H13N5O4 > 255.2306 > 255.0968 > 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one > InChI=1/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1/f/h11,13H,10H2 > C1C(=NC2=C(N1)NC(=NC2=O)N)C(C(CO)O)O > C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O $$$$ SDF file of DB04426 Alpha-Methyl-N-Acetyl-D-Glucosamine 16 16 0 0 0 0 999 V2000 1.0717 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0717 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7862 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3572 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0717 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0717 -0.7219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB04426 > Alpha-Methyl-N-Acetyl-D-Glucosamine > C9H17NO6 > 235.2344 > 235.1056 > N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide > InChI=1/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m1/s1/f/h10H > CC(=O)NC1C(C(C(OC1OC)CO)O)O > CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O)O $$$$ SDF file of DB04427 3-[[N-[4-Methyl-Piperazinyl]Carbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonic Acid Benzyloxy-Amide 44 47 0 0 0 0 999 V2000 -2.0114 -5.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 -4.9712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -4.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 -3.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 -3.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 -3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7195 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -2.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 -2.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 -1.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 -1.1761 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1589 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 -1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 -0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 -1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4657 -2.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8582 -2.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1231 -2.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 -1.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 -0.0228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 0.4063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8470 0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 1.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 2.4762 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 2.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 2.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 3.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 3.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 4.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 4.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9903 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 4.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 5.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 6.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 5.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 39 44 4 0 0 0 0 M END > DB04427 > 3-[[N-[4-Methyl-Piperazinyl]Carbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonic Acid Benzyloxy-Amide > C33H43N5O5S > 621.79 > 621.2985 > 4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(3S)-1-phenyl-5-(phenylmethoxysulfamoyl)pentan-3-yl]amino]propan-2-yl]piperazine-1-carboxamide > InChI=1/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/t30-,31-/m0/s1/f/h34-35H > CN1CCN(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC3=CC=CC=C3)CCS(=O)(=O)NOCC4=CC=CC=C4 > CN1CCN(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC3=CC=CC=C3)CCS(=O)(=O)NOCC4=CC=CC=C4 $$$$ SDF file of DB04428 Tungstopterin Cofactor 52 57 0 0 0 0 999 V2000 3.6411 -2.1022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 -2.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -2.1022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 -2.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 -3.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 -3.7522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 -3.3397 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0687 -2.5147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7832 -2.1022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -2.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 -2.5147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0747 -2.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 -1.2772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7892 -0.8647 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.2017 -1.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 -0.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 -0.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 0.3728 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 0.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 0.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 1.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7892 1.6103 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.2017 2.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 0.8959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 2.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 2.0228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0687 1.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 2.0228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4976 1.6103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 2.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 2.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 3.2603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 2.8478 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0687 3.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 2.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 3.2603 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 4.0853 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 4.4978 0.0000 W 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 3.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 4.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6411 2.8478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6411 2.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 1.6103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 1.6103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 -3.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -3.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -4.5772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 -3.7522 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -3.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -4.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 -3.3397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 27 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 32 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 31 44 1 0 0 0 0 43 45 1 0 0 0 0 11 46 1 0 0 0 0 46 47 2 0 0 0 0 7 47 1 0 0 0 0 47 48 1 0 0 0 0 46 49 1 0 0 0 0 5 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 2 52 1 0 0 0 0 M END > DB04428 > Tungstopterin Cofactor > C20H27MgN10O14P2S4W-3 > 1029.8395 > 1028.9426 > magnesium; [(5aR,8R,9aR)-2-amino-4-oxo-6,7-bis-sulfanyl-1,5,5a,8,9a,10-hexahydropyrano[5,6-g]pteridin-8-yl]methyl hydrogen phosphate; [(5aR,8R,9aR)-2-amino-4-oxo-7-sulfanyl-6-sulfido-1,5,5a,8,9a,10-hexahydropyrano[5,6-g]pteridin-8-yl]methyl hydrogen phosphate; tungsten; dihydroxide > InChI=1/2C10H14N5O6PS2.Mg.2H2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2;/q;;+2;;;/p-5/t2*2-,3+,9-;;;;/m11..../s1/fC10H13N5O6PS2.C10H12N5O6PS2.Mg.2HO.W/h13-14,17H,11H2;24h,13-14,17H,11H2;;2*1h;/q-1;-2;m;2*-1; > C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)S)S)OP(=O)(O)[O-].C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)[S-])S)OP(=O)(O)[O-].[OH-].[OH-].[Mg+2].[W] > C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)N=C(N3)N)S)S)OP(=O)(O)[O-].C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)N=C(N3)N)[S-])S)OP(=O)(O)[O-].[OH-].[OH-].[Mg+2].[W] $$$$ SDF file of DB04429 4'-Hydroxyflavanone 18 20 0 0 0 0 999 V2000 3.0563 -1.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 -1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 -0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 0.0229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1985 0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 2.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9449 1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9449 -0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 M END > DB04429 > 4'-Hydroxyflavanone > C15H12O3 > 240.254 > 240.0786 > (2S)-2-(4-hydroxyphenyl)chroman-4-one > InChI=1/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1 > C1C(OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)O > C1[C@H](OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)O $$$$ SDF file of DB04430 3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5-Yl)-Acrylonitrile 23 25 0 0 0 0 999 V2000 -2.6431 1.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8362 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 2.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 1.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 0.6621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 -1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -1.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -1.7903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 -2.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 -2.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 -3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 -4.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 -3.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -3.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6269 0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 2.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 3.0993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 3.9243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 4.1793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 3.5118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 9 17 4 0 0 0 0 17 18 4 0 0 0 0 6 18 4 0 0 0 0 3 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 19 23 4 0 0 0 0 M END > DB04430 > 3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5-Yl)-Acrylonitrile > C16H13N7 > 303.3213 > 303.1232 > (Z)-3-[[4-(phenylamino)phenyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile > InChI=1/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-/f/h22H > C1=CC=C(C=C1)NC2=CC=C(C=C2)NC=C(C#N)C3=NNN=N3 > C1=CC=C(C=C1)NC2=CC=C(C=C2)N\C=C(\C#N)/C3=NNN=N3 $$$$ SDF file of DB04431 4-Epi-Vancosaminyl Derivative of Vancomycin 111121 0 0 0 0 999 V2000 -7.9353 -2.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1142 -2.2198 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.5277 -1.6507 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.8986 -0.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6640 -0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3432 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0381 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7443 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6676 -1.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0522 -2.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1764 -2.6425 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8874 -3.4969 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.6351 -3.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 -4.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 -4.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -4.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4065 -4.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 -3.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 -3.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3557 -1.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 -1.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 -1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 -0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -0.3545 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 1.6903 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4565 1.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 0.9119 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8931 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7234 -0.0383 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5076 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -0.8832 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2285 0.6062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0507 0.5829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 1.3688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6755 1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 1.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 2.0874 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5826 2.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 3.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 2.1196 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5221 1.3212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 1.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7172 -0.7208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4236 -0.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 -0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 0.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8976 -0.3652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6375 0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 1.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8294 2.6259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4886 -1.0304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9813 -1.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6889 -1.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 3.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 4.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6915 4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 3.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 3.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 2.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 2.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3381 2.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0798 2.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 1.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 1.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 0.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 1.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 0.7330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8363 0.7168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 1.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 0.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 0.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7972 -0.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 0.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -2.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 -2.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 -1.9339 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9158 -2.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 -2.4140 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5637 -2.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7942 -3.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 -1.6485 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1997 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 -1.0272 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1151 -0.4103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 -1.0461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8690 0.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9574 1.3331 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5848 1.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 2.6541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8088 3.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4276 2.5376 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8394 3.0346 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4540 3.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 2.6176 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3523 2.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 1.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 -3.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 -3.0894 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 -3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 34 43 1 0 0 0 0 32 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 21 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 56 61 1 0 0 0 0 61 62 1 0 0 0 0 11 62 1 0 0 0 0 62 63 2 0 0 0 0 48 64 1 0 0 0 0 64 65 4 0 0 0 0 65 66 4 0 0 0 0 66 67 4 0 0 0 0 67 68 1 0 0 0 0 67 69 4 0 0 0 0 69 70 4 0 0 0 0 64 70 4 0 0 0 0 69 71 1 0 0 0 0 71 72 4 0 0 0 0 72 73 1 0 0 0 0 72 74 4 0 0 0 0 74 75 4 0 0 0 0 75 76 1 0 0 0 0 75 77 4 0 0 0 0 77 78 4 0 0 0 0 71 78 4 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 44 81 1 0 0 0 0 81 82 2 0 0 0 0 79 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 2 0 0 0 0 23 86 4 0 0 0 0 19 86 4 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 90 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 1 0 0 0 0 95 96 1 0 0 0 0 95 97 1 0 0 0 0 88 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 101103 1 0 0 0 0 101104 1 0 0 0 0 104105 1 0 0 0 0 104106 1 0 0 0 0 106107 1 0 0 0 0 106108 1 0 0 0 0 99108 1 0 0 0 0 17109 4 0 0 0 0 109110 1 0 0 0 0 109111 4 0 0 0 0 14111 4 0 0 0 0 M CHG 3 2 1 38 1 103 1 M END > DB04431 > 4-Epi-Vancosaminyl Derivative of Vancomycin > C73H88Cl2N10O26 > 1592.4372 > 1590.5248 > 6-{[48-({3-[(4-azaniumyl-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-22-(carbamoylmethyl)-40-carboxy-5,15-dichloro-19-(1-formamido-N,3-dimethylbutan-1-aminium)-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-2-yl]oxy}-3-hydroxy-2,4-dimethyloxan-4-aminium > InChI=1/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1/f/h80-85,102H,76H2 > CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)OC1CC(C(C(O1)C)O)(C)N)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O > C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O $$$$ SDF file of DB04432 ZK-805623 29 31 0 0 0 0 999 V2000 -0.4435 -2.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 -1.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -1.7353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -0.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 -1.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 -0.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 -0.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 0.7397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 -0.0853 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1579 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 -0.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 1.9772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 3.2147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 -1.7353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 5 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 17 28 4 0 0 0 0 2 28 4 0 0 0 0 28 29 1 0 0 0 0 M CHG 1 16 1 M END > DB04432 > ZK-805623 > C20H18F2N5O2+ > 398.386 > 398.1429 > [amino-[3-[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-2-yl]oxyphenyl]methylidene]azanium > InChI=1/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+1/fC20H18F2N5O2/h23H,24-26H2/q+1/b23-17- > CC1=C(C(=NC(=C1F)OC2=CC=CC(=C2)C(=[NH2+])N)OC3=CC=CC(=C3)C(=N)N)F > CC1=C(C(=NC(=C1F)OC2=CC=CC(=C2)C(=[NH2+])N)OC3=CC=CC(=C3)C(=N)N)F $$$$ SDF file of DB04433 N''-{3-[(3s,8ar)-1,4-Dioxooctahydropyrrolo[1,2-a]Pyrazin-3-Yl]Propyl}Guanidine 18 19 0 0 0 0 999 V2000 3.2538 -1.3521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 -0.1146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -0.1146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3959 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 -0.1146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3186 0.7104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0331 1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0331 1.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 0.7104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5322 0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 -0.1146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0331 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0331 -1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > DB04433 > N''-{3-[(3s,8ar)-1,4-Dioxooctahydropyrrolo[1,2-a]Pyrazin-3-Yl]Propyl}Guanidine > C11H19N5O2 > 253.3009 > 253.1539 > 2-[3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-d]pyrazin-3-yl]propyl]guanidine > InChI=1/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8-/m0/s1/f/h15H,12-13H2 > C1CC2C(=O)NC(C(=O)N2C1)CCCN=C(N)N > C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CCCN=C(N)N $$$$ SDF file of DB04434 Naphthyridine Inhibitor 22 25 0 0 0 0 999 V2000 3.0818 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 1.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 1.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 1.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 0.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3411 0.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 0.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 -0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 -0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 -1.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 -1.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7216 -1.2163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 -0.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 0.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 0.7113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 -0.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 -0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -0.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 -0.9387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 21 22 4 0 0 0 0 13 22 4 0 0 0 0 M END > DB04434 > Naphthyridine Inhibitor > C17H15N5 > 289.3345 > 289.1327 > 2-[3-(6-methylpyridin-2-yl)-2,5-dihydro-1H-pyrazol-4-yl]-1,5-naphthyridine > InChI=1/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,19,22H,10H2,1H3 > CC1=CC=CC(=N1)C2=C(CNN2)C3=NC4=C(C=C3)N=CC=C4 > CC1=CC=CC(=N1)C2=C(CNN2)C3=NC4=C(C=C3)N=CC=C4 $$$$ SDF file of DB04435 Tetraphenyl-Arsonium 25 28 0 0 0 0 999 V2000 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 As 0 3 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 7 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 7 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 M CHG 1 7 1 M END > DB04435 > Tetraphenyl-Arsonium > C24H20As+ > 383.3372 > 383.0781 > tetra(phenyl)arsanium > InChI=1/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 > C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 > C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 $$$$ SDF file of DB04436 3-Fluorotyrosine 24 24 0 1 0 0 0 0 0999 V2000 2.0000 -2.1550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 11 2 0 0 0 0 7 5 1 1 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 M END > DB04436 > 3-Fluorotyrosine > C9H10FNO3 > 199.179 > 199.0645 > (2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid > InChI=1/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1/f/h13H > C1=CC(=C(C=C1CC(C(=O)O)N)F)O > C1=CC(=C(C=C1C[C@@H](C(=O)O)N)F)O $$$$ SDF file of DB04437 Cysteine-Methylene-Carbamoyl-1,10-Phenanthroline 25 27 0 0 0 0 999 V2000 1.2003 3.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 2.9535 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9148 2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 1.7160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 0.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 -0.3465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 -0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 -0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 -0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 -1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -1.9965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 -1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -2.8215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 -3.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 -2.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 -1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 2.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 4.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 9 22 4 0 0 0 0 17 22 4 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END > DB04437 > Cysteine-Methylene-Carbamoyl-1,10-Phenanthroline > 2-amino-3-{[(1=10-phenantrolin-5-ylcarbamoyl)methyl]sulfanyl}propanoic acid $$$$ SDF file of DB04438 BVDU-MP 23 24 0 0 0 0 999 V2000 -0.9233 -2.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 -1.3186 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1162 -1.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 -0.2387 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6684 0.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 -0.6512 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9783 -0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 0.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 0.0633 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 -0.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 0.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 0.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7837 0.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -0.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9585 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0447 -0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 -1.0960 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 1.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 1.5516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 1.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > DB04438 > BVDU-MP > [(5-{5-[(E)-2-bromoethenyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}-3-hydroxyoxolan-2-yl)methoxy]phosphonic acid $$$$ SDF file of DB04439 Modified Acarbose Pentasaccharide 54 58 0 0 0 0 999 V2000 -1.9658 0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 1.6673 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2513 2.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 2.9048 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5369 3.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 2.9048 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1776 2.0798 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5369 1.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8921 1.6673 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8921 0.8423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 2.0798 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3210 1.6673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 0.8423 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6065 0.4298 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1940 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 -0.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 -0.8077 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3210 -1.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 -2.0452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8921 -1.6327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8921 -0.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 -2.0452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5369 -1.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 -2.8702 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8921 -3.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 -2.8702 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3210 -3.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 -4.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -3.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 -2.8702 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2513 -2.0452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4263 -2.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 -1.6327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9658 -0.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 -2.0452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3948 -1.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 -2.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 -3.2827 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9658 -4.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 -4.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 -0.3952 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7499 -0.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 0.4298 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7499 0.8423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 2.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8921 3.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8921 4.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 4.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 3.3173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9658 4.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 2.9048 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3948 3.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 2.0798 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3948 1.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 30 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 17 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 13 43 1 0 0 0 0 43 44 1 0 0 0 0 11 45 1 0 0 0 0 45 46 2 0 0 0 0 6 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 4 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 2 53 1 0 0 0 0 53 54 1 0 0 0 0 M END > DB04439 > Modified Acarbose Pentasaccharide > C31H53NO22 > 791.746 > 791.3059 > (2R,3R,4S,5S,6R)-2-[[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)-1-cyclohex-2-enyl]oxy]-6-methyloxane-3,4,5-triol > InChI=1/C31H53NO22/c1-7-13(32-10-3-9(4-33)25(18(40)15(10)37)52-30-23(45)17(39)14(36)8(2)49-30)16(38)22(44)29(48-7)53-27-12(6-35)51-31(24(46)20(27)42)54-26-11(5-34)50-28(47)21(43)19(26)41/h3,7-8,10-47H,4-6H2,1-2H3/t7-,8-,10+,11-,12-,13-,14-,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1 > CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)C)O)O)O)CO > C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)CO $$$$ SDF file of DB04440 Purine Riboside 18 20 0 0 0 0 999 V2000 2.6294 -1.4599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -1.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -1.3105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2083 -0.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 -0.2306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0612 -0.8980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8862 -0.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 -1.5654 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1688 -2.3501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 0.5541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 1.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 1.8889 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6158 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 2.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 1.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 0.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 10 18 4 0 0 0 0 13 18 4 0 0 0 0 M CHG 1 12 1 M END > DB04440 > Purine Riboside > C10H12N4O4 > 252.2267 > 252.0859 > (2R,3S,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol > InChI=1/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1 > C1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O > C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O $$$$ SDF file of DB04441 2-Fluoroadenosine 20 22 0 0 0 0 999 V2000 1.1006 -2.7163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 -1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -1.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 -0.2413 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 -0.2413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -0.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -1.7337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 -1.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 0.3858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1686 1.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 1.7206 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3985 2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 2.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4381 1.4657 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1055 1.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4381 0.6407 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1055 0.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 7 11 4 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > DB04441 > 2-Fluoroadenosine > C10H12FN5O4 > 285.2318 > 285.0873 > (2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol > InChI=1/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1/f/h12H2 > C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F > C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)F $$$$ SDF file of DB04442 2-(2-Oxo-1,2-Dihydro-Pyridin-3-Yl)-1h-Benzoimidazole-5-Carboxamidine 19 21 0 0 0 0 999 V2000 2.7234 -1.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -0.1853 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0089 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 0.8946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 -0.4403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -0.4873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 -1.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 M CHG 1 3 1 M END > DB04442 > 2-(2-Oxo-1,2-Dihydro-Pyridin-3-Yl)-1h-Benzoimidazole-5-Carboxamidine > C13H11N5O > 253.2593 > 253.0964 > (2E)-2-(2-oxopyridin-3-ylidene)-1,3-dihydrobenzimidazole-5-carboximidamide > InChI=1/C13H11N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6,17-18H,(H3,14,15)/b12-8+/f/h14H,15H2/b12-8+,14-11- > C1=CC(=C2NC3=C(N2)C=C(C=C3)C(=N)N)C(=O)N=C1 > C1=C/C(=C\2/NC3=C(N2)C=C(C=C3)C(=N)N)/C(=O)N=C1 $$$$ SDF file of DB04443 Free Cysteine 7 6 0 0 0 0 999 V2000 0.1021 1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.1768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB04443 > Free Cysteine > C3H7NO2S > 121.1582 > 121.0197 > (2R)-2-amino-3-sulfanylpropanoic acid > InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H > C(C(C(=O)O)N)S > C([C@@H](C(=O)O)N)S $$$$ SDF file of DB04444 Tetrafluoroaluminate Ion 5 4 0 0 0 0 999 V2000 0.5834 -0.5834 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.5834 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.5834 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 0.5834 0.0000 F 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M CHG 1 5 -1 M END > DB04444 > Tetrafluoroaluminate Ion > (trifluoro-$l^{4}-alumanyl)-$l^{2}-fluoranide $$$$ SDF file of DB04445 Mercury Diiodide 3 2 0 0 0 0 999 V2000 0.7145 0.1375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2750 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > DB04445 > Mercury Diiodide > HgI2 > 454.3989 > 455.7796 > diiodomercury > InChI=1/Hg.2HI/h;2*1H/q+2;;/p-2/fHg.2I/h;2*1h/qm;2*-1 > I[Hg]I > I[Hg]I $$$$ SDF file of DB04446 Benzo[B]Thiophene-2-Carboxamidine 12 13 0 0 0 0 999 V2000 2.0353 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 0.7145 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7978 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 0.6674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 M CHG 1 3 1 M END > DB04446 > Benzo[B]Thiophene-2-Carboxamidine > C9H8N2S > 176.2382 > 176.0408 > 1-benzothiophene-2-carboximidamide > InChI=1/C9H8N2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H3,10,11)/f/h10H,11H2/b10-9- > C1=CC=C2C(=C1)C=C(S2)C(=N)N > C1=CC=C2C(=C1)C=C(S2)C(=N)N $$$$ SDF file of DB04447 1,4-Dithiothreitol 8 7 0 0 0 0 999 V2000 -0.4732 -0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4732 0.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > DB04447 > 1,4-Dithiothreitol > C4H10O2S2 > 154.251 > 154.0122 > (2S,3S)-1,4-bis-sulfanylbutane-2,3-diol > InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1 > C(C(C(CS)O)O)S > C([C@H]([C@@H](CS)O)O)S $$$$ SDF file of DB04448 2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene 10 10 0 0 0 0 999 V2000 0.7859 -1.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.9388 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -0.5362 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 3 9 4 0 0 0 0 9 10 1 0 0 0 0 M END > DB04448 > 2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene > C7H6F2O > 144.1187 > 144.0387 > (2,4-difluorophenyl)methanol > InChI=1/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2 > C1=CC(=C(C=C1F)F)CO > C1=CC(=C(C=C1F)F)CO $$$$ SDF file of DB04449 5-(3,3-Dihydroxypropeny)-3-Methoxy-Benzene-1,2-Diol 15 15 0 0 0 0 999 V2000 -0.0000 -2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.7975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 5 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 12 14 4 0 0 0 0 3 14 4 0 0 0 0 14 15 1 0 0 0 0 M END > DB04449 > 5-(3,3-Dihydroxypropeny)-3-Methoxy-Benzene-1,2-Diol > C10H12O5 > 212.1993 > 212.0685 > 5-[(E)-3,3-dihydroxyprop-1-enyl]-3-methoxybenzene-1,2-diol > InChI=1/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+ > COC1=CC(=CC(=C1O)O)C=CC(O)O > COC1=CC(=CC(=C1O)O)\C=C\C(O)O $$$$ SDF file of DB04450 Heptyl 1-Thiohexopyranoside 19 19 0 0 0 0 999 V2000 2.2186 -4.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -3.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -3.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -2.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -1.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 -0.2388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 0.5862 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0752 0.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 1.8237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7897 2.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 1.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 2.2362 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6393 3.0612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 1.8237 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0682 2.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 0.9987 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0682 0.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB04450 > Heptyl 1-Thiohexopyranoside > C13H26O5S > 294.4075 > 294.1501 > (2S,3R,4S,5S,6R)-2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1 > CCCCCCCSC1C(C(C(C(O1)CO)O)O)O > CCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB04451 4-Methylpiperazin-1-Yl Carbonyl Group 9 9 0 0 0 0 999 V2000 -0.0794 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > DB04451 > 4-Methylpiperazin-1-Yl Carbonyl Group > C6H12N2O > 128.1723 > 128.095 > 4-methylpiperazine-1-carbaldehyde > InChI=1/C6H12N2O/c1-7-2-4-8(6-9)5-3-7/h6H,2-5H2,1H3 > CN1CCN(CC1)C=O > CN1CCN(CC1)C=O $$$$ SDF file of DB04452 N,N'-Bis(4-Amino-2-Methylquinolin-6-Yl)Urea 28 31 0 0 0 0 999 V2000 3.8020 -3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -2.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 -1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 -0.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6586 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 -1.3701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 -0.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 -0.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -0.1326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 0.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 1.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 1.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 2.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 3.1674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 3.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 4.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 3.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 2.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 1.9299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 1.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 1.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 -2.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6586 -2.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 -3.0201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 4 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 16 23 4 0 0 0 0 23 24 4 0 0 0 0 13 24 4 0 0 0 0 8 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 6 27 4 0 0 0 0 27 28 4 0 0 0 0 2 28 4 0 0 0 0 M END > DB04452 > N,N'-Bis(4-Amino-2-Methylquinolin-6-Yl)Urea > C21H20N6O > 372.4231 > 372.1699 > 1,3-bis(4-amino-2-methylquinolin-6-yl)urea > InChI=1/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)/f/h26-27H,22-23H2 > CC1=NC2=C(C=C(C=C2)NC(=O)NC3=CC4=C(C=C3)N=C(C=C4N)C)C(=C1)N > CC1=NC2=C(C=C(C=C2)NC(=O)NC3=CC4=C(C=C3)N=C(C=C4N)C)C(=C1)N $$$$ SDF file of DB04453 4-O-(4,6-Dideoxy-4-{[4-[(4-O-Hexopyranosylhexopyranosyl)Oxy]-5,6-Dihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}Hexopyranosyl)Hexopyranose 55 59 0 0 0 0 999 V2000 1.4160 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -2.4375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1304 -2.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1304 -1.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8449 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 -1.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5594 -2.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8449 -2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 -2.4375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2738 -3.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9883 -2.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7028 -2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9883 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 -0.7875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2738 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9883 0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -0.7875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4160 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 -1.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0130 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 -2.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0130 -2.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 -2.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7275 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -1.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8709 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 0.0375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1564 0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 1.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4419 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 1.6875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8709 2.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 2.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4419 2.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 2.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0130 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 1.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 3.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0130 4.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 4.1625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4419 4.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 3.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8709 4.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5853 1.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2998 1.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5853 0.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2998 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -2.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8709 -2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 -2.4375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4419 -3.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 37 46 1 0 0 0 0 46 47 1 0 0 0 0 35 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 30 50 1 0 0 0 0 50 51 1 0 0 0 0 28 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 23 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > DB04453 > 4-O-(4,6-Dideoxy-4-{[4-[(4-O-Hexopyranosylhexopyranosyl)Oxy]-5,6-Dihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}Hexopyranosyl)Hexopyranose > C31H53NO23 > 807.7454 > 807.3008 > (2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol > InChI=1/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7,9-48H,3-6H2,1H3/t7-,9+,10-,11-,12-,13-,14+,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1 > CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)NC3C=C(C(C(C3O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)CO > C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)N[C@H]3C=C([C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)CO $$$$ SDF file of DB04454 Alpha-Aminobutyric Acid 7 6 0 0 0 0 999 V2000 1.5310 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1021 1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB04454 > Alpha-Aminobutyric Acid > C4H9NO2 > 103.1198 > 103.0633 > (2S)-2-aminobutanoic acid > InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H > CCC(C(=O)O)N > CC[C@@H](C(=O)O)N $$$$ SDF file of DB04455 Trimethyl Glycine 8 7 0 0 0 0 999 V2000 -1.3872 0.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 0.2229 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7845 1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 -0.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 -0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5577 -0.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 0.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M CHG 1 2 1 M END > DB04455 > Trimethyl Glycine > C5H12NO2+ > 118.1543 > 118.0868 > carboxymethyl-trimethylazanium > InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1/fC5H12NO2/h7H/q+1 > C[N+](C)(C)CC(=O)O > C[N+](C)(C)CC(=O)O $$$$ SDF file of DB04456 Trihydroxyarsenite(Iii) 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > DB04456 > Trihydroxyarsenite(Iii) > AsH3O3 > 125.9436 > 125.9298 > arsorous acid > InChI=1/AsH3O3/c2-1(3)4/h2-4H > O[As](O)O > O[As](O)O $$$$ SDF file of DB04457 2'-Deoxyguanosine-5'-Monophosphate 37 39 0 1 0 0 0 0 0999 V2000 6.4504 3.3034 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 -0.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1552 0.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7577 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4020 3.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1430 4.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 2.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -1.9103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -3.5198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -0.9598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3452 0.3476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3435 -0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 0.6582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0873 1.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 -1.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2493 0.9601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4713 -1.2591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9602 -0.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 0.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 2.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5394 1.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 0.6808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5319 4.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 8 2 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 15 3 1 1 0 0 0 3 31 1 0 0 0 0 4 18 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 22 2 0 0 0 0 14 9 1 6 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 10 33 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 6 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 M END > DB04457 > 2'-Deoxyguanosine-5'-Monophosphate > C10H14N5O7P > 347.2212 > 347.0631 > [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h13,18-19H,11H2 > C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O > C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O $$$$ SDF file of DB04458 2,2-Dichloro-1-Methanesulfinyl-3-Methyl-Cyclopropanecarboxylic Acid [1-(4-Bromo-Phenyl)-Ethyl]-Amide 21 22 0 0 0 0 999 V2000 -0.8823 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -0.4454 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0888 -0.2016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 -0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5111 -1.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 -0.5184 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1966 -0.9309 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6091 -1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 -0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 0.6985 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8018 0.4547 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 -0.2746 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5111 0.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 0.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 0.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 1.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1202 1.7973 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 -0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 M END > DB04458 > 2,2-Dichloro-1-Methanesulfinyl-3-Methyl-Cyclopropanecarboxylic Acid [1-(4-Bromo-Phenyl)-Ethyl]-Amide > C14H16BrCl2NO2S > 413.158 > 410.946 > (1R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,2-dichloro-3-methyl-1-[(S)-methylsulfinyl]cyclopropane-1-carboxamide > InChI=1/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/t8-,9-,13-,21-/m1/s1/f/h18H > CC1C(C1(Cl)Cl)(C(=O)NC(C)C2=CC=C(C=C2)Br)S(=O)C > C[C@@H]1[C@](C1(Cl)Cl)(C(=O)N[C@H](C)C2=CC=C(C=C2)Br)[S@@](=O)C $$$$ SDF file of DB04459 3,4-Dichloroisocoumarin 13 14 0 0 0 0 999 V2000 1.8686 0.7615 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 1.5865 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -0.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 13 1 0 0 0 0 M END > DB04459 > 3,4-Dichloroisocoumarin > C9H8O > 132.1592 > 132.0575 > 2-ethenylbenzaldehyde > InChI=1/C9H8O/c1-2-8-5-3-4-6-9(8)7-10/h2-7H,1H2 > C=CC1=CC=CC=C1C=O > C=CC1=CC=CC=C1C=O $$$$ SDF file of DB04460 (C8-S)-Hydantocidin 5'-Phosphate 30 31 0 0 0 0 999 V2000 -2.7709 -4.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 -3.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -3.3888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 -4.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4541 -2.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6471 -2.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 -1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -1.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 -0.6919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 -0.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 0.3881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 0.6430 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1546 1.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 1.9779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9247 2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 2.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 3.7187 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 3.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 3.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 4.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 1.7229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7823 2.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 0.8979 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7823 0.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 -0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 -0.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 -1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7512 -1.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 -2.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 9 26 1 0 0 0 0 26 27 2 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END > DB04460 > (C8-S)-Hydantocidin 5'-Phosphate > C13H22N3O13P > 459.2998 > 459.089 > (2S)-5-[(2R,3S,4R,5S)-3,4-dihydroxy-7,9-dioxo-2-(phosphonooxymethyl)-1-oxa-6,8-diazaspiro[4.4]nonan-8-yl]-2-(hydroxy-(hydroxymethyl)amino)pentanoic acid > InChI=1/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7+,8+,9+,13-/m0/s1/f/h14,20,25-26H > C(CC(C(=O)O)N(CO)O)CN1C(=O)C2(C(C(C(O2)COP(=O)(O)O)O)O)NC1=O > C(C[C@@H](C(=O)O)N(CO)O)CN1C(=O)[C@@]2([C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC1=O $$$$ SDF file of DB04461 Coproporphyrin Iii 48 52 0 0 0 0 999 V2000 -2.4085 -1.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -1.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -1.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -2.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 -2.5669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 -1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 -1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 -0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 -0.3978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 1.9727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2793 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 0.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 -0.1698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 -0.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7446 0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1390 -0.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1366 1.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 2.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 2.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 1.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 1.0278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8949 2.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0252 0.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6853 1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 0.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 1.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5136 2.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 3.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 3.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 4.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 -2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 -3.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -3.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 -4.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 -4.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5638 -5.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -1.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -1.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 3 18 4 0 0 0 0 17 19 4 0 0 0 0 2 19 4 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 15 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 13 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 11 33 4 0 0 0 0 33 34 1 0 0 0 0 33 35 4 0 0 0 0 9 35 4 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 7 41 4 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 41 47 4 0 0 0 0 5 47 4 0 0 0 0 47 48 1 0 0 0 0 M END > DB04461 > Coproporphyrin Iii > C36H38N4O8 > 654.7089 > 654.269 > 3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid > InChI=1/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-/f/h41,43,45,47H > CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O > CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O $$$$ SDF file of DB04462 Tetrabromo-2-Benzotriazole 13 14 0 0 0 0 999 V2000 1.5924 -0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 1.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8206 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 -1.6500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 2 12 4 0 0 0 0 12 13 1 0 0 0 0 M END > DB04462 > Tetrabromo-2-Benzotriazole > C6HBr4N3 > 434.7082 > 430.6904 > 4,5,6,7-tetrabromo-2H-benzotriazole > InChI=1/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)/f/h13H > C1(=C(C2=NNN=C2C(=C1Br)Br)Br)Br > C1(=C(C2=NNN=C2C(=C1Br)Br)Br)Br $$$$ SDF file of DB04463 3-(4-Amino-1-Tert-Butyl-1h-Pyrazolo[3,4-D]Pyrimidin-3-Yl)Phenol 38 40 0 0 0 0 0 0 0999 V2000 7.2566 2.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 -2.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9395 -1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 -3.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 2.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 3.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 -1.9775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 -2.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 -3.1561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1321 -2.5348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5288 -1.7529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 -1.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 -3.7960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 -3.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7103 -3.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.9991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 1.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 3.4107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 3.7447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 3.2067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 13 2 0 0 0 0 4 8 2 0 0 0 0 4 18 1 0 0 0 0 5 15 1 0 0 0 0 5 18 2 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > DB04463 > 3-(4-Amino-1-Tert-Butyl-1h-Pyrazolo[3,4-D]Pyrimidin-3-Yl)Phenol > C15H17N5O > 283.3284 > 283.1433 > 3-(4-amino-1-tert-butylpyrazolo[5,4-d]pyrimidin-3-yl)phenol > InChI=1/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)/f/h16H2 > CC(C)(C)N1C2=C(C(=N1)C3=CC(=CC=C3)O)C(=NC=N2)N > CC(C)(C)N1C2=C(C(=N1)C3=CC(=CC=C3)O)C(=NC=N2)N $$$$ SDF file of DB04464 N-Formylmethionine 11 10 0 0 0 0 999 V2000 2.5041 0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 0.0850 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 -0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 -0.2268 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4664 0.5528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5466 1.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 -1.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5466 -0.6945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB04464 > N-Formylmethionine > C6H10NO3S- > 176.2135 > 176.0381 > (2S)-2-formamido-4-methylsulfanylbutanoate > InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1/fC6H10NO3S/h7H/q-1 > CSCCC(C(=O)[O-])NC=O > CSCC[C@@H](C(=O)[O-])NC=O $$$$ SDF file of DB04465 Lactose 23 24 0 0 0 0 999 V2000 -0.6523 -2.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -0.7891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6523 -0.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0621 0.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7766 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0621 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -0.7891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4911 -1.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9200 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 0.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4911 1.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 0.8609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3668 1.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7958 0.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 -0.3766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7958 -0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB04465 > Lactose > C12H22O11 > 342.2965 > 342.1162 > (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol > InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 > C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O > C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O $$$$ SDF file of DB04466 SR12813 33 33 0 0 0 0 999 V2000 0.6857 0.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5252 -0.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 -0.8801 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 -1.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -0.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4468 -0.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -0.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 -1.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 1.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 1.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 2.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 0.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 1.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 0.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 2.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7279 2.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 -2.0727 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 -2.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -2.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -1.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 -2.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -3.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 -4.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 11 17 4 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 9 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > DB04466 > SR12813 > C24H42O7P2 > 504.5336 > 504.2406 > 4-[2,2-bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butylphenol > InChI=1/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 > CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC > CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC $$$$ SDF file of DB04467 Pyridoxyl-Alanine-5-Phosphate 21 21 0 0 0 0 999 V2000 0.9186 -2.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -1.6893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2041 -0.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 0.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 2.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 2.0232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 0.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 0.3732 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 -0.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 1.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 -0.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -2.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -1.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 -2.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 5 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > DB04467 > Pyridoxyl-Alanine-5-Phosphate > C11H17N2O7P > 320.2356 > 320.0773 > 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acid > InChI=1/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/f/h15,17-18H > CC1=NC=C(C(=C1O)CNC(C)C(=O)O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CNC(C)C(=O)O)COP(=O)(O)O $$$$ SDF file of DB04469 1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester 20 21 0 0 0 0 999 V2000 -1.7348 -3.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 -2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 -2.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 -2.5961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -1.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 -1.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -0.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 0.1365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 -0.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -0.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 0.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 1.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 2.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6307 3.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 3.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 1.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 4 0 0 0 0 19 20 4 0 0 0 0 13 20 4 0 0 0 0 M END > DB04469 > 1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester > C15H18N2O3 > 274.315 > 274.1317 > ethyl 1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylate > InChI=1/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3 > CCOC(=O)C1=C(N(N=C1C)C2=CC=C(C=C2)OC)C > CCOC(=O)C1=C(N(N=C1C)C2=CC=C(C=C2)OC)C $$$$ SDF file of DB04470 CRA_10656 24 26 0 0 0 0 999 V2000 3.1241 -2.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 -1.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 -1.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1241 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 -0.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8866 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8866 1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 -0.8323 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1759 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 1.2641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8744 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8744 0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 -0.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 -0.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 -0.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 -1.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3034 0.1841 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 20 21 4 0 0 0 0 13 21 4 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 12 -1 24 1 M END > DB04470 > CRA_10656 > C18H21N4O2+ > 325.3849 > 325.1665 > 2-[5-(amino-azaniumylidenemethyl)-2H-benzimidazol-1-ium-2-yl]-6-(2-methylpropoxy)phenolate > InChI=1/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,18,23H,9H2,1-2H3,(H3,19,20)/p+1/fC18H21N4O2/h23h,21H,19-20H2/q+1 > CC(C)COC1=CC=CC(=C1[O-])C2[NH+]=C3C=CC(=CC3=N2)C(=[NH2+])N > CC(C)COC1=CC=CC(=C1[O-])C2[NH+]=C3C=CC(=CC3=N2)C(=[NH2+])N $$$$ SDF file of DB04471 2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol 32 36 0 0 0 0 999 V2000 2.5006 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.4438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0717 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 3.5062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 4.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 4 0 0 0 0 10 11 4 0 0 0 0 2 11 4 0 0 0 0 7 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 6 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 21 31 4 0 0 0 0 31 32 4 0 0 0 0 18 32 4 0 0 0 0 M END > DB04471 > 2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol > C28H32N2O2 > 428.5659 > 428.2464 > (1R)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol > InChI=1/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1 > C1CCN(CC1)CCOC2=CC=C(C=C2)C3C4=C(CCN3C5=CC=CC=C5)C=C(C=C4)O > C1CCN(CC1)CCOC2=CC=C(C=C2)[C@@H]3C4=C(CCN3C5=CC=CC=C5)C=C(C=C4)O $$$$ SDF file of DB04472 (R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol 15 15 0 0 0 0 999 V2000 -1.0003 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.9900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4287 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -2.6400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -3.0525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB04472 > (R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol > C8H9N4O3+ > 209.1821 > 209.0675 > [(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]imino-iminoazanium > InChI=1/C8H9N4O3/c9-11-10-5-8(13)6-1-3-7(4-2-6)12(14)15/h1-4,8-9,13H,5H2/q+1/t8-/m0/s1 > C1=CC(=CC=C1C(CN=[N+]=N)O)[N+](=O)[O-] > C1=CC(=CC=C1[C@H](CN=[N+]=N)O)[N+](=O)[O-] $$$$ SDF file of DB04473 Alpha-L-Fucose 11 11 0 0 0 0 999 V2000 0.1299 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8444 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5588 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1299 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2990 -0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > DB04473 > Alpha-L-Fucose > C6H12O5 > 164.1565 > 164.0685 > (2S,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol > InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1 > CC1C(C(C(C(O1)O)O)O)O > C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O $$$$ SDF file of DB04474 1-Anilino-8-Naphthalene Sulfonate 21 23 0 0 0 0 999 V2000 2.0498 -0.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -0.5107 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 -0.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -1.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 1.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 1.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 1.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.5107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 -0.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -2.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 13 21 4 0 0 0 0 5 21 4 0 0 0 0 9 21 4 0 0 0 0 M END > DB04474 > 1-Anilino-8-Naphthalene Sulfonate > C16H13NO3S > 299.3443 > 299.0616 > 8-(phenylamino)naphthalene-1-sulfonic acid > InChI=1/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)/f/h18H > C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O > C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O $$$$ SDF file of DB04476 Trencam-3,2-Hopo 11 11 0 0 0 0 999 V2000 -0.4547 -1.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 8 10 4 0 0 0 0 4 10 4 0 0 0 0 10 11 1 0 0 0 0 M END > DB04476 > Trencam-3,2-Hopo > C7H7NO3 > 153.1354 > 153.0426 > 2,3-dihydroxybenzamide > InChI=1/C7H7NO3/c8-7(11)4-2-1-3-5(9)6(4)10/h1-3,9-10H,(H2,8,11)/f/h8H2 > C1=CC(=C(C(=C1)O)O)C(=O)N > C1=CC(=C(C(=C1)O)O)C(=O)N $$$$ SDF file of DB04477 N-1,2,3,4-Tetrahydronaphth-1-Yl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine 41 46 0 0 0 0 999 V2000 -4.1344 -0.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 -0.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 -1.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 -1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 -3.2622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 -3.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -2.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 -0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 -1.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 -0.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -1.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -1.4277 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5206 -1.9151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5120 -2.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -1.4336 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9688 -1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 -2.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 -0.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1013 -0.6356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5067 -0.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 0.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 1.3258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 1.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1886 2.1021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 2.0452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0603 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 2.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 3.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 4.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 4.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 3.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 1.1850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -0.1231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 3 10 4 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 28 37 1 0 0 0 0 32 37 4 0 0 0 0 26 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 22 41 4 0 0 0 0 25 41 4 0 0 0 0 M END > DB04477 > N-1,2,3,4-Tetrahydronaphth-1-Yl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine > C29H32N6O6 > 560.601 > 560.2383 > N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide > InChI=1/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22-,23-,25-,29-/m1/s1/f/h33-34H > COC1=CC(=CC(=C1)C(=O)NC2C(C(OC2N3C=NC4=C3N=CN=C4NC5CCCC6=CC=CC=C56)CO)O)OC > COC1=CC(=CC(=C1)C(=O)N[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C3N=CN=C4N[C@@H]5CCCC6=CC=CC=C56)CO)O)OC $$$$ SDF file of DB04478 Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine 20 21 0 0 0 0 999 V2000 0.8574 -3.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -2.9287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -3.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -2.1037 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 -2.1038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 -2.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 -1.2788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 0.3713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 1.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 2.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 2.8463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 2.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 3.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 1.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 4 0 0 0 0 13 20 4 0 0 0 0 M END > DB04478 > Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine > C11H19N5O3S > 301.3653 > 301.1209 > 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide > InChI=1/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3 > CN(C)S(=O)(=O)N1CCN(CC1)C2=NC(=NC=C2)CO > CN(C)S(=O)(=O)N1CCN(CC1)C2=NC(=NC=C2)CO $$$$ SDF file of DB04479 4-Nitro-Inden-1-One 13 14 0 0 0 0 999 V2000 -0.1963 -1.7300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5182 -1.3175 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2326 -1.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 -0.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 1.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 0.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 -0.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 4 0 0 0 0 8 13 4 0 0 0 0 M CHG 2 1 -1 2 1 M END > DB04479 > 4-Nitro-Inden-1-One > C9H5NO3 > 175.1409 > 175.0269 > 4-nitroinden-1-one > InChI=1/C9H5NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H > C1=CC2=C(C=CC2=O)C(=C1)[N+](=O)[O-] > C1=CC2=C(C=CC2=O)C(=C1)[N+](=O)[O-] $$$$ SDF file of DB04480 3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole 22 25 0 0 0 0 999 V2000 2.3430 -0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 0.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 1.5154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 1.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 -0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -2.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 -2.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 -2.9580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 4 0 0 0 0 14 15 4 0 0 0 0 8 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 1 0 0 0 0 19 21 4 0 0 0 0 21 22 4 0 0 0 0 16 22 4 0 0 0 0 M END > DB04480 > 3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole > C18H16FN3 > 293.3381 > 293.1328 > 3-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole > InChI=1/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3 > CC1=CC=CC(=N1)C2=NN3CCCC3=C2C4=CC=C(C=C4)F > CC1=CC=CC(=N1)C2=NN3CCCC3=C2C4=CC=C(C=C4)F $$$$ SDF file of DB04481 Meso-Erythritol 18 17 0 1 0 0 0 0 0999 V2000 4.2690 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 1 0 0 0 1 15 1 0 0 0 0 6 2 1 6 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > DB04481 > Meso-Erythritol > C4H10O4 > 122.1198 > 122.0579 > (2S,3R)-butane-1,2,3,4-tetrol > InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ > C(C(C(CO)O)O)O > C([C@@H]([C@@H](CO)O)O)O $$$$ SDF file of DB04482 Cmp-2-Keto-3-Deoxy-Octulosonic Acid 36 38 0 0 0 0 999 V2000 -3.6028 -4.0073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 -3.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 -3.0512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 -2.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -1.6535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6449 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8999 -2.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -0.8688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7984 -0.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 0.2111 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1310 0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 0.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 0.8454 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.1948 1.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 0.1779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 1.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 0.9947 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7975 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 -0.1613 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6374 -0.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2186 0.3236 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9723 -0.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 1.1441 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3787 1.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 1.6290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7136 2.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5535 1.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 1.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5619 2.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4059 1.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 0.4660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8380 1.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 -0.2014 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8930 -0.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 18 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 18 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 11 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 9 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > DB04482 > Cmp-2-Keto-3-Deoxy-Octulosonic Acid > C17H26N3O15P > 543.3732 > 543.1102 > (2R,4R,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid > InChI=1/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1/f/h27,30H,18H2 > C1C(C(C(OC1(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)C(CO)O)O)O > C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O $$$$ SDF file of DB04483 2-Deoxy-2-Fluoro-Beta-D-Mannose 12 12 0 0 0 0 999 V2000 0.7740 -1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -0.7219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7740 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4885 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0595 1.7531 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3694 -0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB04483 > 2-Deoxy-2-Fluoro-Beta-D-Mannose > C6H11FO5 > 182.1469 > 182.0591 > (2R,3S,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol > InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6-/m1/s1 > C(C1C(C(C(C(O1)O)F)O)O)O > C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)F)O)O)O $$$$ SDF file of DB04484 L-Phenylalaninol 24 24 0 1 0 0 0 0 0999 V2000 5.4641 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 24 1 0 0 0 0 3 2 1 6 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > DB04484 > L-Phenylalaninol > C9H13NO > 151.2056 > 151.0997 > (2S)-2-amino-3-phenylpropan-1-ol > InChI=1/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1 > C1=CC=C(C=C1)CC(CO)N > C1=CC=C(C=C1)C[C@@H](CO)N $$$$ SDF file of DB04485 Deoxythymidine 17 18 0 0 0 0 999 V2000 0.7424 -2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -1.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -0.4353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 0.3493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9329 0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 1.4292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6003 1.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 1.6842 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1067 2.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 3.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 1.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 0.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -2.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 -2.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 5 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > DB04485 > Deoxythymidine > C10H14N2O5 > 242.2286 > 242.0903 > 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione > InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/f/h11H > CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O > CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O $$$$ SDF file of DB04486 (2s)-2,8-Diaminooctanoic Acid 12 11 0 0 0 0 999 V2000 3.5782 -0.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 -0.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -0.1143 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4920 -0.9377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 1.1664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8652 -0.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB04486 > (2s)-2,8-Diaminooctanoic Acid > 2,8-diaminooctanoic acid $$$$ SDF file of DB04487 N-Methylleucine 10 9 0 0 0 0 999 V2000 -1.0599 1.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 0.7540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 -0.0656 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5489 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 0.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 -0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 -1.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 -0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB04487 > N-Methylleucine > C7H15NO2 > 145.1995 > 145.1103 > (2S)-4-methyl-2-methylaminopentanoic acid > InChI=1/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1/f/h9H > CC(C)CC(C(=O)O)NC > CC(C)C[C@@H](C(=O)O)NC $$$$ SDF file of DB04488 (6r,7r)-3-[(Acetyloxy)Methyl]-7-{[(6s)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Octane-2-Carboxylate 33 34 0 0 0 0 999 V2000 4.1387 -3.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 -2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -2.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4242 -2.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 -2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 -2.2736 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9953 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 -1.0361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 -1.4486 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2587 -1.4486 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8420 -0.8652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 -0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 1.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 2.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 3.2756 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7380 4.0725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 4.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 4.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 5.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6912 6.0361 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7484 3.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 2.2652 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3318 3.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -2.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -2.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 -2.2736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 -2.6861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2808 -3.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 -3.9236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5663 -3.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 10 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 9 29 1 0 0 0 0 29 30 1 0 0 0 0 6 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 M CHG 3 23 1 25 -1 32 -1 M END > DB04488 > (6r,7r)-3-[(Acetyloxy)Methyl]-7-{[(6s)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Octane-2-Carboxylate > C17H28N4O7S > 432.4918 > 432.1679 > (2R)-2-[(1R)-1-[[(6S)-6-[(2-aminoacetyl)amino]-7-hydroxy-7-oxoheptanoyl]amino]-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid > InChI=1/C17H28N4O7S/c1-9-8-29-15(21-14(9)17(27)28)11(7-22)20-12(23)5-3-2-4-10(16(25)26)19-13(24)6-18/h7,9-11,14-15,21H,2-6,8,18H2,1H3,(H,19,24)(H,20,23)(H,25,26)(H,27,28)/t9u,10-,11+,14u,15+/m0/s1/f/h19-20,25,27H > CC1CSC(NC1C(=O)O)C(C=O)NC(=O)CCCCC(C(=O)O)NC(=O)CN > CC1CS[C@@H](NC1C(=O)O)[C@@H](C=O)NC(=O)CCCC[C@@H](C(=O)O)NC(=O)CN $$$$ SDF file of DB04489 Guanidinoethylmercaptosuccinic acid 15 14 0 0 0 0 999 V2000 2.6267 1.4637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 0.2744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 0.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 0.4574 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5985 0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2851 -0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 0.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -1.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 -1.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB04489 > Guanidinoethylmercaptosuccinic acid > C7H13N3O4S > 235.2608 > 235.0627 > 2-[2-(diaminomethylideneamino)ethylsulfanyl]butanedioic acid > InChI=1/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/f/h11,13H,8-9H2 > C(CSC(CC(=O)O)C(=O)O)N=C(N)N > C(CSC(CC(=O)O)C(=O)O)N=C(N)N $$$$ SDF file of DB04490 3-(Mercaptomethylene)Pyridine 8 8 0 0 0 0 999 V2000 0.6252 -1.5984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 M END > DB04490 > 3-(Mercaptomethylene)Pyridine > C6H7NS > 125.1915 > 125.0299 > pyridin-3-ylmethanethiol > InChI=1/C6H7NS/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2 > C1=CC(=CN=C1)CS > C1=CC(=CN=C1)CS $$$$ SDF file of DB04491 Diisopropylphosphono Group 10 9 0 0 0 0 999 V2000 1.4289 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0825 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > DB04491 > Diisopropylphosphono Group > C6H14O3P+ > 165.1473 > 165.0681 > oxo-di(propan-2-yloxy)phosphanium > InChI=1/C6H14O3P/c1-5(2)8-10(7)9-6(3)4/h5-6H,1-4H3/q+1 > CC(C)O[P+](=O)OC(C)C > CC(C)O[P+](=O)OC(C)C $$$$ SDF file of DB04492 2-(Acetylamino)-2-Deoxy-4-O-Sulfo-Alpha-D-Galactopyranose 19 19 0 0 0 0 999 V2000 -0.9401 -1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -2.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -2.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 -1.7586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 -0.9336 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2033 -0.5211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9178 -0.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 0.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 0.7164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4888 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 1.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 0.3039 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9401 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 1.5414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7651 1.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 1.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 2.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -0.5211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9401 -0.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 12 18 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB04492 > 2-(Acetylamino)-2-Deoxy-4-O-Sulfo-Alpha-D-Galactopyranose > C8H15NO9S > 301.271 > 301.0468 > [(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate > InChI=1/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8+/m1/s1/f/h9,14H > CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O > CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)OS(=O)(=O)O)O $$$$ SDF file of DB04493 Fructose-6-Phosphate 16 16 0 0 0 0 999 V2000 1.1252 1.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 0.3604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9500 0.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 0.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -0.2920 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7377 -0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 0.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 0.0060 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 -0.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2520 0.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -0.8520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5804 -1.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 -0.4488 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1463 -0.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > DB04493 > Fructose-6-Phosphate > C6H13O9P > 260.1358 > 260.0297 > [(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1/f/h11-12H > C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)(O)O $$$$ SDF file of DB04494 Mo(Vi)(=O)(Oh)2 Cluster 4 3 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 M CHG 1 2 6 M END > DB04494 > Mo(Vi)(=O)(Oh)2 Cluster > dihydroxy(oxo)molybdenumhexakis(ylium) $$$$ SDF file of DB04495 RU81843 41 44 0 0 0 0 999 V2000 -0.8509 3.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 2.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 3.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 1.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1529 1.5867 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8674 1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 2.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1529 3.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1529 4.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 4.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 5.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1529 5.7117 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 6.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 4.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 6.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 4.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 3.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1529 0.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 0.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 0.3492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 -0.4758 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1817 -0.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 -1.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 -2.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -1.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 -1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 -3.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -4.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 -4.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 -3.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 -2.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -4.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 -5.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 -6.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7518 -6.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 -5.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 -5.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 -0.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -0.3194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 10 16 4 0 0 0 0 16 17 4 0 0 0 0 7 17 4 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 31 34 1 0 0 0 0 34 35 4 0 0 0 0 35 36 4 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 34 39 4 0 0 0 0 26 40 1 0 0 0 0 21 40 1 0 0 0 0 40 41 2 0 0 0 0 M END > DB04495 > RU81843 > C30H34N3O7P > 579.5806 > 579.2134 > [4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]phenyl] dihydrogen phosphate > InChI=1/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/m0/s1/f/h31-32,37-38H > CC(=O)NC(CC1=CC=C(C=C1)OP(=O)(O)O)C(=O)NC2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 > CC(=O)N[C@@H](CC1=CC=C(C=C1)OP(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4 $$$$ SDF file of DB04496 4-Phospho-D-Erythronohydroxamic Acid 14 13 0 0 0 0 999 V2000 3.0096 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 -0.5322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 -0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7131 0.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.3281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7114 -1.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 0.1823 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2989 0.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -0.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 0.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 0.0802 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -0.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > DB04496 > 4-Phospho-D-Erythronohydroxamic Acid > C4H10NO8P > 231.0979 > 231.0144 > [(2R,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl] dihydrogen phosphate > InChI=1/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m1/s1/f/h5,10-11H > C(C(C(C(=O)NO)O)O)OP(=O)(O)O > C([C@H]([C@H](C(=O)NO)O)O)OP(=O)(O)O $$$$ SDF file of DB04497 2'-Monophosphoadenosine-5'-Diphosphoribose 40 43 0 0 0 0 999 V2000 0.1692 -4.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -3.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 -3.3581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -2.1206 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5453 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 -2.2782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 -2.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 -3.6131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -3.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 -1.4936 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0999 -0.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 -0.1587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3299 0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 0.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 1.5821 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.0526 1.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 1.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 2.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 2.5382 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.6224 3.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9654 1.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 2.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 2.2682 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5730 1.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 2.1286 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0411 1.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 2.9356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6679 3.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 3.0219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8829 3.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 -0.4136 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0369 0.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 -1.2386 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0369 -1.7236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -1.3880 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.1262 -2.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 -0.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5443 -1.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 13 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 11 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 M CHG 1 5 1 M END > DB04497 > 2'-Monophosphoadenosine-5'-Diphosphoribose > C15H25N5O17P3+ > 640.3036 > 640.0458 > [(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [hydroxy-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate > InChI=1/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H6,16,17,18,25,26,27,28,29,30,31)/p+1/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1/fC15H25N5O17P3/h19,25-26,28,30H,16H2/q+1 > C1=[N+](C2=C(N1)C(=NC=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)OP(=O)(O)O > C1=[N+](C2=C(N1)C(=NC=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB04498 Aspartate Semialdehyde 94101 0 0 0 0 999 V2000 0.7753 -6.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -6.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -7.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -6.3630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -5.5380 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0608 -5.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -4.3005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -3.8880 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6537 -3.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -2.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 -4.3005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0826 -3.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 -3.0630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3681 -2.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 -1.8255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6537 -1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -1.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 -1.4130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0826 -0.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 -0.1755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6537 -0.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -0.1755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7753 -0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 -1.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 -1.8255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4897 -2.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -3.0630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2042 -3.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 -4.3005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 -2.6505 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6332 -3.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 -1.8255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6332 -1.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 -1.8255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3476 -2.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0621 -3.0630 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0621 -3.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 -4.3005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7766 -2.6505 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4910 -3.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7766 -1.8255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4910 -1.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0621 -1.4130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0621 -0.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -1.4130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2042 -0.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 0.6495 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7753 1.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 1.0620 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6537 1.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 2.2995 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7753 1.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 2.2995 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2042 1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 1.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 3.1245 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2042 3.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 3.5370 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7753 4.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 3.1245 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6537 3.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 4.3620 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0608 4.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 5.5995 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7753 6.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 5.5995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 6.0120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6537 6.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 5.5995 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0826 6.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 4.7745 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0826 4.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 4.7745 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7971 5.5995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 6.0120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5115 6.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 7.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2260 5.5995 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.9405 6.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2260 4.7745 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.9405 4.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 4.3620 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5115 3.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 0.6495 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0826 1.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 -1.8255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5115 -1.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 -2.6505 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5115 -3.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2260 -2.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2260 -1.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9405 -3.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 -5.1255 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0826 -5.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 34 43 1 0 0 0 0 43 44 1 0 0 0 0 32 45 1 0 0 0 0 25 45 1 0 0 0 0 45 46 1 0 0 0 0 22 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 51 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 64 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 62 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 75 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 73 82 1 0 0 0 0 82 83 1 0 0 0 0 49 84 1 0 0 0 0 20 84 1 0 0 0 0 84 85 1 0 0 0 0 18 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 13 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 2 0 0 0 0 11 93 1 0 0 0 0 5 93 1 0 0 0 0 93 94 1 0 0 0 0 M END > DB04498 > Aspartate Semialdehyde > C4H7NO3 > 117.1033 > 117.0426 > (2S)-2-azaniumyl-4-oxobutanoate > InChI=1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1/f/h5H > C(C=O)C(C(=O)[O-])[NH3+] > C(C=O)[C@@H](C(=O)[O-])[NH3+] $$$$ SDF file of DB04499 R-Styrene Oxide 9 10 0 0 0 0 999 V2000 -1.1851 -1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -1.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -0.8151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0581 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 M END > DB04499 > R-Styrene Oxide > C8H8O > 120.1485 > 120.0575 > (2R)-2-phenyloxirane > InChI=1/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1 > C1C(O1)C2=CC=CC=C2 > C1[C@H](O1)C2=CC=CC=C2 $$$$ SDF file of DB04500 4-acetamidobenzoic acid 22 22 0 0 0 0 0 0 0999 V2000 2.0000 -2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > DB04500 > 4-acetamidobenzoic acid > C9H9NO3 > 179.1727 > 179.0582 > 4-acetamidobenzoic acid > InChI=1/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/f/h10,12H > CC(=O)NC1=CC=C(C=C1)C(=O)O > CC(=O)NC1=CC=C(C=C1)C(=O)O $$$$ SDF file of DB04501 Camphane 28 29 0 0 0 0 0 0 0999 V2000 4.2321 -0.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -1.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 -0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 1.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 -0.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -1.9168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -2.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -2.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.2815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 -0.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -0.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -1.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -0.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -2.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 -2.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -1.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 0.8173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 1.6359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 1.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 2.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9236 2.5881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 1.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M END > DB04501 > Camphane > C10H18 > 138.2499 > 138.1409 > 1,7,7-trimethylbicyclo[2.2.1]heptane > InChI=1/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3 > CC1(C2CCC1(CC2)C)C > CC1(C2CCC1(CC2)C)C $$$$ SDF file of DB04502 WRR-204 43 46 0 0 0 0 999 V2000 0.6106 2.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 1.2593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 0.8468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4058 1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 3.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 3.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 3.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -0.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -0.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -1.2157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3087 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 -2.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -3.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -4.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 -3.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 -2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -2.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 -2.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 -2.8657 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 -3.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 -2.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 -3.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -2.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -2.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 -3.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 2.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 3.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 3.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 3.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 3.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 4.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 4.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 4.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 38 43 4 0 0 0 0 M END > DB04502 > WRR-204 > C28H32N2O6S > 524.6285 > 524.1981 > (3S)-5-phenyl-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentane-1-sulfonic acid > InChI=1/C28H32N2O6S/c31-27(29-25(18-19-37(33,34)35)17-16-22-10-4-1-5-11-22)26(20-23-12-6-2-7-13-23)30-28(32)36-21-24-14-8-3-9-15-24/h1-15,25-26H,16-21H2,(H,29,31)(H,30,32)(H,33,34,35)/t25-,26-/m0/s1/f/h29-30,33H > C1=CC=C(C=C1)CCC(CCS(=O)(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3 > C1=CC=C(C=C1)CC[C@@H](CCS(=O)(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3 $$$$ SDF file of DB04503 Sp-722 29 30 0 0 0 0 999 V2000 1.4089 -4.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -4.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 -5.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 -3.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 -3.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 -2.5304 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0077 -1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 -1.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 1.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 2.0058 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 1.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 2.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 2.7904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 3.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 4.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 3.4578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5795 3.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 2.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 4.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 -2.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 -2.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -3.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 6 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M END > DB04503 > Sp-722 > C17H20N2O9S > 428.4137 > 428.089 > (2S)-2-[[4-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylbenzoyl]amino]pentanedioic acid > InChI=1/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1/f/h18,20,23,25H > C1CC(N(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)O > C1C[C@@H](N(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O $$$$ SDF file of DB04504 (3s)-2,3,4,5-Tetrahydropyridin-3-Amine 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 M END > DB04504 > (3s)-2,3,4,5-Tetrahydropyridin-3-Amine > C5H10N2 > 98.1463 > 98.0844 > (3R)-2,3,4,5-tetrahydropyridin-3-amine > InChI=1/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/t5-/m1/s1 > C1CC(CN=C1)N > C1C[C@H](CN=C1)N $$$$ SDF file of DB04505 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine 29 31 0 0 0 0 999 V2000 -0.2657 2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 2.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 1.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 -0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 -0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 0.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 1.3089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 0.0714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 -1.1661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 -1.0086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4957 -1.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 -2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 -3.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 -3.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 -4.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -0.3411 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4468 0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 1.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 2.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 9 15 4 0 0 0 0 15 16 4 0 0 0 0 7 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 3 0 0 0 0 5 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 4 0 0 0 0 3 27 4 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > DB04505 > 8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine > C20H22ClN5O3 > 415.8734 > 415.1411 > 8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9-pent-4-ynylpurin-6-amine > InChI=1/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)/f/h22H2 > COC1=C(C(=C(C(=C1)CC2=NC3=C(N2CCCC#C)N=CN=C3N)Cl)OC)OC > COC1=C(C(=C(C(=C1)CC2=NC3=C(N2CCCC#C)N=CN=C3N)Cl)OC)OC $$$$ SDF file of DB04506 Chlorophyll B 66 74 0 0 0 0 999 V2000 4.2295 3.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 3.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 4.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 5.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9468 5.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 6.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 4.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 5.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 4.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 3.9648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 3.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 3.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 1.7251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4491 1.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 1.2669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5276 1.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 -0.0810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 -0.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 -1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 -1.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 -2.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 -2.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7398 -3.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 -3.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 -4.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 -5.0651 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6990 -4.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 -5.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 -6.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 -7.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 -7.7141 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7682 -7.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -8.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5381 -9.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 -9.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 -10.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 -10.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -11.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4541 1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 2.5471 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8913 3.2968 0.0000 Mg 0 0 3 0 0 0 0 0 0 0 0 0 1.5737 2.7308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 2.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 2.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 3.9238 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4961 3.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 1.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 0.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 0.8673 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4420 0.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 -0.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 -0.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 -1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7499 2.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4095 2.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0913 4.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 4.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5259 5.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 5.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 6.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 16 42 1 0 0 0 0 42 43 2 0 0 0 0 13 43 1 0 0 0 0 43 44 1 0 0 0 0 10 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 3 48 1 0 0 0 0 48 49 2 0 0 0 0 7 49 1 0 0 0 0 44 49 1 0 0 0 0 46 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 54 59 1 0 0 0 0 42 59 1 0 0 0 0 59 60 2 0 0 0 0 45 60 1 0 0 0 0 51 60 1 0 0 0 0 50 61 1 0 0 0 0 11 62 4 0 0 0 0 62 63 1 0 0 0 0 62 64 4 0 0 0 0 9 64 4 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 M CHG 2 43 1 49 1 M END > DB04506 > Chlorophyll B > Mg > 24.305 > 23.985 > magnesium > InChI=1/Mg > [Mg] > [Mg] $$$$ SDF file of DB04507 (4s-Trans)-4-(Ethylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide 19 20 0 0 0 0 999 V2000 1.4611 -2.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 -1.5159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 -0.6909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4611 -0.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 0.5466 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1755 0.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 0.9591 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 1.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 1.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7525 0.8016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7525 -0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 -0.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 0.1341 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 -0.6909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 0.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8874 0.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 4 15 1 0 0 0 0 11 15 4 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 2 0 0 0 0 M END > DB04507 > (4s-Trans)-4-(Ethylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide > C10H16N2O4S3 > 324.44 > 324.0272 > (4S,6S)-4-ethylamino-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonamide > InChI=1/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1/f/h11H2 > CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C > CCN[C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C $$$$ SDF file of DB04508 Methyl(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside 13 13 0 0 0 0 999 V2000 0.6046 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -0.7615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6046 -0.3490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3190 0.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 0.4760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 0.8885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1099 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 0.4760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -0.3490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5389 -0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB04508 > Methyl(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside > C7H12O5S > 208.2322 > 208.0405 > (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carbothialdehyde > InChI=1/C7H12O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h2-10H,1H3/t3-,4+,5+,6-,7-/m1/s1 > COC1C(C(C(C(O1)C=S)O)O)O > CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C=S)O)O)O $$$$ SDF file of DB04509 N-Methylnaloxonium 25 29 0 0 0 0 999 V2000 -0.5732 2.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 1.2217 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 0.2353 0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -0.5321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4752 -1.3105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3533 -1.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -0.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 -0.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 -0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 0.8194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1901 -0.0467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8820 0.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 -0.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 -2.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 2.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 13 22 4 0 0 0 0 5 22 1 0 0 0 0 8 22 4 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M CHG 1 2 1 M END > DB04509 > N-Methylnaloxonium > C20H24NO4+ > 342.4089 > 342.1705 > 10,17-dihydroxy-4-methyl-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-4-ium > InChI=1/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21-/m1/s1/fC20H24NO4/h22H/q+1 > C[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC=C > C[N@+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC=C $$$$ SDF file of DB04510 3-Phosphoglyceric Acid 11 10 0 0 0 0 999 V2000 0.9780 0.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.1473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0425 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 0.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 0.1473 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -0.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 -0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -1.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB04510 > 3-Phosphoglyceric Acid > C3H7O7P > 186.0572 > 185.9929 > (2R)-2-hydroxy-3-phosphonooxypropanoic acid > InChI=1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1/f/h5,7-8H > C(C(C(=O)O)O)OP(=O)(O)O > C([C@H](C(=O)O)O)OP(=O)(O)O $$$$ SDF file of DB04511 N-Succinyl Methionine 16 15 0 0 0 0 999 V2000 3.6617 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -0.4641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -0.0516 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0893 -0.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 -1.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 -0.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 1.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 1.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB04511 > N-Succinyl Methionine > C9H15NO5S > 249.2841 > 249.0671 > (2R)-2-[(4-hydroxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid > InChI=1/C9H15NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m1/s1/f/h10,12,14H > CSCCC(C(=O)O)NC(=O)CCC(=O)O > CSCC[C@H](C(=O)O)NC(=O)CCC(=O)O $$$$ SDF file of DB04512 2-Isobutyl-3-Methoxypyrazine 12 12 0 0 0 0 999 V2000 1.3694 -1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -1.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 0.0344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 0.8594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > DB04512 > 2-Isobutyl-3-Methoxypyrazine > C9H14N2O > 166.2203 > 166.1106 > 2-methoxy-3-(2-methylpropyl)pyrazine > InChI=1/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3 > CC(C)CC1=NC=CN=C1OC > CC(C)CC1=NC=CN=C1OC $$$$ SDF file of DB04513 N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide 22 23 0 0 0 0 999 V2000 -1.9486 -4.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 0.1500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0843 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 3.4500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 12 22 4 0 0 0 0 16 22 4 0 0 0 0 M END > DB04513 > N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide > C16H21ClN2O2S > 340.8681 > 340.1012 > N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide > InChI=1/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2 > C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCCCCCN > C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCCCCCN $$$$ SDF file of DB04514 Phosphoric Acid-2'-[2'-Deoxy-Uridine]Ester-5'-Guanosine Ester 40 44 0 0 0 0 999 V2000 1.7006 -2.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 -3.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 -2.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -3.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -2.9078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 -3.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -4.2427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 -4.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 -5.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 -3.9878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 -2.1232 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9974 -1.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 -0.7883 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2274 -0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 0.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 0.9524 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.9501 1.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 1.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 1.9086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5095 1.3566 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4233 0.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 1.7691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9776 1.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 0.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 2.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 2.6623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8195 3.3767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 4.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 4.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 4.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 5.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 4.0912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 3.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 2.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -1.0433 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9344 -0.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -1.8683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9344 -2.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 21 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 35 36 2 0 0 0 0 14 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 12 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > DB04514 > Phosphoric Acid-2'-[2'-Deoxy-Uridine]Ester-5'-Guanosine Ester > C19H24N7O13P > 589.4067 > 589.117 > [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate > InChI=1/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-27)37-17(13)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1/f/h22-23,34H,20H2 > C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4NC(=NC5=O)N)O)O > C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4NC(=NC5=O)N)O)O $$$$ SDF file of DB04515 6-Deoxy-2-O-Methyl-Alpha-L-Galactopyranose 12 12 0 0 0 0 999 V2000 -0.5359 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -1.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8931 -0.1719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6076 -0.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 0.6531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 1.0656 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1786 1.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 0.6531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2503 1.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -0.1719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2503 -0.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > DB04515 > 6-Deoxy-2-O-Methyl-Alpha-L-Galactopyranose > C7H14O5 > 178.1831 > 178.0841 > (2R,3S,4R,5S,6S)-3-methoxy-6-methyloxane-2,4,5-triol > InChI=1/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1 > CC1C(C(C(C(O1)O)OC)O)O > C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)OC)O)O $$$$ SDF file of DB04516 2-Deoxy-Glucitol-6-Phosphate 15 14 0 0 0 0 999 V2000 3.4576 0.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 0.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -0.1342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3978 -0.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 0.2317 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5528 1.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -0.2256 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0282 -1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -0.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 0.0488 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 -0.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 0.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 0.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 M END > DB04516 > 2-Deoxy-Glucitol-6-Phosphate > C6H15O8P > 246.1523 > 246.0505 > [(3S,4R)-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate > InChI=1/C6H15O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h4-10H,1-3H2,(H2,11,12,13)/t4-,5?,6+/m1/s1/f/h11-12H > C(CO)C(C(C(COP(=O)(O)O)O)O)O > C(CO)[C@H]([C@@H](C(COP(=O)(O)O)O)O)O $$$$ SDF file of DB04517 Dipyrromethane Cofactor 30 31 0 0 0 0 999 V2000 -1.9789 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -1.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 -1.2879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 -0.4629 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2719 0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4818 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 -1.1205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 -0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 0.7701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 2.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 -0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 -0.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 0.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -1.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 -0.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0338 -0.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4463 -0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0338 0.5536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2713 -0.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 1.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 2.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 2.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END > DB04517 > Dipyrromethane Cofactor > C20H24N2O8 > 420.4132 > 420.1533 > 3-[2-[[4-(2-carboxyethyl)-3-(carboxymethyl)-5H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-5-methyl-2H-pyrrol-3-yl]propanoic acid > InChI=1/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h16H,2-9H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/f/h23,25,27,29H > CC1=NC(C(=C1CC(=O)O)CCC(=O)O)CC2=NCC(=C2CC(=O)O)CCC(=O)O > CC1=NC(C(=C1CC(=O)O)CCC(=O)O)CC2=NCC(=C2CC(=O)O)CCC(=O)O $$$$ SDF file of DB04518 3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol 21 23 0 0 0 0 999 V2000 -2.0663 -3.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 -2.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0268 -2.3606 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0268 -1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 -1.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 -0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2963 -1.9481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 -1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -0.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 -0.0808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 0.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 1.0752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8031 1.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 1.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 3.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 2.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 -0.2302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 2 7 4 0 0 0 0 4 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 14 20 4 0 0 0 0 12 21 4 0 0 0 0 8 21 4 0 0 0 0 M END > DB04518 > 3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol > C15H14N4OS > 298.3629 > 298.0888 > 3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenol > InChI=1/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)/f/h18H > CC1=C(SC(=N1)C)C2=NC(=NC=C2)NC3=CC(=CC=C3)O > CC1=C(SC(=N1)C)C2=NC(=NC=C2)NC3=CC(=CC=C3)O $$$$ SDF file of DB04519 Caprylic acid 10 9 0 0 0 0 999 V2000 3.0722 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 -0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 -0.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6435 0.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB04519 > Octanoic Acid (Caprylic Acid) > C8H16O2 > 144.2114 > 144.115 > octanoic acid > InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/f/h9H > CCCCCCCC(=O)O > CCCCCCCC(=O)O $$$$ SDF file of DB04520 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione 19 21 0 0 0 0 999 V2000 3.3457 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2266 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4402 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 5 18 4 0 0 0 0 18 19 4 0 0 0 0 2 19 4 0 0 0 0 M END > DB04520 > (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione > C14H16N2O3 > 260.2884 > 260.1161 > (3S,8aS)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione > InChI=1/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1/f/h15H > C1CC2C(=O)NC(C(=O)N2C1)CC3=CC=C(C=C3)O > C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O $$$$ SDF file of DB04521 GSHNA 31 31 0 0 0 0 999 V2000 5.0672 -0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 -0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7012 -0.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 0.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 0.7940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9316 1.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 2.0045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1108 2.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 0.6944 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5535 -0.0267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 -0.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 -0.7613 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4971 -0.7747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9212 -0.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5204 0.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7461 -0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 0.6136 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3959 -0.1075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4192 1.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0184 2.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 1.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -1.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 -2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 -1.4554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 -2.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2266 -1.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 -2.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 14 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 M END > DB04521 > Gshna > C19H33N3O8S > 463.5456 > 463.1988 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2R,3S,5R)-5-hydroxy-2-pentyloxolan-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13+,14-,17+/m0/s1/f/h21-22,24,28H > CCCCCC1C(CC(O1)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N > CCCCC[C@@H]1[C@H](C[C@@H](O1)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N $$$$ SDF file of DB04522 Phosphonoserine 11 10 0 0 0 0 999 V2000 0.9780 0.9574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 0.1473 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0425 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 0.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 0.1473 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -0.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 -0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -1.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB04522 > Phosphonoserine > C3H8NO6P > 185.0725 > 185.0089 > (2S)-2-amino-3-phosphonooxypropanoic acid > InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1/f/h5,7-8H > C(C(C(=O)O)N)OP(=O)(O)O > C([C@@H](C(=O)O)N)OP(=O)(O)O $$$$ SDF file of DB04523 Tert-Butyl(1s)-1-Cyclohexyl-2-Oxoethylcarbamate 17 17 0 0 0 0 999 V2000 1.8757 -2.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 -2.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 -2.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 -2.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 -1.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -1.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -0.0485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 0.3640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0927 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 0.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 1.1890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3362 1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 2.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 M END > DB04523 > Tert-Butyl(1s)-1-Cyclohexyl-2-Oxoethylcarbamate > C13H23NO3 > 241.3266 > 241.1678 > tert-butyl N-[(1S)-1-cyclohexyl-2-oxoethyl]carbamate > InChI=1/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/t11-/m1/s1/f/h14H > CC(C)(C)OC(=O)NC(C=O)C1CCCCC1 > CC(C)(C)OC(=O)N[C@H](C=O)C1CCCCC1 $$$$ SDF file of DB04524 Malonyl-Coenzyme A 54 56 0 0 0 0 999 V2000 3.0572 -1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 -0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 -0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -0.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0766 0.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 1.0376 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.9833 0.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 1.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 1.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 2.3430 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.0666 3.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 1.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 2.8279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 2.9773 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4931 3.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 4.0572 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7764 3.3898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6014 3.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 2.7224 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5465 1.9377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 1.7662 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 0.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 2.5732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1604 1.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 4.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 5.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 6.1767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 5.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 6.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 7.1593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 5.9218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 5.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 4.6843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 5.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 -1.7594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8179 -2.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 -2.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 -1.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 -2.9154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -3.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -4.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 -4.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 -3.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 -5.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 -5.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 -6.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 -6.7191 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -7.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -8.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 -7.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -8.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2216 -9.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 -9.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 1 0 0 0 0 30 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 26 35 4 0 0 0 0 29 35 4 0 0 0 0 2 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 M END > DB04524 > Malonyl-Coenzyme A > C24H38N7O19P3S > 853.5803 > 853.1156 > 3-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxopropanoic acid > InChI=1/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19?,23-/m1/s1/f/h26-27,33,39-40,42,44H,25H2 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O $$$$ SDF file of DB04525 2-(Carboxymethoxy)-5-[(2s)-2-({(2s)-2-[(3-Carboxypropanoyl)Amino] -3-Phenylpropanoyl}Amino)-3-Oxo-3-(Pentylamino)Propyl]Benzoic Acid 43 44 0 0 0 0 999 V2000 3.3301 4.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 3.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 2.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9012 2.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9012 1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 1.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9012 0.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 0.0838 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2422 0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 1.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 2.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 2.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 3.7963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 4.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 5.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 5.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 5.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 2.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 2.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 2.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 3.7963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 -0.7412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 -1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 -0.7412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 -1.9787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4723 -2.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 -3.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 -3.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 -4.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 -4.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -4.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -3.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 -2.3912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 -3.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 -3.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 -3.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 -4.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 -4.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1001 -4.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 -5.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 14 20 4 0 0 0 0 20 21 4 0 0 0 0 11 21 4 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 9 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 28 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 M END > DB04525 > 2-(Carboxymethoxy)-5-[(2s)-2-({(2s)-2-[(3-Carboxypropanoyl)Amino] -3-Phenylpropanoyl}Amino)-3-Oxo-3-(Pentylamino)Propyl]Benzoic Acid > C30H37N3O10 > 599.6289 > 599.2479 > 2-(carboxymethyloxy)-5-[(2S)-2-[[(2S)-2-[(4-hydroxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]benzoic acid > InChI=1/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m0/s1/f/h31-33,35,37,41H > CCCCCNC(=O)C(CC1=CC(=C(C=C1)OCC(=O)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CCC(=O)O > CCCCCNC(=O)[C@H](CC1=CC(=C(C=C1)OCC(=O)O)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CCC(=O)O $$$$ SDF file of DB04526 L-Glycero-D-Manno-Heptopyranose 14 14 0 0 0 0 999 V2000 0.7655 -2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -1.2080 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6634 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.3830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7655 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 0.8545 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4800 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 1.2670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0510 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.8545 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3779 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.0295 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3779 -0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > DB04526 > L-Glycero-D-Manno-Heptopyranose > C7H14O7 > 210.1819 > 210.074 > (2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol > InChI=1/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1 > C(C(C1C(C(C(C(O1)O)O)O)O)O)O > C([C@@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)O $$$$ SDF file of DB04527 Beta-Hydroxyasparagine 18 17 0 1 0 0 0 0 0999 V2000 5.1350 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 7 5 1 6 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 M END > DB04527 > Beta-Hydroxyasparagine > C4H8N2O4 > 148.1173 > 148.0484 > (2S)-2,4-diamino-3-hydroxy-4-oxobutanoic acid > InChI=1/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2?/m0/s1/f/h9H,6H2 > C(C(C(=O)N)O)(C(=O)O)N > [C@H](C(C(=O)N)O)(C(=O)O)N $$$$ SDF file of DB04528 2,4-Dinitrophenol 13 13 0 0 0 0 999 V2000 0.3847 -1.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -0.9202 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0442 -1.7452 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7587 -0.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 1.5548 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3298 1.9673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0992 1.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 4 8 1 9 -1 11 1 12 -1 M END > DB04528 > 2,4-Dinitrophenol > C6H4N2O5 > 184.1064 > 184.012 > 2,4-dinitrophenol > InChI=1/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H > C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O > C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O $$$$ SDF file of DB04529 Desvancosaminyl Vancomycin 91 99 0 0 0 0 999 V2000 -6.8576 -2.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0226 -2.0468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 -1.5097 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.7667 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5072 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2185 -0.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8399 0.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6210 -1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5262 -1.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 -2.4108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 -2.4103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7209 -3.2462 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4398 -3.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -3.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 -4.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 -4.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -3.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 -3.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 -1.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 -1.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 1.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2427 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 0.7032 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 2.7543 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7517 2.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 2.8210 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3199 2.7360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 3.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 3.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 3.1194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6058 2.2263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 1.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 1.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 -0.0803 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2027 -0.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 -0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -0.0598 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4178 0.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 1.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 2.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 2.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2743 -0.7409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 -1.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 -1.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 3.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 4.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 4.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 3.9847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 3.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 3.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 2.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 2.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 2.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 1.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 1.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 1.0815 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0425 0.9568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 0.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9273 0.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 -0.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 0.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -2.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -2.5199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 -2.3536 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7736 -2.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 -2.4149 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3657 -2.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7166 -3.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 -1.5866 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2491 -1.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 -1.1318 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2585 -0.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 -1.5258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7546 -1.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 -3.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0519 -3.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 -3.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 21 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 11 52 1 0 0 0 0 52 53 2 0 0 0 0 38 54 1 0 0 0 0 54 55 4 0 0 0 0 55 56 4 0 0 0 0 56 57 4 0 0 0 0 57 58 1 0 0 0 0 57 59 4 0 0 0 0 59 60 4 0 0 0 0 54 60 4 0 0 0 0 59 61 1 0 0 0 0 61 62 4 0 0 0 0 62 63 1 0 0 0 0 62 64 4 0 0 0 0 64 65 4 0 0 0 0 65 66 1 0 0 0 0 65 67 4 0 0 0 0 67 68 4 0 0 0 0 61 68 4 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 34 71 1 0 0 0 0 71 72 2 0 0 0 0 69 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 23 76 4 0 0 0 0 19 76 4 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 80 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 78 87 1 0 0 0 0 87 88 1 0 0 0 0 17 89 4 0 0 0 0 89 90 1 0 0 0 0 89 91 4 0 0 0 0 14 91 4 0 0 0 0 M END > DB04529 > Desvancosaminyl Vancomycin > C59H62Cl2N8O22 > 1306.07 > 1304.3356 > 22-(carbamoylmethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid > InChI=1/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/t30-,31+,38-,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,59+/m1/s1/f/h64-69,86H,62H2 > CC(C)CC(C(=O)NC1C(C2=CC(=C(C=C2)OC3=CC4=CC(=C3OC5C(C(C(C(O5)CO)O)O)O)OC6=C(C=C(C=C6)C(C7C(=O)NC(C8=CC(=CC(=C8C9=C(C=CC(=C9)C(C(=O)N7)NC(=O)C4NC(=O)C(NC1=O)CC(=O)N)O)O)O)C(=O)O)O)Cl)Cl)O)NC > CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=CC(=CC(=C8C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)O)O)C(=O)O)O)Cl)Cl)O)NC $$$$ SDF file of DB04530 S,S-(2-Hydroxyethyl)Thiocysteine 11 10 0 0 0 0 999 V2000 -1.1042 -1.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3897 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 0.2250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > DB04530 > S,S-(2-Hydroxyethyl)Thiocysteine > C5H11NO3S2 > 197.2757 > 197.018 > (2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propanoic acid > InChI=1/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1/f/h8H > C(CSSCC(C(=O)O)N)O > C(CSSC[C@@H](C(=O)O)N)O $$$$ SDF file of DB04531 Benzylcysteine 14 14 0 0 0 0 999 V2000 1.4800 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -1.4438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0510 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > DB04531 > Benzylcysteine > C10H13NO2S > 211.2807 > 211.0667 > (2R)-2-amino-3-(phenylmethylsulfanyl)propanoic acid > InChI=1/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1/f/h12H > C1=CC=C(C=C1)CSCC(C(=O)O)N > C1=CC=C(C=C1)CSC[C@@H](C(=O)O)N $$$$ SDF file of DB04532 Indole 9 10 0 0 0 0 999 V2000 0.9455 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 1 9 4 0 0 0 0 4 9 4 0 0 0 0 M END > DB04532 > Indole > C8H7N > 117.1479 > 117.0578 > 1H-indole > InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H > C1=CC=C2C(=C1)C=CN2 > C1=CC=C2C(=C1)C=CN2 $$$$ SDF file of DB04533 2-Amino-P-Cresol 9 9 0 0 0 0 999 V2000 0.1588 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 5 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 2 9 4 0 0 0 0 M END > DB04533 > 2-Amino-P-Cresol > C7H9NO > 123.1525 > 123.0684 > 2-amino-4-methylphenol > InChI=1/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3 > CC1=CC(=C(C=C1)O)N > CC1=CC(=C(C=C1)O)N $$$$ SDF file of DB04534 5-Nitroindazole 12 13 0 0 0 0 999 V2000 1.4274 -1.4094 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4274 -0.5844 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1418 -0.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 0.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 0.9081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 0.2406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 -0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 M CHG 2 1 -1 2 1 M END > DB04534 > 5-Nitroindazole > C7H5N3O2 > 163.1335 > 163.0382 > 5-nitro-1H-indazole > InChI=1/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)/f/h9H > C1=CC2=C(C=C1[N+](=O)[O-])C=NN2 > C1=CC2=C(C=C1[N+](=O)[O-])C=NN2 $$$$ SDF file of DB04535 Octaethylene glycol 59 58 0 0 0 0 0 0 0999 V2000 12.9292 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7919 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9948 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8608 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5929 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3899 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4589 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2560 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1910 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9880 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8540 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0570 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8585 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 58 1 0 0 0 0 9 25 1 0 0 0 0 9 59 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > DB04535 > Octaethylene glycol > C16H34O9 > 370.4358 > 370.2203 > 2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol > InChI=1/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2 > C(COCCOCCOCCOCCOCCOCCOCCO)O > C(COCCOCCOCCOCCOCCOCCOCCO)O $$$$ SDF file of DB04536 Guanosine-3',5'-Monophosphate 23 26 0 0 0 0 999 V2000 2.8922 -0.6770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 -1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -0.6770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 -0.8346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 -2.1694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -1.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -2.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -3.1520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 -1.9145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -0.0499 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1942 0.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 1.2849 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1192 2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 2.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 2.3890 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -2.2658 2.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 3.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 1.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 1.0300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0754 0.2050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7428 -0.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 12 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > DB04536 > Guanosine-3',5'-Monophosphate > C10H12N5O7P > 345.2053 > 345.0474 > 2-amino-9-[(1S,6R,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]-3H-purin-6-one > InChI=1/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1/f/h13,18H,11H2 > C1C2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O > C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O $$$$ SDF file of DB04537 L-Tryptophanamide 15 16 0 0 0 0 999 V2000 1.7055 -0.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -0.8172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3465 -0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 1.4738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4075 -0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -2.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -1.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 7 12 4 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > DB04537 > L-Tryptophanamide > C11H13N3O > 203.2404 > 203.1059 > (2S)-2-amino-3-(1H-indol-3-yl)propanamide > InChI=1/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1/f/h13H2 > C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)N > C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N $$$$ SDF file of DB04538 2s,3s-3-Methylaspartic Acid 10 9 0 0 0 0 999 V2000 -0.4732 -0.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3785 0.1639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4732 0.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 1.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > DB04538 > 2s,3s-3-Methylaspartic Acid > C5H9NO4 > 147.1293 > 147.0532 > (2S,3S)-2-amino-3-methylbutanedioic acid > InChI=1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1/f/h7,9H > CC(C(C(=O)O)N)C(=O)O > C[C@@H]([C@@H](C(=O)O)N)C(=O)O $$$$ SDF file of DB04539 Glyphosate 10 9 0 0 0 0 999 V2000 1.3876 1.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 0.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 0.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 0.0270 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4833 -0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2629 -0.2430 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5329 -1.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 0.5365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 0.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M CHG 1 5 1 M END > DB04539 > Glyphosate > C3H8NO5P > 169.0731 > 169.014 > 2-(phosphonomethylamino)acetic acid > InChI=1/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H > C(C(=O)O)NCP(=O)(O)O > C(C(=O)O)NCP(=O)(O)O $$$$ SDF file of DB04540 Cholesterol 28 31 0 0 0 0 999 V2000 2.9363 -3.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4884 -3.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2953 -3.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 -2.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 -1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 -1.1291 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8125 -1.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 -0.3445 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5945 0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 0.7354 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3895 1.1479 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3895 1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 2.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 2.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 1.9729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9619 2.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 1.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 1.1479 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8184 0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 0.7354 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1040 -0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.0896 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2662 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 9 27 1 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > DB04540 > Cholesterol > C27H46O > 386.6535 > 386.3549 > (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol > InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 > CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C > CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C $$$$ SDF file of DB04541 (8ar)-Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione 11 12 0 0 0 0 999 V2000 0.4529 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0462 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 7 11 1 0 0 0 0 M END > DB04541 > (8ar)-Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione > C7H10N2O2 > 154.1665 > 154.0742 > (8aS)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione > InChI=1/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1/f/h8H > C1CC2C(=O)NCC(=O)N2C1 > C1C[C@H]2C(=O)NCC(=O)N2C1 $$$$ SDF file of DB04542 3'-Azido-3'-Deoxythymidine-5'-Diphosphate 27 28 0 0 0 0 999 V2000 0.4287 -3.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -3.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 -2.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 -1.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 -1.1597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6192 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 -0.0797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2866 0.4052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 0.0696 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7939 -0.2659 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -0.1655 0.1752 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4204 0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 1.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 2.3575 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.9079 2.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 3.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1738 3.7553 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 4.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 3.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7258 4.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 -0.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -2.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 -1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4823 -2.9004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 -3.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -4.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 11 22 1 0 0 0 0 5 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 M CHG 2 9 1 10 -1 M END > DB04542 > 3'-Azido-3'-Deoxythymidine-5'-Diphosphate > C10H15N5O10P2 > 427.2011 > 427.0294 > [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C10H15N5O10P2/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(24-8)4-23-27(21,22)25-26(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1/f/h12,18-19,21H > CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)N=[N+]=[N-] > CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)N=[N+]=[N-] $$$$ SDF file of DB04543 2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One 20 22 0 0 0 0 999 V2000 2.5721 -0.1754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -0.1754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.0621 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 2.3720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 3.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 3.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6677 2.3720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -1.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -1.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -1.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -2.6504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 8 12 4 0 0 0 0 5 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 14 16 4 0 0 0 0 16 17 4 0 0 0 0 4 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 2 20 1 0 0 0 0 M END > DB04543 > 2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One > C12H12N6OS > 288.3283 > 288.0793 > 2,6-diamino-8-(1H-imidazol-2-ylsulfanylmethyl)-1H-quinazolin-4-one > InChI=1/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)/f/h15,17H,14H2 > C1=CN=C(N1)SCC2=C3C(=CC(=C2)N)C(=O)N=C(N3)N > C1=CN=C(N1)SCC2=C3C(=CC(=C2)N)C(=O)N=C(N3)N $$$$ SDF file of DB04544 1-Deoxy-1-Acetylamino-Beta-D-Gluco-2-Heptulopyranosonamide 18 18 0 0 0 0 999 V2000 1.3905 -0.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8298 -1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 -1.0618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 -0.2736 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4960 0.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 0.9639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2105 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 0.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 1.3764 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2185 2.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 0.9639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6474 1.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 0.1389 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6474 -0.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -1.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 -1.2447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -1.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > DB04544 > 1-Deoxy-1-Acetylamino-Beta-D-Gluco-2-Heptulopyranosonamide > C9H16N2O7 > 264.2325 > 264.0958 > (2S,3R,4S,5S,6R)-2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide > InChI=1/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/t4-,5-,6+,7-,9+/m1/s1/f/h11H,10H2 > CC(=O)NC1(C(C(C(C(O1)CO)O)O)O)C(=O)N > CC(=O)N[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)N $$$$ SDF file of DB04545 (3r,4r,5r)-5-(Hydroxymethyl)Piperidine-3,4-Diol 10 10 0 0 0 0 999 V2000 0.9288 -1.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -0.4538 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9288 -0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 0.7837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 0.7838 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2146 1.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.0412 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2146 -0.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > DB04545 > (3r,4r,5r)-5-(Hydroxymethyl)Piperidine-3,4-Diol > C6H13NO3 > 147.1723 > 147.0895 > (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol > InChI=1/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1 > C1C(C(C(CN1)O)O)CO > C1[C@@H]([C@H]([C@@H](CN1)O)O)CO $$$$ SDF file of DB04546 3-Deaza-Adenosine 19 21 0 0 0 0 999 V2000 1.2337 -2.7290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -1.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -1.4915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -0.4116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 -1.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -1.7464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 0.3731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0354 1.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 1.7079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2654 2.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 2.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 1.4530 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9724 1.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 0.6280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9724 0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 6 10 4 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > DB04546 > 3-Deaza-Adenosine > C11H14N4O4 > 266.2533 > 266.1015 > (2R,3R,4S,5R)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol > InChI=1/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1/f/h12H2 > C1=CN=C(C2=C1N(C=N2)C3C(C(C(O3)CO)O)O)N > C1=CN=C(C2=C1N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N $$$$ SDF file of DB04547 Inhibitor Bea409 54 57 0 0 0 0 999 V2000 -5.0325 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4805 1.2389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 2.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1215 0.7974 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3145 0.9689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 -0.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 0.5273 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7006 1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 2.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 3.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 4.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 4.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 3.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 5.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 5.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 6.1435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 6.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 5.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -0.0858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6584 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 0.0858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6584 0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 -0.5273 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7006 -1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -2.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 -3.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 -4.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -4.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -3.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -5.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 -5.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 -6.1435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -6.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -5.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 0.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 -0.9689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.7974 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3764 -0.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 0.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 -1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 -2.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 -1.2389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0325 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 0.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 -0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 -0.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 15 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 18 22 4 0 0 0 0 9 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 34 35 4 0 0 0 0 30 35 4 0 0 0 0 33 36 1 0 0 0 0 36 37 4 0 0 0 0 37 38 4 0 0 0 0 38 39 4 0 0 0 0 39 40 4 0 0 0 0 36 40 4 0 0 0 0 27 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 44 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 5 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 M END > DB04547 > Inhibitor Bea409 > C40H50N4O8S2 > 778.977 > 778.307 > (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-methylamino-1-oxobutan-2-yl]-2,5-bis[(4-thiophen-3-ylphenyl)methoxy]hexanediamide > InChI=1/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1/f/h41-44H > CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC(C(C)C)C(=O)NC)OCC1=CC=C(C=C1)C2=CSC=C2)O)O)OCC3=CC=C(C=C3)C4=CSC=C4 > CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)NC)OCC1=CC=C(C=C1)C2=CSC=C2)O)O)OCC3=CC=C(C=C3)C4=CSC=C4 $$$$ SDF file of DB04548 4-Deoxy-D-Glucuronic Acid 12 12 0 0 0 0 999 V2000 -0.1786 -1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -0.9281 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5359 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1786 0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6076 0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -0.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6076 -0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 1.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB04548 > 4-Deoxy-D-Glucuronic Acid > C6H10O6 > 178.14 > 178.0477 > (4S,5R,6R)-4,5,6-trihydroxyoxane-2-carboxylic acid > InChI=1/C6H10O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h2-4,6-8,11H,1H2,(H,9,10)/t2-,3u,4+,6+/m0/s1/f/h9H > C1C(C(C(OC1C(=O)O)O)O)O > C1[C@@H]([C@H]([C@@H](OC1C(=O)O)O)O)O $$$$ SDF file of DB04549 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide 23 24 0 0 0 0 999 V2000 -0.0448 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -3.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5592 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 2.8875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 3.7125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5592 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 2.8875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 20 21 1 0 0 0 0 20 22 4 0 0 0 0 15 22 4 0 0 0 0 22 23 1 0 0 0 0 M END > DB04549 > 4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide > C14H11F3N2O3S > 344.309 > 344.0442 > 4-sulfamoyl-N-[(2,3,4-trifluorophenyl)methyl]benzamide > InChI=1/C14H11F3N2O3S/c15-11-6-3-9(12(16)13(11)17)7-19-14(20)8-1-4-10(5-2-8)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)/f/h19H,18H2 > C1=CC(=CC=C1C(=O)NCC2=C(C(=C(C=C2)F)F)F)S(=O)(=O)N > C1=CC(=CC=C1C(=O)NCC2=C(C(=C(C=C2)F)F)F)S(=O)(=O)N $$$$ SDF file of DB04550 Delta-Bis(2,2'-Bipyridine)Imidazole Osmium (Ii) 30 36 0 0 0 0 999 V2000 -2.4200 -1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 -0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -0.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -0.5108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -1.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 -1.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -2.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -2.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -0.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -0.1995 0.0000 Os 0 2 0 0 0 0 0 0 0 0 0 0 0.2245 0.5796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 1.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 0.0745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 0.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 0.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 1.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 1.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 2.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 1.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 0.5061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 13 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 13 30 1 0 0 0 0 25 30 4 0 0 0 0 M CHG 1 13 2 M END > DB04550 > Delta-Bis(2,2'-Bipyridine)Imidazole Osmium (Ii) > C3H4N2 > 68.0773 > 68.0374 > 2H-imidazole > InChI=1/C3H4N2/c1-2-5-3-4-1/h1-2H,3H2 > C1N=CC=N1 > C1N=CC=N1 $$$$ SDF file of DB04551 Fructose-1,6-Diphosphate 20 20 0 0 0 0 999 V2000 -0.2080 -1.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 -0.9566 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6086 -0.5534 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3579 -0.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 0.2558 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8034 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 0.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 0.6708 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 -0.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 1.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 0.3526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 -0.3967 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5262 -0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 -0.0986 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 -0.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0404 0.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 -0.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 M END > DB04551 > Fructose-1,6-Diphosphate > C6H14O12P2 > 340.1157 > 339.996 > [(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1/f/h10-11,13-14H > C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB04553 2-Oxobutanoic Acid 7 6 0 0 0 0 999 V2000 1.5310 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > DB04553 > 2-Oxobutanoic Acid > C4H6O3 > 102.0886 > 102.0317 > 2-oxobutanoic acid > InChI=1/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/f/h6H > CCC(=O)C(=O)O > CCC(=O)C(=O)O $$$$ SDF file of DB04554 8-Bromoadenosine-5'-Diphosphate 28 30 0 0 0 0 999 V2000 0.8727 -3.8466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 -3.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 -2.6091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 -1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 -1.3716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 -1.5291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 -0.7445 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3964 -0.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 0.5904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6263 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1806 1.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 2.3312 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.3491 2.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 2.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 3.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 3.2873 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 4.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 2.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 3.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 0.3354 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3333 0.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 -0.4896 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3333 -0.9745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 -2.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 -2.1966 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 -2.8640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -2.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 10 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 8 23 1 0 0 0 0 23 24 1 0 0 0 0 7 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 2 28 4 0 0 0 0 6 28 4 0 0 0 0 M END > DB04554 > 8-Bromoadenosine-5'-Diphosphate > C10H14BrN5O10P2 > 506.0972 > 504.9399 > [(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C10H14BrN5O10P2/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1/f/h19-20,22H,12H2 > C1=NC2=C(C(=N1)N)N=C(N2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)Br > C1=NC2=C(C(=N1)N)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)Br $$$$ SDF file of DB04555 Cytidine-5'-Diphosphate 25 26 0 0 0 0 999 V2000 -2.2315 -3.5224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 -2.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -2.5663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 -1.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -1.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 -1.1686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 -1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 -2.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 -0.3840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4271 -0.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 0.6960 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2403 1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 0.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 1.3303 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.1765 1.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 0.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 1.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 1.4796 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 2.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 0.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 1.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 0.9509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4667 1.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 0.2835 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5217 0.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 9 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > DB04555 > Cytidine-5'-Diphosphate > C9H15N3O11P2 > 403.1764 > 403.0182 > [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate > InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17,19H,10H2 > C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O > C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O $$$$ SDF file of DB04556 3-[(1s)-1-(Dimethylamino)Ethyl]Phenol 12 12 0 0 0 0 999 V2000 -0.7740 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -0.8594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6549 -1.2719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 1.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 6 12 4 0 0 0 0 M END > DB04556 > 3-[(1s)-1-(Dimethylamino)Ethyl]Phenol > C10H15NO > 165.2322 > 165.1154 > 3-[(1S)-1-dimethylaminoethyl]phenol > InChI=1/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1 > CC(C1=CC(=CC=C1)O)N(C)C > C[C@@H](C1=CC(=CC=C1)O)N(C)C $$$$ SDF file of DB04557 Arachidonic Acid 22 21 0 0 0 0 999 V2000 7.4370 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7225 -0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 -0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5791 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 -0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4357 -0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 -0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 -0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 -0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7090 -0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4235 0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1380 -0.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1380 -0.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8524 0.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > DB04557 > Arachidonic Acid > C20H32O2 > 304.4669 > 304.2402 > (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid > InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-/f/h21H > CCCCCC=CCC=CCC=CCC=CCCCC(=O)O > CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O $$$$ SDF file of DB04558 Phenylmercury 7 7 0 0 0 0 999 V2000 -0.0000 -1.4143 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 M END > DB04558 > Phenylmercury > C6H5Hg > 277.6939 > 279.0098 > phenylmercury > InChI=1/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;/rC6H5Hg/c7-6-4-2-1-3-5-6/h1-5H > C1=CC=C(C=C1)[Hg] > C1=CC=C(C=C1)[Hg] $$$$ SDF file of DB04559 N-(Chlorophenyl)-N'-Hydroxyguanidine 12 12 0 0 0 0 999 V2000 1.0717 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 2.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 M END > DB04559 > N-(Chlorophenyl)-N'-Hydroxyguanidine > C7H8ClN3O > 185.6109 > 185.0356 > 2-(4-chlorophenyl)-1-hydroxyguanidine > InChI=1/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)/f/h11H,9H2/b10-7+ > C1=CC(=CC=C1N=C(N)NO)Cl > C1=CC(=CC=C1N=C(N)NO)Cl $$$$ SDF file of DB04560 4,7-Dioxosebacic Acid 16 15 0 0 0 0 999 V2000 -3.1566 -1.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 -0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 -0.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 0.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 -0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -0.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 0.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 1.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > DB04560 > 4,7-Dioxosebacic Acid > C10H18O4 > 202.2475 > 202.1205 > decanedioic acid > InChI=1/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)/f/h11,13H > C(CCCCC(=O)O)CCCC(=O)O > C(CCCCC(=O)O)CCCC(=O)O $$$$ SDF file of DB04561 4-Acetamido-2,4-Didexoy-D-Glycero-Beta-D-Galacto-Octopyranosylphosphonic Acid 21 21 0 0 0 0 999 V2000 -0.4269 -1.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -2.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 -1.4090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 -0.5840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4146 -0.1715 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1290 -0.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 1.0660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0144 0.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -0.1715 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7289 -0.5840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7289 -1.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 -0.1715 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4433 0.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 -0.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 1.8910 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 1.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 1.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 2.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 M END > DB04561 > 4-Acetamido-2,4-Didexoy-D-Glycero-Beta-D-Galacto-Octopyranosylphosphonic Acid > C10H20NO9P > 329.2409 > 329.0876 > [(2S,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]phosphonic acid > InChI=1/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/t5-,6+,7-,8+,9+,10+/m0/s1/f/h11,17-18H > CC(=O)NC1C(CC(OC1C(C(CO)O)O)P(=O)(O)O)O > CC(=O)N[C@@H]1[C@H](C[C@@H](O[C@H]1[C@@H]([C@@H](CO)O)O)P(=O)(O)O)O $$$$ SDF file of DB04562 Tricarballylic Acid 12 11 0 0 0 0 999 V2000 -1.4289 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > DB04562 > Tricarballylic Acid > C6H8O6 > 176.1241 > 176.0321 > propane-1,2,3-tricarboxylic acid > InChI=1/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H > C(C(CC(=O)O)C(=O)O)C(=O)O > C(C(CC(=O)O)C(=O)O)C(=O)O $$$$ SDF file of DB04563 CRA_9678 24 26 0 0 0 0 999 V2000 3.3139 -1.7678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 -0.5303 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5994 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 0.5496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 -0.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 2.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 2.0256 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5741 2.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 -1.5468 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 -1.5468 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 9 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 15 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 1 0 0 0 0 21 23 4 0 0 0 0 13 23 4 0 0 0 0 23 24 1 0 0 0 0 M CHG 3 3 1 18 -1 24 -1 M END > DB04563 > CRA_9678 > C17H14BrN3O3 > 388.2154 > 387.0219 > 2-[3-[5-(amino-azaniumylidenemethyl)-2H-indol-1-ium-2-yl]-5-bromo-4-oxidophenyl]acetate > InChI=1/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,14,24H,5H2,(H3,19,20)(H,22,23)/f/h24h,21H,19-20H2 > C1=CC2=[NH+]C(C=C2C=C1C(=[NH2+])N)C3=CC(=CC(=C3[O-])Br)CC(=O)[O-] > C1=CC2=[NH+]C(C=C2C=C1C(=[NH2+])N)C3=CC(=CC(=C3[O-])Br)CC(=O)[O-] $$$$ SDF file of DB04564 Gluconolactone 22 22 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 7 2 1 1 0 0 0 2 19 1 0 0 0 0 8 3 1 6 0 0 0 3 20 1 0 0 0 0 10 4 1 1 0 0 0 4 21 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 6 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > DB04564 > Gluconolactone > C6H10O6 > 178.14 > 178.0477 > (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one > InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 > C(C1C(C(C(C(=O)O1)O)O)O)O > C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O $$$$ SDF file of DB04565 4-(Acetylamino)-3-[(Hydroxyacetyl)Amino]Benzoic Acid 18 18 0 0 0 0 999 V2000 1.9449 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -2.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -1.3979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -0.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 0.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 -0.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 2.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 2.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > DB04565 > 4-(Acetylamino)-3-[(Hydroxyacetyl)Amino]Benzoic Acid > C11H12N2O5 > 252.2234 > 252.0746 > 4-acetamido-3-[(2-hydroxyacetyl)amino]benzoic acid > InChI=1/C11H12N2O5/c1-6(15)12-8-3-2-7(11(17)18)4-9(8)13-10(16)5-14/h2-4,14H,5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/f/h12-13,17H > CC(=O)NC1=C(C=C(C=C1)C(=O)O)NC(=O)CO > CC(=O)NC1=C(C=C(C=C1)C(=O)O)NC(=O)CO $$$$ SDF file of DB04566 Inosinic Acid 23 25 0 0 0 0 999 V2000 2.1220 -1.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 -0.8191 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4546 0.0059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1220 0.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 0.2608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1850 -0.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -1.0740 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4150 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 -2.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -2.8148 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 -3.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 -2.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9018 -3.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 1.0455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 1.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 2.3803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 2.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 2.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 3.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 2.1254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 0.8879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 14 23 4 0 0 0 0 17 23 4 0 0 0 0 M END > DB04566 > Inosinic Acid > C10H13N4O8P > 348.206 > 348.0471 > [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h11,18-19H > C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O > C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O $$$$ SDF file of DB04567 Chromophore (Gly-Tyr-Gly) 22 23 0 0 0 0 999 V2000 0.2381 -1.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5689 -1.8291 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8238 -2.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -1.2160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9279 -1.3876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 -0.1765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 0.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 1.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 0.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 -0.2088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 0.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 1.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 1.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 0.2360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 0.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5884 0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 0.9505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 10 16 4 0 0 0 0 8 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > DB04567 > Chromophore (Gly-Tyr-Gly) > 2-[(4Z)-2-(1-amino-2-hydroxypropyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde $$$$ SDF file of DB04568 5-Aminoimidazole Ribonucleoside 15 16 0 0 0 0 999 V2000 1.1066 -1.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3616 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 0.4916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3616 0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 0.0791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 0.0791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4333 0.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 0.4916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8853 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 1.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -0.3334 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8853 -0.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 -0.5884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1783 -1.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > DB04568 > 5-Aminoimidazole Ribonucleoside > C8H13N3O4 > 215.2065 > 215.0906 > (2R,3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol > InChI=1/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/t4-,6-,7-,8-/m1/s1 > C1=C(N(C=N1)C2C(C(C(O2)CO)O)O)N > C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N $$$$ SDF file of DB04569 Formic Acid Benzyl Ester 10 10 0 0 0 0 999 V2000 1.1432 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -1.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 M END > DB04569 > Formic Acid Benzyl Ester > C8H8O2 > 136.1479 > 136.0524 > phenylmethyl formate > InChI=1/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 > C1=CC=C(C=C1)COC=O > C1=CC=C(C=C1)COC=O $$$$ SDF file of DB04577 1-(1-phenylcyclopentyl)methylamine 30 31 0 0 0 0 0 0 0999 V2000 2.5897 1.0907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2839 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7839 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 0.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8903 0.6017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 2.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 1.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 1.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 2.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 2.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 2.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 0.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 -0.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6868 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 1.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6868 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > DB04577 > 1-(1-phenylcyclopentyl)methylamine > C12H17N > 175.2701 > 175.1361 > (1-phenylcyclopentyl)methanamine > InChI=1/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2 > C1CCC(C1)(CN)C2=CC=CC=C2 > C1CCC(C1)(CN)C2=CC=CC=C2 $$$$ SDF file of DB04578 (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide 48 50 0 1 0 0 0 0 0999 V2000 4.5981 3.9050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -2.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -2.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -3.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -3.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -3.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9489 0.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -2.4279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 12 2 0 0 0 0 3 15 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 14 5 1 6 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 15 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 1 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > DB04578 > (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide > C20H22FN3O2 > 355.406 > 355.1696 > (3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide > InChI=1/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1/f/h23H2 > C1C(N(CC2=CC=CC=C21)C(=O)CC(CC3=CC=CC=C3F)N)C(=O)N > C1[C@H](N(CC2=CC=CC=C21)C(=O)C[C@@H](CC3=CC=CC=C3F)N)C(=O)N $$$$ SDF file of DB04579 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}- 54 53 0 1 0 0 0 0 0999 V2000 8.0622 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3923 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 1 0 0 0 1 46 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 48 1 0 0 0 0 4 18 2 0 0 0 0 5 21 2 0 0 0 0 23 6 1 6 0 0 0 6 49 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 24 2 0 0 0 0 12 9 1 6 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 14 10 1 6 0 0 0 10 21 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 6 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > DB04579 > N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}- > C16H28N2O8 > 376.4021 > 376.1846 > (2S,3S)-2-[[(2S,3R)-2-[[(3S)-4-ethoxy-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid > InChI=1/C16H28N2O8/c1-5-8(3)12(15(23)24)18-14(22)13(9(4)19)17-11(21)7-10(20)16(25)26-6-2/h8-10,12-13,19-20H,5-7H2,1-4H3,(H,17,21)(H,18,22)(H,23,24)/t8-,9+,10-,12-,13-/m0/s1/f/h17-18,23H > CCC(C)C(C(=O)O)NC(=O)C(C(C)O)NC(=O)CC(C(=O)OCC)O > CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)C[C@@H](C(=O)OCC)O $$$$ SDF file of DB04580 1-Methyl-2-quinolone 21 22 0 0 0 0 0 0 0999 V2000 2.0000 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > DB04580 > 1-Methyl-2-quinolone > C10H9NO > 159.1846 > 159.0684 > 1-methylquinolin-2-one > InChI=1/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3 > CN1C(=O)C=CC2=CC=CC=C21 > CN1C(=O)C=CC2=CC=CC=C21 $$$$ SDF file of DB04581 1-benzylimidazole 22 23 0 0 0 0 0 0 0999 V2000 3.7321 1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 2.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 0.1356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 2.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > DB04581 > 1-benzylimidazole > C10H10N2 > 158.1998 > 158.0844 > 1-(phenylmethyl)imidazole > InChI=1/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2 > C1=CC=C(C=C1)CN2C=CN=C2 > C1=CC=C(C=C1)CN2C=CN=C2 $$$$ SDF file of DB04582 IMAZAQUIN 40 42 0 1 0 0 0 0 0999 V2000 3.8253 -2.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4012 -0.1903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 -1.5915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 -0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8067 -0.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8067 1.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7128 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7128 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 0.1965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 0.1506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 -0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.4334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.4334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6709 -2.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7996 -1.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7996 2.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2485 -0.4299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2485 1.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 2.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 19 1 0 0 0 0 2 40 1 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 13 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 34 1 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 6 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > DB04582 > IMAZAQUIN > C17H17N3O3 > 311.3352 > 311.127 > 2-[(4R)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]quinoline-3-carboxylic acid > InChI=1/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1/f/h19,21H > CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C > CC(C)[C@@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C $$$$ SDF file of DB04583 5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLICACID 39 41 0 0 0 0 0 0 0999 V2000 6.3301 -4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 39 1 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 20 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 26 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 11 16 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > DB04583 > 5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLICACID > C20H15NO3 > 317.338 > 317.1052 > 3-carbamoyl-5-(4-phenylphenyl)benzoic acid > InChI=1/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,21,22)(H,23,24)/f/h23H,21H2 > C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=CC(=C3)C(=O)O)C(=O)N > C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=CC(=C3)C(=O)O)C(=O)N $$$$ SDF file of DB04584 Phenyldehydroalanine 21 21 0 0 0 0 0 0 0999 V2000 4.5981 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 18 1 0 0 0 0 M END > DB04584 > Phenyldehydroalanine > C9H9NO2 > 163.1733 > 163.0633 > (Z)-2-amino-3-phenylprop-2-enoic acid > InChI=1/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/b8-6-/f/h11H > C1=CC=C(C=C1)C=C(C(=O)O)N > C1=CC=C(C=C1)\C=C(\C(=O)O)/N $$$$ SDF file of DB04585 DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID 26 25 0 1 0 0 0 0 0999 V2000 9.4651 0.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2035 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 6.4685 -0.6785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.6785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.6065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.7714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.7714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.6065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -0.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 -1.6065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 0.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 13 1 0 0 0 0 3 24 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 8 6 1 6 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M CHG 1 13 -1 M END > DB04585 > DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID > C6H13BNO5- > 189.9821 > 190.0887 > [(E,5S)-5-amino-6-hydroxy-6-oxohex-1-enyl]-trihydroxyboron > InChI=1/C6H13BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h2,4-5,11-13H,1,3,8H2,(H,9,10)/q-1/b4-2+/t5-/m0/s1/f/h9H > [B-](C=CCCC(C(=O)O)N)(O)(O)O > [B-](\C=C\CC[C@@H](C(=O)O)N)(O)(O)O $$$$ SDF file of DB04586 2-bromophenol 13 13 0 0 0 0 0 0 0999 V2000 2.0000 0.3450 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > DB04586 > 2-bromophenol > C6H5BrO > 173.0073 > 171.9524 > 2-bromophenol > InChI=1/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H > C1=CC=C(C(=C1)O)Br > C1=CC=C(C(=C1)O)Br $$$$ SDF file of DB04588 N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE 43 45 0 0 0 0 0 0 0999 V2000 5.4641 -3.1405 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1589 3.1749 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -0.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4898 3.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8280 2.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 0.8074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 0.4473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.3983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9021 3.8440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1863 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 1.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4158 2.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7216 2.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8805 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4647 2.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6237 1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8953 -0.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6749 0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 1.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 0.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 1.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1319 2.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0094 0.2521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 1.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3358 3.4212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2133 1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4917 3.6525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7731 4.4505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.4505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 17 2 0 0 0 0 4 25 2 0 0 0 0 7 28 1 0 0 0 0 7 43 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 27 40 1 0 0 0 0 M END > DB04588 > N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE > C17H15ClN4O5S > 422.8428 > 422.0452 > (3Z)-3-(3-chloro-4-hydroxy-6-oxo-1-cyclohexa-2,4-dienylidene)-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyrazole-4-carboxamide > InChI=1/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,21-22,24H,7H2,(H,20,25)(H2,19,26,27)/b16-11-/f/h20H,19H2 > C1=CC(=CC=C1CNC(=O)C2=CNNC2=C3C=C(C(=CC3=O)O)Cl)S(=O)(=O)N > C1=CC(=CC=C1CNC(=O)C\2=CNN/C2=C\3/C=C(C(=CC3=O)O)Cl)S(=O)(=O)N $$$$ SDF file of DB04590 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETICACID 54 56 0 1 0 0 0 0 0999 V2000 2.8090 -1.0406 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -5.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -3.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -3.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.4594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 4.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 4.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -4.0406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -4.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -4.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -5.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.0406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6750 -1.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -3.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -1.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -2.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -2.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 2.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 -3.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 4.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -3.7591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -4.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -4.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -4.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -5.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -6.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 -0.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -3.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 -1.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8101 1.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 1.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5377 -2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8101 3.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 3.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 1.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6952 -3.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3152 -2.5036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 -3.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8101 4.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 5.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 5.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 10 3 1 1 0 0 0 3 14 1 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 22 1 0 0 0 0 5 48 1 0 0 0 0 6 22 2 0 0 0 0 16 7 1 6 0 0 0 7 21 1 0 0 0 0 7 41 1 0 0 0 0 8 30 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 30 2 0 0 0 0 9 54 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > DB04590 > (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETICACID > C21H24FN3O5 > 417.4308 > 417.17 > (2R)-2-[(4-carbamimidoylphenyl)amino]-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid > InChI=1/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1/f/h23,26H,24H2/b23-20- > CCOC1=CC(=C(C(=C1)C(C(=O)O)NC2=CC=C(C=C2)C(=N)N)F)OC3CCOC3 > CCOC1=CC(=C(C(=C1)[C@H](C(=O)O)NC2=CC=C(C=C2)C(=N)N)F)O[C@@H]3CCOC3 $$$$ SDF file of DB04591 N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE 55 59 0 1 0 0 0 0 0999 V2000 2.4030 1.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -2.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -1.1462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 -1.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2581 -1.0374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8673 -0.8683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.5490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1648 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1648 -4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -4.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6594 -1.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0012 -0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 2.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 3.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 3.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 4.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 5.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 5.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 4.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 3.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 0.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5572 -1.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2474 -1.7389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0448 -3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2848 -3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8548 -5.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4748 -5.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0742 -2.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9364 0.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 18 2 0 0 0 0 6 25 1 0 0 0 0 7 19 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 31 1 0 0 0 0 9 32 2 0 0 0 0 10 31 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 6 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > DB04591 > N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE > C22H23F2N7O > 439.4611 > 439.1932 > N-[2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine > InChI=1/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1/f/h28H > C1CCNC(C1)C(CNC2=NC=CC3=C2N=C(O3)CC4=CC=CC=C4N5C=NC=N5)(F)F > C1CCN[C@H](C1)C(CNC2=NC=CC3=C2N=C(O3)CC4=CC=CC=C4N5C=NC=N5)(F)F $$$$ SDF file of DB04592 3-Bromo-3-buten-1-ol 13 12 0 0 0 0 0 0 0999 V2000 2.0000 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > DB04592 > 3-Bromo-3-buten-1-ol > C4H7BrO > 151.0018 > 149.968 > 3-bromobut-3-en-1-ol > InChI=1/C4H7BrO/c1-4(5)2-3-6/h6H,1-3H2 > C=C(CCO)Br > C=C(CCO)Br $$$$ SDF file of DB04593 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID 78 79 0 1 0 0 0 0 0999 V2000 6.8671 -4.0600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -4.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 -4.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 6.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -2.5600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 -4.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -3.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 -2.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 -3.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 -5.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 -4.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 -5.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 -4.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 2.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 6.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 23 1 0 0 0 0 2 18 2 0 0 0 0 5 24 2 0 0 0 0 6 37 1 0 0 0 0 6 75 1 0 0 0 0 7 37 2 0 0 0 0 16 8 1 1 0 0 0 8 46 1 0 0 0 0 9 18 1 0 0 0 0 20 9 1 1 0 0 0 9 51 1 0 0 0 0 10 24 1 0 0 0 0 10 29 1 0 0 0 0 10 61 1 0 0 0 0 11 27 1 0 0 0 0 11 68 1 0 0 0 0 11 69 1 0 0 0 0 12 27 2 0 0 0 0 12 72 1 0 0 0 0 13 41 1 0 0 0 0 13 76 1 0 0 0 0 13 77 1 0 0 0 0 14 41 2 0 0 0 0 14 78 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 6 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 28 62 1 0 0 0 0 29 32 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 33 2 0 0 0 0 30 65 1 0 0 0 0 31 34 2 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 35 38 1 0 0 0 0 35 70 1 0 0 0 0 36 39 2 0 0 0 0 36 71 1 0 0 0 0 38 40 2 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 40 41 1 0 0 0 0 M END > DB04593 > 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID > C27H37N7O6S > 587.691 > 587.2526 > 3-[[(2R,3R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-5-imino-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]sulfamoylmethyl]benzoic acid > InChI=1/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/t16-,21+,23-/m1/s1/f/h28,30,32-33,37H,29,31H2/b28-22-,30-24- > CCC(C)C(C(=O)NC(CCC(=N)N)C(=O)NCC1=CC=C(C=C1)C(=N)N)NS(=O)(=O)CC2=CC=CC(=C2)C(=O)O > CC[C@@H](C)[C@H](C(=O)N[C@@H](CCC(=N)N)C(=O)NCC1=CC=C(C=C1)C(=N)N)NS(=O)(=O)CC2=CC=CC(=C2)C(=O)O $$$$ SDF file of DB04594 3-hydroxyglutaric acid 18 17 0 0 0 0 0 0 0999 V2000 5.1350 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > DB04594 > 3-hydroxyglutaric acid > C5H8O5 > 148.114 > 148.0372 > 3-hydroxypentanedioic acid > InChI=1/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H > C(C(CC(=O)O)O)C(=O)O > C(C(CC(=O)O)O)C(=O)O $$$$ SDF file of DB04595 (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID BENZYL ESTER 97 99 0 1 0 0 0 0 0999 V2000 14.3309 2.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 5.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0522 2.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2375 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 4.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9695 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1035 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8830 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2375 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5522 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0740 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3714 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2375 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3714 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2375 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3714 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7734 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3714 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1035 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3714 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5054 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 3.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 4.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4495 1.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7049 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5020 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3846 0.2288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5730 0.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7005 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0538 1.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9670 0.8757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3044 2.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8345 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4495 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8480 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7744 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7005 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8345 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3103 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0614 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8345 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6814 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7935 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6404 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4135 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9084 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3294 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1763 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9494 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5973 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2173 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0288 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4273 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 2.9868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0423 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2364 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0423 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2364 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 4.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 3.6153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 4.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 23 2 0 0 0 0 3 28 2 0 0 0 0 4 36 1 0 0 0 0 4 39 1 0 0 0 0 5 34 2 0 0 0 0 6 36 2 0 0 0 0 7 38 2 0 0 0 0 8 14 1 0 0 0 0 8 45 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 58 1 0 0 0 0 18 10 1 1 0 0 0 10 23 1 0 0 0 0 10 62 1 0 0 0 0 21 11 1 1 0 0 0 11 28 1 0 0 0 0 11 66 1 0 0 0 0 26 12 1 1 0 0 0 12 34 1 0 0 0 0 12 74 1 0 0 0 0 35 13 1 6 0 0 0 13 38 1 0 0 0 0 13 86 1 0 0 0 0 14 40 2 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 25 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 63 1 0 0 0 0 25 31 2 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 65 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 36 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 35 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 42 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 42 45 2 0 0 0 0 42 89 1 0 0 0 0 43 46 1 0 0 0 0 43 90 1 0 0 0 0 44 47 2 0 0 0 0 44 91 1 0 0 0 0 45 49 1 0 0 0 0 46 48 2 0 0 0 0 46 92 1 0 0 0 0 47 48 1 0 0 0 0 47 93 1 0 0 0 0 48 94 1 0 0 0 0 49 95 1 0 0 0 0 49 96 1 0 0 0 0 49 97 1 0 0 0 0 M END > DB04595 > (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID BENZYL ESTER > C35H48N6O8 > 680.791 > 680.3534 > phenylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methyl1,2-oxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate > InChI=1/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1/f/h36-40H > CC1=CC(=NO1)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C=CC(=O)OCC3=CC=CC=C3 > CC1=CC(=NO1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)\C=C\C(=O)OCC3=CC=CC=C3 $$$$ SDF file of DB04596 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA-D-GLUCURONIC ACID 51 53 0 1 0 0 0 0 0999 V2000 6.8671 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6270 -2.5347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0364 -1.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0297 -2.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6270 -0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5331 -2.0208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.0298 -2.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5331 -2.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7269 -2.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7269 -0.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0207 0.0137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5679 -2.5808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3377 -3.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4916 -3.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6564 -1.1630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 19 2 1 6 0 0 0 20 2 1 6 0 0 0 3 15 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 23 1 0 0 0 0 5 26 1 0 0 0 0 17 6 1 6 0 0 0 6 42 1 0 0 0 0 18 7 1 6 0 0 0 7 43 1 0 0 0 0 22 8 1 1 0 0 0 8 47 1 0 0 0 0 25 9 1 6 0 0 0 9 48 1 0 0 0 0 10 26 1 0 0 0 0 10 49 1 0 0 0 0 11 28 1 0 0 0 0 11 50 1 0 0 0 0 12 29 1 0 0 0 0 12 51 1 0 0 0 0 13 28 2 0 0 0 0 14 29 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 6 0 0 0 16 21 1 0 0 0 0 16 31 1 1 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 28 1 1 0 0 0 23 39 1 0 0 0 0 24 27 1 1 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > DB04596 > 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA-D-GLUCURONIC ACID > C15H22O14 > 426.3268 > 426.101 > (2S,4aR,6S,7S,8R,8aS)-6-[(2S,3S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][1,3]dioxine-2-carboxylic acid > InChI=1/C15H22O14/c1-15(14(23)24)25-2-3-8(29-15)5(17)7(19)13(26-3)28-9-4(16)6(18)12(22)27-10(9)11(20)21/h3-10,12-13,16-19,22H,2H2,1H3,(H,20,21)(H,23,24)/t3-,4-,5-,6-,7+,8-,9+,10+,12?,13+,15+/m1/s1/f/h20,23H > CC1(OCC2C(O1)C(C(C(O2)OC3C(C(C(OC3C(=O)O)O)O)O)O)O)C(=O)O > C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@@H]([C@@H](O2)O[C@H]3[C@@H]([C@H](C(O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O $$$$ SDF file of DB04597 [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE] 31 32 0 1 0 0 0 0 0999 V2000 6.0290 -0.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4383 0.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4317 -1.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0290 1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9350 -0.1758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4317 -1.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9350 -0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 -0.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 1.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 1.8587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 1.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 -1.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7396 -1.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9698 -0.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 0.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 11 4 1 6 0 0 0 4 28 1 0 0 0 0 12 5 1 6 0 0 0 5 29 1 0 0 0 0 14 6 1 6 0 0 0 6 30 1 0 0 0 0 7 17 1 0 0 0 0 7 31 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 6 0 0 0 10 13 1 0 0 0 0 10 19 1 1 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > DB04597 > [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE] > C9H14O8 > 250.2027 > 250.0689 > (2S,4aR,6R,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid > InChI=1/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1/f/h13H > CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O > C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@@H]([C@@H](O2)O)O)O)C(=O)O $$$$ SDF file of DB04598 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID 18 18 0 0 0 0 0 0 0999 V2000 6.8671 -1.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 M END > DB04598 > 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID > C7H6ClNO3 > 187.5804 > 187.0036 > 2-amino-4-chloro-3-hydroxybenzoic acid > InChI=1/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)/f/h11H > C1=CC(=C(C(=C1C(=O)O)N)O)Cl > C1=CC(=C(C(=C1C(=O)O)N)O)Cl $$$$ SDF file of DB04599 ANIRACETAM, 1-P-ANISOYL-2-PYRROLIDINONE 29 30 0 0 0 0 0 0 0999 V2000 4.8535 0.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 3.3534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 3.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 2.8933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 1.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 2.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > DB04599 > ANIRACETAM, 1-P-ANISOYL-2-PYRROLIDINONE > C12H13NO3 > 219.2365 > 219.0895 > 1-(4-methoxybenzoyl)pyrrolidin-2-one > InChI=1/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 > COC1=CC=C(C=C1)C(=O)N2CCCC2=O > COC1=CC=C(C=C1)C(=O)N2CCCC2=O $$$$ SDF file of DB04600 4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE 40 42 0 1 0 0 0 0 0999 V2000 2.0000 2.9400 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.4400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 5.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5600 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.2764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 1.1424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 -1.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 1.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 3 21 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 23 2 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 27 3 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 24 1 0 0 0 0 17 32 1 0 0 0 0 18 25 2 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 26 2 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 M END > DB04600 > 4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE > C16H13BrN6O3S > 449.2818 > 447.9953 > [2-bromo-4-[[(4-cyanophenyl)-(1,2,4-triazol-4-yl)amino]methyl]phenyl] sulfamate > InChI=1/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)/f/h19H2 > C1=CC(=CC=C1C#N)N(CC2=CC(=C(C=C2)OS(=O)(=O)N)Br)N3C=NN=C3 > C1=CC(=CC=C1C#N)N(CC2=CC(=C(C=C2)OS(=O)(=O)N)Br)N3C=NN=C3 $$$$ SDF file of DB04601 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE 40 42 0 1 0 0 0 0 0999 V2000 3.4030 4.4400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 3.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 5.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 0.2764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 1.1424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -0.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0435 -1.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6448 1.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 2 20 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 26 3 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 17 24 2 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 M END > DB04601 > 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE > C16H14N6O3S > 370.3858 > 370.0848 > [4-[[(4-cyanophenyl)-(1,2,4-triazol-4-yl)amino]methyl]phenyl] sulfamate > InChI=1/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)/f/h18H2 > C1=CC(=CC=C1CN(C2=CC=C(C=C2)C#N)N3C=NN=C3)OS(=O)(=O)N > C1=CC(=CC=C1CN(C2=CC=C(C=C2)C#N)N3C=NN=C3)OS(=O)(=O)N $$$$ SDF file of DB04602 PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE 44 46 0 1 0 0 0 0 0999 V2000 8.4752 2.6846 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 1.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 2.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 1.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 3.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 3.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 3.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 2.2308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4025 1.4228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9889 0.6128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9423 1.9202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 0.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.6377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 3.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 3.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -3.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -4.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 1.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8512 3.0178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 15 3 1 6 0 0 0 3 34 1 0 0 0 0 4 18 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 16 8 1 1 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 14 9 1 6 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 20 2 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 23 2 0 0 0 0 12 22 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 1 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > DB04602 > PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE > C12H19N6O6P > 374.2896 > 374.1104 > [(2S,3S,4R,5R)-3-amino-5-(6-dimethylaminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/t6-,7-,9-,12-/m1/s1/f/h20-21H > CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)O)N)O > CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)N)O $$$$ SDF file of DB04604 5-IODOTUBERCIDIN 33 35 0 1 0 0 0 0 0999 V2000 4.9889 3.4287 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.4025 -0.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 -1.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 -3.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.0818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9405 -0.3892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9423 -1.3892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9917 -1.6999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6844 -2.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 0.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4934 -0.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -1.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -1.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -2.3613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 -3.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 1.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3154 -0.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 -1.7224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 -3.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 11 3 1 6 0 0 0 3 28 1 0 0 0 0 12 4 1 6 0 0 0 4 29 1 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 10 6 1 1 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 15 2 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 20 2 0 0 0 0 9 19 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 1 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 20 31 1 0 0 0 0 M END > DB04604 > 5-IODOTUBERCIDIN > C11H13IN4O4 > 392.1498 > 391.9981 > (2R,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol > InChI=1/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1/f/h13H2 > C1=C(C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)I > C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CN=C2N)I $$$$ SDF file of DB04605 5-Aminoisoquinoline 19 20 0 0 0 0 0 0 0999 V2000 2.8660 -1.3623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 10 2 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > DB04605 > 5-Aminoisoquinoline > C9H8N2 > 144.1732 > 144.0687 > isoquinolin-5-amine > InChI=1/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2 > C1=CC2=C(C=CN=C2)C(=C1)N > C1=CC2=C(C=CN=C2)C(=C1)N $$$$ SDF file of DB04606 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) 82 84 0 1 0 0 0 0 0999 V2000 9.0744 3.0017 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7887 -0.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 2.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8187 3.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0349 1.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8137 -2.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7422 2.2574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0779 0.7688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.4593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3921 -0.5136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4601 -3.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0205 -3.0783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7313 -4.2351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4315 1.3069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4530 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7457 0.0245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0994 0.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4351 -0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4065 3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7242 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1029 -1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7172 4.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3706 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7923 -2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0384 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0169 -0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7278 -2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6848 -1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3956 -2.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3741 -2.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0420 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0175 1.7684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 1.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 1.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1391 -0.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3489 2.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2705 1.3581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0525 -1.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8881 -0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 -2.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 3.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8596 4.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6498 -1.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4855 -1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1995 -1.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 4.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9098 5.2859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3065 4.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8969 0.0203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1393 0.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.6295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.6295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0668 -3.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2675 -3.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2096 -0.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1211 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2915 -1.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2030 -3.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.6915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2131 -2.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4345 -3.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1454 -4.6965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 25 1 0 0 0 0 2 20 2 0 0 0 0 5 29 1 0 0 0 0 5 35 1 0 0 0 0 6 26 2 0 0 0 0 7 33 2 0 0 0 0 15 8 1 1 0 0 0 8 48 1 0 0 0 0 19 9 1 6 0 0 0 9 20 1 0 0 0 0 9 49 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 10 53 1 0 0 0 0 11 26 1 0 0 0 0 11 32 1 0 0 0 0 11 61 1 0 0 0 0 12 33 1 0 0 0 0 12 71 1 0 0 0 0 12 72 1 0 0 0 0 13 43 1 0 0 0 0 13 80 1 0 0 0 0 13 81 1 0 0 0 0 14 43 2 0 0 0 0 14 82 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 19 47 1 0 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 54 1 0 0 0 0 25 31 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 33 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 30 60 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 34 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 42 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 39 1 0 0 0 0 37 73 1 0 0 0 0 38 40 2 0 0 0 0 38 74 1 0 0 0 0 39 41 2 0 0 0 0 39 75 1 0 0 0 0 40 41 1 0 0 0 0 40 76 1 0 0 0 0 41 43 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 M END > DB04606 > 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) > C29H39N7O6S > 613.7283 > 613.2683 > (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide > InChI=1/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1/f/h31,34-35H,30,32H2/b31-27- > CCCOC1=CC2=C(C=C1)NC=C2CC(C(=O)NC(CCC(=O)N)C(=O)NCC3=CC=C(C=C3)C(=N)N)NS(=O)(=O)CC > CCCOC1=CC2=C(C=C1)NC=C2C[C@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NCC3=CC=C(C=C3)C(=N)N)NS(=O)(=O)CC $$$$ SDF file of DB04607 PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE 44 47 0 0 0 0 0 0 0999 V2000 4.5981 0.4335 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4335 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.7260 -2.0306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 -2.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5920 -1.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 1.4335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.6288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2260 -2.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 1.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2260 0.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2260 -1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2260 0.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 -0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7260 -0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2260 -1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 2.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0360 1.9705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5360 1.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1060 -0.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3460 -0.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9160 -1.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8460 -2.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9160 -3.4335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 40 1 0 0 0 0 29 30 1 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 M END > DB04607 > PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE > C20H14Cl2N4O3S > 461.3212 > 460.0164 > 4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino]benzenesulfonamide > InChI=1/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)/f/h23H2 > C1=CC(=C(C(=C1)Cl)C(=O)C2=CN3C=C(N=C3C=C2)NC4=CC=C(C=C4)S(=O)(=O)N)Cl > C1=CC(=C(C(=C1)Cl)C(=O)C2=CN3C=C(N=C3C=C2)NC4=CC=C(C=C4)S(=O)(=O)N)Cl $$$$ SDF file of DB04608 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE 37 41 0 0 0 0 0 0 0999 V2000 2.8929 -1.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 2.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 -3.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6189 -0.6052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 0.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 -0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 -1.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2138 -1.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -2.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 2.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6503 -2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -3.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 3.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 3.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 4.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 4.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 4.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 1.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2256 -0.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -2.1673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 -2.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 -3.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 2.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 2.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 4.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 4.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 5.1819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 -4.5619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 3 37 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 27 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 26 1 0 0 0 0 16 19 2 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 20 31 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 22 24 2 0 0 0 0 22 33 1 0 0 0 0 23 25 2 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 M END > DB04608 > 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE > C20H12N2O3 > 328.3209 > 328.0848 > 9-hydroxy-4-phenyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione > InChI=1/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)/f/h22H > C1=CC=C(C=C1)C2=CC3=C(C4=C(N3)C=CC(=C4)O)C5=C2C(=O)NC5=O > C1=CC=C(C=C1)C2=CC3=C(C4=C(N3)C=CC(=C4)O)C5=C2C(=O)NC5=O $$$$ SDF file of DB04609 INHIBITOR Q8467 OF DUPONT MERCK 79 84 0 1 0 0 0 0 0999 V2000 12.5851 -2.7293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 1.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 0.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1582 -1.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9395 -1.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5989 0.0863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4754 -1.3225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8055 -2.8225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7761 -1.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8686 1.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6016 1.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6461 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 0.8681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9754 0.8681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3519 0.0863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5745 -0.8886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3764 -0.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4093 1.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7926 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4754 -2.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8460 2.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 -1.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3414 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8488 2.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2799 3.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 -1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 -0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 -2.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3414 -3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2855 3.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7165 4.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 4.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 -1.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0735 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 -4.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0735 -3.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9395 -2.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6716 -2.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2543 -1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7543 -1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2490 1.2876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8845 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0959 1.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0268 2.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7232 2.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1890 0.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6047 -0.3104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5915 0.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 0.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 -0.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6439 -1.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8531 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9127 1.4072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 -1.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -2.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2634 -2.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 -2.2149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9233 1.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 0.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5798 1.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8981 3.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 -2.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 0.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 -1.7025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 -4.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 3.3005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9856 4.8811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 -1.7915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 4.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 -4.9425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 -0.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6104 -4.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8055 -3.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8709 -2.0509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0064 -0.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 15 2 1 1 0 0 0 2 61 1 0 0 0 0 16 3 1 6 0 0 0 3 62 1 0 0 0 0 4 18 2 0 0 0 0 5 40 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 77 1 0 0 0 0 9 41 2 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 1 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 20 1 6 0 0 0 17 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 23 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 24 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 63 1 0 0 0 0 26 32 2 0 0 0 0 26 64 1 0 0 0 0 27 34 1 0 0 0 0 27 65 1 0 0 0 0 28 35 2 0 0 0 0 28 66 1 0 0 0 0 29 36 1 0 0 0 0 29 67 1 0 0 0 0 30 37 2 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 33 73 1 0 0 0 0 34 38 2 0 0 0 0 34 71 1 0 0 0 0 35 38 1 0 0 0 0 35 72 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 42 43 2 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 M END > DB04609 > INHIBITOR Q8467 OF DUPONT MERCK > C34H36N4O4S > 596.739 > 596.2457 > 3-[[(4R,5S,6S,7R)-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1,3-diazepan-1-yl]methyl]-N-(1,3-thiazol-2-yl)benzamide > InChI=1/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1/f/h36H > C1CC1CN2C(C(C(C(N(C2=O)CC3=CC=CC(=C3)C(=O)NC4=NC=CS4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6 > C1CC1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=CC(=C3)C(=O)NC4=NC=CS4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6 $$$$ SDF file of DB04610 7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin 42 44 0 1 0 0 0 0 0999 V2000 5.6340 1.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1144 1.9956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1260 -1.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0321 0.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8962 -1.0631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.5390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5000 -0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1260 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0321 -0.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 0.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.3269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -1.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -2.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -1.6171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 0.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 1.0687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1188 -1.6936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 2.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8938 -1.6831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4343 -0.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 37 1 0 0 0 0 2 17 2 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 10 2 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 5 34 1 0 0 0 0 6 17 1 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 6 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > DB04610 > 7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin > C16H19N5O2 > 313.3544 > 313.1539 > (7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-1,8-dihydropteridin-4-one > InChI=1/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1/f/h19,21H,17H2 > CC1(C(=NC2=C(N1)NC(=NC2=O)N)CO)CCC3=CC=CC=C3 > C[C@@]1(C(=NC2=C(N1)NC(=NC2=O)N)CO)CCC3=CC=CC=C3 $$$$ SDF file of DB04612 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE 81 84 0 1 0 0 0 0 0999 V2000 2.1810 -2.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 0.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 1.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 -2.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 -0.3109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 1.7769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7231 -0.3620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1605 -1.3912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 0.2769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4598 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -1.2619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7688 -1.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7721 -0.6710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5641 -1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 2.7769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2688 3.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 3.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -2.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5423 -1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5860 -1.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 4.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 4.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 4.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4663 -1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8948 2.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8948 4.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4173 -0.7221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8009 3.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8009 4.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -3.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6252 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -4.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -4.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -4.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1115 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8213 0.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 -0.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 0.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 -1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 -1.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 -1.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 -1.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 2.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6718 1.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 3.3846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 2.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9627 -2.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -3.2337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 -2.4984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6712 -1.2506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1487 -1.9859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4134 -2.4635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 -2.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 -1.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7149 -0.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 4.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 4.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8520 0.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 5.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 5.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8877 2.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8877 5.4315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2884 -1.3285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3366 2.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3366 4.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -2.5874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -3.7287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7541 0.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2317 0.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 0.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0315 -1.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 -4.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -5.2086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -5.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9199 -0.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7012 -0.8906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3031 -1.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 1 26 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 27 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 17 6 1 6 0 0 0 6 48 1 0 0 0 0 13 7 1 1 0 0 0 7 27 1 0 0 0 0 7 62 1 0 0 0 0 30 8 1 6 0 0 0 8 39 1 0 0 0 0 8 75 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 1 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 25 1 0 0 0 0 19 28 2 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 29 2 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 65 1 0 0 0 0 29 32 1 0 0 0 0 29 66 1 0 0 0 0 30 35 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 36 1 0 0 0 0 33 70 1 0 0 0 0 34 37 2 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 76 1 0 0 0 0 37 38 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 M END > DB04612 > N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE > C31H42N4O4 > 534.6896 > 534.3206 > (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-methylaminopropanoyl]amino]butanoyl]-4-(phenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide > InChI=1/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1/f/h33-34H > CC(C(=O)NC(C(=O)N1CC(CC1C(=O)NC2CCCC3=CC=CC=C23)OC4=CC=CC=C4)C(C)(C)C)NC > C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]2CCCC3=CC=CC=C23)OC4=CC=CC=C4)C(C)(C)C)NC $$$$ SDF file of DB04613 (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID ETHYL ESTER 94 95 0 1 0 0 0 0 0999 V2000 7.2828 -6.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1928 -3.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5494 -0.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 2.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -1.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -3.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0926 4.7767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5222 7.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 -6.7839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 -2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9671 -1.0955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7360 1.4361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5103 4.0722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 -5.2451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6105 -4.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0227 -5.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 -3.5225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7137 -6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 -6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3739 -2.0090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3684 -2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1482 0.6271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7861 -2.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 -3.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 -3.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5549 -0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9170 3.1587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1873 -3.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7696 -3.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9115 3.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 2.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 -0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 1.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3183 2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4993 3.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -2.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6913 5.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7132 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1913 6.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6086 6.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 -4.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0412 -4.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1245 -4.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -5.1162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -4.6285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9516 -2.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 -6.7331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1473 -5.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7383 -1.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 -7.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9700 -1.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3251 -1.4951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 -2.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 0.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1585 -2.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5371 0.7964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3505 -1.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8448 -3.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3526 1.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2814 3.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5471 2.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6889 -4.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8229 -4.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6858 -3.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8345 -2.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3863 -3.1964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7048 -3.7482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0675 -0.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 -0.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 0.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1805 1.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4947 2.2116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3133 1.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 -2.0029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8937 4.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7519 1.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5704 1.5742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8847 2.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0009 3.4987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8637 4.3647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9977 4.2276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2524 5.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8079 6.7256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 -1.5318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -2.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0717 7.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -0.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -0.7205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 0.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 23 2 0 0 0 0 3 27 2 0 0 0 0 4 32 2 0 0 0 0 5 38 1 0 0 0 0 5 43 1 0 0 0 0 6 38 2 0 0 0 0 7 39 2 0 0 0 0 8 42 1 0 0 0 0 8 44 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 55 1 0 0 0 0 17 10 1 1 0 0 0 10 23 1 0 0 0 0 10 58 1 0 0 0 0 20 11 1 1 0 0 0 11 27 1 0 0 0 0 11 62 1 0 0 0 0 22 12 1 6 0 0 0 12 32 1 0 0 0 0 12 64 1 0 0 0 0 28 13 1 1 0 0 0 13 39 1 0 0 0 0 13 80 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 26 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 22 59 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 60 1 0 0 0 0 25 33 1 0 0 0 0 25 34 1 0 0 0 0 25 61 1 0 0 0 0 26 35 2 0 0 0 0 26 63 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 28 65 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 31 66 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 38 1 0 0 0 0 35 79 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 41 44 2 0 0 0 0 41 87 1 0 0 0 0 42 88 1 0 0 0 0 43 45 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 44 91 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 M END > DB04613 > (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID ETHYL ESTER > C32H49N5O8 > 631.7602 > 631.3581 > ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(furan-3-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate > InChI=1/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1/f/h33-37H > CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C2=COC=C2 > CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C2=COC=C2 $$$$ SDF file of DB04614 (R)-tacrine(10)-hupyridone 81 85 0 1 0 0 0 0 0999 V2000 13.3775 6.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 3.7003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6456 6.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.2997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -7.2997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 4.7003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9621 5.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9742 6.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7623 5.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8861 6.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7738 6.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -5.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -5.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -7.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -6.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6224 4.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -5.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -5.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4942 5.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5057 6.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -6.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -5.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -7.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -5.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -6.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3997 4.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3525 5.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7463 4.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3621 6.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7719 6.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4981 7.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2961 7.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 3.3903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7841 3.7829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3856 3.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6067 2.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2082 1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 2.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 1.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -4.7861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -4.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -5.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -5.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -7.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -6.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 0.8079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 0.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -7.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -7.8134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 0.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 0.7829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6153 4.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 -0.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 -1.3823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6527 7.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -1.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 -0.7171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -2.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -2.8823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 -2.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 -2.2171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -3.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -4.3823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -3.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0275 4.8883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -4.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -7.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -5.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -7.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 2 0 0 0 0 6 2 1 6 0 0 0 2 12 1 0 0 0 0 2 45 1 0 0 0 0 3 11 1 0 0 0 0 3 32 1 0 0 0 0 3 67 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 4 76 1 0 0 0 0 5 21 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 14 25 2 0 0 0 0 15 19 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 22 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 22 24 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 31 2 0 0 0 0 23 64 1 0 0 0 0 24 26 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 28 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 29 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 31 32 1 0 0 0 0 31 77 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 78 1 0 0 0 0 35 37 1 0 0 0 0 35 79 1 0 0 0 0 36 37 2 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 M END > DB04614 > (R)-tacrine(10)-hupyridone > C32H44N4O > 500.718 > 500.3515 > (5R)-5-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one > InChI=1/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m1/s1/f/h34,36H > C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCCCCCCCCNC4CCCC5=C4C=CC(=O)N5 > C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCCCCCCCCN[C@@H]4CCCC5=C4C=CC(=O)N5 $$$$ SDF file of DB04615 (S)-tacrine(10)-hupyridone 81 85 0 1 0 0 0 0 0999 V2000 13.3775 6.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 3.7003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6456 6.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.2997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -7.2997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 4.7003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9621 5.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9742 6.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7623 5.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8861 6.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7738 6.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -5.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -5.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -7.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -6.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6224 4.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -5.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -5.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4942 5.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5057 6.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -6.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -5.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -7.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -5.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -6.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3997 4.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3525 5.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7463 4.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3621 6.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7719 6.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4981 7.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2961 7.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 3.3903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7841 3.7829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3856 3.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6067 2.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2082 1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 2.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 1.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -4.7861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -4.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -5.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -5.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -7.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -6.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 0.8079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 0.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -7.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -7.8134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 0.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 0.7829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6153 4.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 -0.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 -1.3823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6527 7.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -1.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 -0.7171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -2.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -2.8823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 -2.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 -2.2171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -3.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -4.3823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -3.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0275 4.8883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -4.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -7.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -5.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -7.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 2 0 0 0 0 6 2 1 1 0 0 0 2 12 1 0 0 0 0 2 45 1 0 0 0 0 3 11 1 0 0 0 0 3 32 1 0 0 0 0 3 67 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 4 76 1 0 0 0 0 5 21 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 14 25 2 0 0 0 0 15 19 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 22 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 22 24 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 31 2 0 0 0 0 23 64 1 0 0 0 0 24 26 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 28 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 29 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 31 32 1 0 0 0 0 31 77 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 78 1 0 0 0 0 35 37 1 0 0 0 0 35 79 1 0 0 0 0 36 37 2 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 M END > DB04615 > (S)-tacrine(10)-hupyridone > C32H44N4O > 500.718 > 500.3515 > (5S)-5-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one > InChI=1/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m0/s1/f/h34,36H > C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCCCCCCCCNC4CCCC5=C4C=CC(=O)N5 > C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCCCCCCCCN[C@H]4CCCC5=C4C=CC(=O)N5 $$$$ SDF file of DB04616 TACRINE(8)-4-AMINOQUINOLINE 70 74 0 0 0 0 0 0 0999 V2000 4.6660 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -6.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 6.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -4.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -6.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -4.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -6.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7561 4.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7561 6.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -3.7363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -3.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -4.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -4.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -6.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -5.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -6.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -6.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -6.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -4.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -6.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7490 3.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7490 6.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1979 4.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1979 6.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 1 49 1 0 0 0 0 2 10 2 0 0 0 0 2 18 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 3 64 1 0 0 0 0 4 29 1 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 23 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 58 1 0 0 0 0 22 25 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 2 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 65 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 32 34 1 0 0 0 0 32 68 1 0 0 0 0 33 34 2 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > DB04616 > TACRINE(8)-4-AMINOQUINOLINE > C30H36N4 > 452.6336 > 452.294 > N'-quinolin-4-yl-N-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine > InChI=1/C30H36N4/c1(3-11-20-31-27-19-22-32-26-16-8-5-13-23(26)27)2-4-12-21-33-30-24-14-6-9-17-28(24)34-29-18-10-7-15-25(29)30/h5-6,8-9,13-14,16-17,19,22H,1-4,7,10-12,15,18,20-21H2,(H,31,32)(H,33,34)/f/h31,33H > C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCCCCCCNC4=CC=NC5=CC=CC=C54 > C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCCCCCCNC4=CC=NC5=CC=CC=C54 $$$$ SDF file of DB04617 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM 57 59 0 0 0 0 0 0 0999 V2000 4.6660 -4.7085 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6660 -1.7085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 4.7915 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8000 -3.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -4.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -4.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -4.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -4.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -3.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -4.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 4.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -2.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -2.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -3.2937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -2.6040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -5.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -5.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -4.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -4.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -5.3285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -1.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -1.1008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -1.7911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 0.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 -0.3161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -0.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 0.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 1.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 1.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 1.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 1.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 3.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 2.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -2.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -5.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 3.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 2.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 4.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 4.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -4.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3062 4.2546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6862 5.3285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 5.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 12 1 0 0 0 0 1 33 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 2 34 1 0 0 0 0 3 24 1 0 0 0 0 3 55 1 0 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 54 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 M CHG 2 1 1 3 1 M END > DB04617 > (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM > C21H33N3+2 > 327.5068 > 327.2674 > 8-(1,2,3,4-tetrahydroacridin-10-ium-9-ylamino)octylazanium > InChI=1/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)/p+2/fC21H33N3/h22-24H/q+2 > C1CCC2=[NH+]C3=CC=CC=C3C(=C2C1)NCCCCCCCC[NH3+] > C1CCC2=[NH+]C3=CC=CC=C3C(=C2C1)NCCCCCCCC[NH3+] $$$$ SDF file of DB04618 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE 129134 0 1 0 0 0 0 0999 V2000 12.0632 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0632 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7953 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6613 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7953 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5273 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9292 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5273 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3933 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1254 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8172 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5772 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9303 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3187 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7172 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7963 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1982 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9303 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7269 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9303 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5284 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 35 1 0 0 0 0 35 2 1 1 0 0 0 38 2 1 1 0 0 0 39 3 1 1 0 0 0 45 3 1 6 0 0 0 4 41 1 0 0 0 0 4 47 1 0 0 0 0 5 45 1 0 0 0 0 5 50 1 0 0 0 0 31 6 1 6 0 0 0 6 92 1 0 0 0 0 47 7 1 1 0 0 0 52 7 1 6 0 0 0 34 8 1 1 0 0 0 8100 1 0 0 0 0 46 9 1 6 0 0 0 55 9 1 6 0 0 0 36 10 1 1 0 0 0 10102 1 0 0 0 0 37 11 1 6 0 0 0 11107 1 0 0 0 0 40 12 1 6 0 0 0 12110 1 0 0 0 0 44 13 1 1 0 0 0 13112 1 0 0 0 0 14 55 1 0 0 0 0 14 63 1 0 0 0 0 49 15 1 1 0 0 0 15113 1 0 0 0 0 48 16 1 6 0 0 0 16114 1 0 0 0 0 17 57 1 0 0 0 0 17 64 1 0 0 0 0 18 53 1 0 0 0 0 18120 1 0 0 0 0 54 19 1 1 0 0 0 19119 1 0 0 0 0 20 56 1 0 0 0 0 20121 1 0 0 0 0 58 21 1 6 0 0 0 21122 1 0 0 0 0 59 22 1 6 0 0 0 22123 1 0 0 0 0 23 60 1 0 0 0 0 23125 1 0 0 0 0 61 24 1 1 0 0 0 24124 1 0 0 0 0 62 25 1 6 0 0 0 25126 1 0 0 0 0 64 26 1 6 0 0 0 26127 1 0 0 0 0 27 65 1 0 0 0 0 27128 1 0 0 0 0 28 66 1 0 0 0 0 28129 1 0 0 0 0 30 29 1 1 0 0 0 32 29 1 1 0 0 0 29 74 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 30 67 1 0 0 0 0 31 34 1 0 0 0 0 31 68 1 0 0 0 0 32 36 1 0 0 0 0 32 42 1 0 0 0 0 32 69 1 0 0 0 0 33 51 1 6 0 0 0 33 70 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 37 1 0 0 0 0 36 73 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 76 1 0 0 0 0 39 43 1 0 0 0 0 39 77 1 0 0 0 0 40 44 1 0 0 0 0 40 78 1 0 0 0 0 41 53 1 6 0 0 0 41 79 1 0 0 0 0 42 43 2 0 0 0 0 42 80 1 0 0 0 0 43 56 1 0 0 0 0 44 47 1 0 0 0 0 44 81 1 0 0 0 0 45 48 1 0 0 0 0 45 82 1 0 0 0 0 46 49 1 0 0 0 0 46 50 1 0 0 0 0 46 83 1 0 0 0 0 47 84 1 0 0 0 0 48 49 1 0 0 0 0 48 86 1 0 0 0 0 49 85 1 0 0 0 0 50 60 1 1 0 0 0 50 87 1 0 0 0 0 51 88 1 0 0 0 0 51 89 1 0 0 0 0 51 90 1 0 0 0 0 52 54 1 0 0 0 0 52 57 1 0 0 0 0 52 91 1 0 0 0 0 53 93 1 0 0 0 0 53 94 1 0 0 0 0 54 59 1 0 0 0 0 54 95 1 0 0 0 0 55 58 1 0 0 0 0 55 96 1 0 0 0 0 56 98 1 0 0 0 0 56 99 1 0 0 0 0 57 65 1 1 0 0 0 57 97 1 0 0 0 0 58 61 1 0 0 0 0 58101 1 0 0 0 0 59 64 1 0 0 0 0 59103 1 0 0 0 0 60104 1 0 0 0 0 60105 1 0 0 0 0 61 62 1 0 0 0 0 61106 1 0 0 0 0 62 63 1 0 0 0 0 62108 1 0 0 0 0 63 66 1 1 0 0 0 63109 1 0 0 0 0 64111 1 0 0 0 0 65115 1 0 0 0 0 65116 1 0 0 0 0 66117 1 0 0 0 0 66118 1 0 0 0 0 M END > DB04618 > 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE > C37H63NO28 > 969.886 > 969.3537 > (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[[(1R,4S,5S,6R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)-1-cyclohex-2-enyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C37H63NO28/c1-8-15(18(46)25(53)34(58-8)64-31-13(6-42)62-37(28(56)23(31)51)65-30-12(5-41)59-33(57)24(52)21(30)49)38-10-2-9(3-39)29(20(48)16(10)44)63-36-27(55)22(50)32(14(7-43)61-36)66-35-26(54)19(47)17(45)11(4-40)60-35/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36-,37-/m1/s1 > CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)CO > C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)CO $$$$ SDF file of DB04619 ACETOPHENONE 17 17 0 0 0 0 0 0 0999 V2000 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > DB04619 > ACETOPHENONE > C8H8O > 120.1485 > 120.0575 > 1-phenylethanone > InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 > CC(=O)C1=CC=CC=C1 > CC(=O)C1=CC=CC=C1 $$$$ SDF file of DB04620 Cycloleucine 20 20 0 0 0 0 0 0 0999 V2000 4.7867 0.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3854 1.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 0.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 -0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 -0.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 -0.9318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 -0.9318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 -0.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 -1.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -2.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 -2.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 -1.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 1.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1511 1.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > DB04620 > Cycloleucine > C6H11NO2 > 129.157 > 129.079 > 1-aminocyclopentane-1-carboxylic acid > InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H > C1CCC(C1)(C(=O)O)N > C1CCC(C1)(C(=O)O)N $$$$ SDF file of DB04622 N-ACETYLHISTAMINE 22 22 0 0 0 0 0 0 0999 V2000 6.7985 1.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.8331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.7058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 0.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 0.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -1.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0577 -0.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 0.6622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 0.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 -0.8006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 1.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.4369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5471 -0.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 0.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7659 -0.4237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END > DB04622 > N-ACETYLHISTAMINE > C7H11N3O > 153.1817 > 153.0902 > N-[2-(3H-imidazol-4-yl)ethyl]acetamide > InChI=1/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)/f/h9-10H > CC(=O)NCCC1=CN=CN1 > CC(=O)NCCC1=CN=CN1 $$$$ SDF file of DB04623 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE 85 90 0 1 0 0 0 0 0999 V2000 6.1391 -5.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2029 -3.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 -0.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4189 -6.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 3.1634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 1.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 5.3335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1151 -1.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 -6.1076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2863 1.5811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -3.6241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3364 -4.5752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5274 -5.1630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9242 -1.8641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6151 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -4.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5119 -1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8752 -2.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1052 -0.1415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3424 -2.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 -6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -4.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6930 0.6675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6184 -1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6875 0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4105 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5694 -1.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2753 1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1536 0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3126 -1.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4772 2.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1047 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8686 2.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2698 1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4564 3.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8576 2.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4509 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 3.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8773 4.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1728 6.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 6.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6397 -3.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9842 -4.1058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -5.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0260 -0.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9426 -1.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1151 -0.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5841 -2.7205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3638 -2.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 -1.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 -6.6098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7408 -0.6431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -2.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -5.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0574 1.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -2.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -4.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2448 0.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5166 -0.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 0.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6507 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8208 -0.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6983 -2.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0247 0.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9022 -1.3354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5654 0.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2520 2.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5220 0.7011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2042 3.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4742 2.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8153 3.4916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 3.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1768 3.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4733 4.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1491 5.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 6.1571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4446 6.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 7.2802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 6.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 18 2 0 0 0 0 22 3 1 6 0 0 0 3 65 1 0 0 0 0 4 24 2 0 0 0 0 5 36 1 0 0 0 0 5 43 1 0 0 0 0 6 36 2 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 8 52 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 9 56 1 0 0 0 0 26 10 1 1 0 0 0 10 36 1 0 0 0 0 10 66 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 6 0 0 0 11 16 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 1 0 0 0 13 17 1 0 0 0 0 13 49 1 1 0 0 0 14 18 1 0 0 0 0 14 19 1 1 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 25 2 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 27 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 23 28 1 0 0 0 0 23 58 1 0 0 0 0 25 29 1 0 0 0 0 25 59 1 0 0 0 0 26 30 1 0 0 0 0 26 60 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 33 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 34 1 0 0 0 0 31 67 1 0 0 0 0 32 35 2 0 0 0 0 32 68 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 37 2 0 0 0 0 34 69 1 0 0 0 0 35 37 1 0 0 0 0 35 70 1 0 0 0 0 37 71 1 0 0 0 0 38 40 1 0 0 0 0 38 72 1 0 0 0 0 39 41 2 0 0 0 0 39 73 1 0 0 0 0 40 42 2 0 0 0 0 40 74 1 0 0 0 0 41 42 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 43 44 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 44 79 1 0 0 0 0 44 80 1 0 0 0 0 45 46 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 46 83 1 0 0 0 0 46 84 1 0 0 0 0 46 85 1 0 0 0 0 M END > DB04623 > 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE > C36H39N3O7 > 625.7108 > 625.2788 > 2-ethoxyethyl N-[(2S,3S)-4-[(2S)-4-[(3aS,4R,8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[3,2-d][1,3]oxazol-4-yl]-3-oxo-2-(phenylmethyl)-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate > InChI=1/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/t28-,29-,30+,31+,32-,36-/m0/s1/f/h38-39H > CCOCCOC(=O)NC(CC1=CC=CC=C1)C(CC2(C(=O)C(=CN2)C3C4C(C5=CC=CC=C35)NC(=O)O4)CC6=CC=CC=C6)O > CCOCCOC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@]2(C(=O)C(=CN2)[C@@H]3[C@H]4[C@@H](C5=CC=CC=C35)NC(=O)O4)CC6=CC=CC=C6)O $$$$ SDF file of DB04624 DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME) 52 54 0 1 0 0 0 0 0999 V2000 8.1923 2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9243 2.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 2.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0564 -1.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 2.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -1.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3321 1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.6192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3321 0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7961 1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6602 1.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1923 -1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0525 -2.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 1.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6674 0.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4645 0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4639 1.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3995 0.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1965 0.6491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8063 -0.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4105 0.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7280 2.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9723 1.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1960 1.9379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3482 2.1616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4601 2.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 2.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.4212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 2.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4325 -2.9367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0502 -3.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6725 -2.9415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 1 40 1 0 0 0 0 2 12 1 0 0 0 0 2 44 1 0 0 0 0 3 15 1 0 0 0 0 3 46 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 27 1 0 0 0 0 6 30 1 0 0 0 0 7 25 1 0 0 0 0 7 49 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 35 1 0 0 0 0 18 24 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 27 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > DB04624 > DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME) > C22H22O8 > 414.4053 > 414.1315 > methyl 2-[3-[(1R)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]acetate > InChI=1/C22H22O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,11,15,23-25,28H,3,8-9H2,1-2H3/t11?,15-/m1/s1 > CCC(CC(C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)OC)O)O > CCC(C[C@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)OC)O)O $$$$ SDF file of DB04626 Apramycin 78 81 0 1 0 0 0 0 0999 V2000 7.7610 -1.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 -1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 -2.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7876 -4.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 1.0372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2593 -2.0177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5157 -5.0110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.0131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 0.5131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -0.9869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7610 1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6671 0.5339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6671 -0.5077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.5131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5273 -2.0110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3914 -2.5144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6594 -2.5077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6555 -3.5077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3875 -3.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5196 -4.0110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 2.0131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 2.5131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 3.5131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 4.0131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 3.5131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8609 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8609 1.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 1.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1546 1.5268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6635 1.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -0.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9916 -1.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3938 -1.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1212 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1198 -3.1956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9985 -3.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5974 -4.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0553 -4.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5288 1.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.8931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.1331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 4.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 3.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2617 -1.3977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7951 -2.3298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9776 -5.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0515 -5.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 -2.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -1.9869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -1.9869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7852 -4.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 4.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 4.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 5.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 3.8231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 23 3 1 1 0 0 0 25 3 1 6 0 0 0 24 4 1 1 0 0 0 31 4 1 6 0 0 0 19 5 1 6 0 0 0 5 59 1 0 0 0 0 6 31 1 0 0 0 0 6 35 1 0 0 0 0 27 7 1 1 0 0 0 7 67 1 0 0 0 0 28 8 1 6 0 0 0 8 71 1 0 0 0 0 32 9 1 6 0 0 0 9 76 1 0 0 0 0 33 10 1 1 0 0 0 10 77 1 0 0 0 0 11 37 1 0 0 0 0 11 78 1 0 0 0 0 21 12 1 6 0 0 0 12 36 1 0 0 0 0 12 54 1 0 0 0 0 22 13 1 1 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 26 14 1 1 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 30 15 1 1 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 34 16 1 6 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 1 0 0 0 18 20 1 0 0 0 0 18 39 1 6 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 37 1 1 0 0 0 35 62 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 M END > DB04626 > Apramycin > C21H41N5O11 > 539.5771 > 539.2803 > (2R,3R,4S,5S,6S)-2-[[(2S,3R,4aS,6R,7S,8R,8aR)-3-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-8-hydroxy-7-methylamino-2,3,4,4a,6,7,8,8a-octahydropyrano[2,3-e]pyran-6-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol > InChI=1/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1 > CNC1C(C2C(CC(C(O2)OC3C(CC(C(C3O)O)N)N)N)OC1OC4C(C(C(C(O4)CO)N)O)O)O > CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O $$$$ SDF file of DB04627 Cyclouridine 26 28 0 1 0 0 0 0 0999 V2000 5.1814 -0.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 1.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4351 0.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3565 -2.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 0.7414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 2.4772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 0.7414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8717 0.1537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4835 0.1551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1755 -0.7901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3717 1.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7632 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 1.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 2.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3286 1.2108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 -0.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9213 -0.2839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8942 -1.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 -1.9458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1939 -1.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8951 0.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 1.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 -3.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 10 3 1 6 0 0 0 3 24 1 0 0 0 0 4 13 1 0 0 0 0 4 26 1 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 6 0 0 0 9 18 1 6 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 1 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 M END > DB04627 > Cyclouridine > C9H10N2O5 > 226.1861 > 226.059 > 2,2'-anhydrouridine > InChI=1/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1 > C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=O > C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=O $$$$ SDF file of DB04628 Allosamidin 85 88 0 1 0 0 0 0 0999 V2000 6.5000 2.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9851 3.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7788 0.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.7217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8006 4.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.7217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9851 1.6490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5687 2.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0878 3.2628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5000 2.4537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0388 2.9537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0388 1.9537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0878 1.6447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0000 1.5877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7788 4.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.5877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5000 0.7217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0000 -0.1443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0000 -0.1443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5687 2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.8764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5000 -2.7424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5000 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.6084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0000 -3.6084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5000 -2.7424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0687 3.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0687 1.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5262 3.7012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 3.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0399 3.7537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0399 1.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5262 1.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 2.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8004 4.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3927 4.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 1.5877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 1.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -0.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 -0.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1936 0.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -1.8764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -2.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 2.9907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -1.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -1.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -3.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 -3.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6090 5.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -2.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 0.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -2.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 -3.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0826 -2.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6056 3.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3787 3.8567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5317 3.6298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5317 1.2777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3787 1.0508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6056 1.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -5.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -4.4745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 3.8567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 3.6298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 3.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -1.8764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -4.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 -4.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -5.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20 1 1 6 0 0 0 24 1 1 6 0 0 0 2 21 1 0 0 0 0 2 30 1 0 0 0 0 23 3 1 1 0 0 0 3 56 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 28 5 1 1 0 0 0 31 5 1 6 0 0 0 6 25 1 0 0 0 0 6 64 1 0 0 0 0 27 7 1 1 0 0 0 7 66 1 0 0 0 0 8 31 1 0 0 0 0 8 36 1 0 0 0 0 9 33 1 0 0 0 0 9 76 1 0 0 0 0 34 10 1 1 0 0 0 10 77 1 0 0 0 0 35 11 1 1 0 0 0 11 78 1 0 0 0 0 12 38 1 0 0 0 0 12 82 1 0 0 0 0 13 37 2 0 0 0 0 14 42 2 0 0 0 0 15 22 1 0 0 0 0 15 30 2 0 0 0 0 26 16 1 1 0 0 0 16 37 1 0 0 0 0 16 59 1 0 0 0 0 17 30 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 32 18 1 1 0 0 0 18 42 1 0 0 0 0 18 67 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 1 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 1 0 0 0 22 23 1 0 0 0 0 22 47 1 1 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 33 1 6 0 0 0 29 55 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 38 1 6 0 0 0 36 65 1 0 0 0 0 37 41 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 M END > DB04628 > Allosamidin > C25H42N4O14 > 622.6194 > 622.2698 > N-[(2R,3R,4S,5S,6R)-2-[[(3aR,4R,5R,6S,6aS)-2-dimethylamino-4-hydroxy-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > InChI=1/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1/f/h26-27H > CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(C4C(C3O)N=C(O4)N(C)C)CO)CO)CO)O)O > CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@H]4[C@@H]([C@H]3O)N=C(O4)N(C)C)CO)CO)CO)O)O $$$$ SDF file of DB04629 Aplyronine A 177177 0 1 0 0 0 0 0999 V2000 13.2583 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -8.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 9.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3923 -5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5263 -5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -6.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2583 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 6.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 7.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4870 0.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 -6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -6.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -7.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 8.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 8.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3704 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6104 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2364 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4764 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4124 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0324 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 7.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 7.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -7.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -7.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -8.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 9.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 10.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 10.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 10.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 10.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 9.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 8.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 7.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 7.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 1 0 0 0 1 43 1 0 0 0 0 19 2 1 1 0 0 0 2103 1 0 0 0 0 25 3 1 1 0 0 0 3 51 1 0 0 0 0 4 26 1 0 0 0 0 4 53 1 0 0 0 0 33 5 1 6 0 0 0 5127 1 0 0 0 0 36 6 1 6 0 0 0 6 60 1 0 0 0 0 44 7 1 1 0 0 0 7 69 1 0 0 0 0 8 43 2 0 0 0 0 47 9 1 6 0 0 0 9 72 1 0 0 0 0 10 51 2 0 0 0 0 11 53 2 0 0 0 0 12 60 2 0 0 0 0 13 70 1 0 0 0 0 13 76 1 0 0 0 0 14 73 2 0 0 0 0 46 15 1 6 0 0 0 15 67 1 0 0 0 0 15 68 1 0 0 0 0 16 54 1 0 0 0 0 16 71 1 0 0 0 0 16 73 1 0 0 0 0 64 17 1 1 0 0 0 17 74 1 0 0 0 0 17 75 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 6 0 0 0 18 77 1 0 0 0 0 19 24 1 0 0 0 0 19 78 1 0 0 0 0 20 23 1 0 0 0 0 20 79 1 0 0 0 0 20 80 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 81 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 6 0 0 0 22 82 1 0 0 0 0 23 83 1 0 0 0 0 23 84 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 6 0 0 0 24 85 1 0 0 0 0 25 28 1 0 0 0 0 25 86 1 0 0 0 0 26 31 1 0 0 0 0 26 87 1 1 0 0 0 27 88 1 0 0 0 0 27 89 1 0 0 0 0 27 90 1 0 0 0 0 28 37 1 1 0 0 0 28 39 1 0 0 0 0 28 91 1 0 0 0 0 29 92 1 0 0 0 0 29 93 1 0 0 0 0 29 94 1 0 0 0 0 30 95 1 0 0 0 0 30 96 1 0 0 0 0 30 97 1 0 0 0 0 31 41 1 0 0 0 0 31 98 1 0 0 0 0 31 99 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 40 1 1 0 0 0 32100 1 0 0 0 0 33 34 1 0 0 0 0 33101 1 0 0 0 0 34 36 1 0 0 0 0 34 42 1 6 0 0 0 34102 1 0 0 0 0 35 38 1 0 0 0 0 35104 1 0 0 0 0 35105 1 0 0 0 0 36 45 1 0 0 0 0 36106 1 0 0 0 0 37107 1 0 0 0 0 37108 1 0 0 0 0 37109 1 0 0 0 0 38 44 1 0 0 0 0 38110 1 0 0 0 0 38111 1 0 0 0 0 39 54 2 0 0 0 0 39112 1 0 0 0 0 40113 1 0 0 0 0 40114 1 0 0 0 0 40115 1 0 0 0 0 41 49 2 0 0 0 0 41116 1 0 0 0 0 42117 1 0 0 0 0 42118 1 0 0 0 0 42119 1 0 0 0 0 43 46 1 0 0 0 0 44 52 1 0 0 0 0 44120 1 0 0 0 0 45 57 1 0 0 0 0 45121 1 0 0 0 0 45122 1 0 0 0 0 46 58 1 0 0 0 0 46123 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 47124 1 0 0 0 0 48 50 1 0 0 0 0 48 55 1 0 0 0 0 48 59 1 1 0 0 0 48125 1 0 0 0 0 49126 1 0 0 0 0 50128 1 0 0 0 0 50129 1 0 0 0 0 51 62 1 0 0 0 0 52 56 2 0 0 0 0 52 61 1 0 0 0 0 53 63 1 0 0 0 0 54130 1 0 0 0 0 55 56 1 0 0 0 0 55131 1 0 0 0 0 55132 1 0 0 0 0 56133 1 0 0 0 0 57 65 2 0 0 0 0 57134 1 0 0 0 0 58135 1 0 0 0 0 58136 1 0 0 0 0 58137 1 0 0 0 0 59138 1 0 0 0 0 59139 1 0 0 0 0 59140 1 0 0 0 0 60 64 1 0 0 0 0 61141 1 0 0 0 0 61142 1 0 0 0 0 61143 1 0 0 0 0 62144 1 0 0 0 0 62145 1 0 0 0 0 62146 1 0 0 0 0 63 66 2 0 0 0 0 63147 1 0 0 0 0 64 70 1 0 0 0 0 64148 1 0 0 0 0 65 66 1 0 0 0 0 65149 1 0 0 0 0 66150 1 0 0 0 0 67151 1 0 0 0 0 67152 1 0 0 0 0 67153 1 0 0 0 0 68154 1 0 0 0 0 68155 1 0 0 0 0 68156 1 0 0 0 0 69157 1 0 0 0 0 69158 1 0 0 0 0 69159 1 0 0 0 0 70160 1 0 0 0 0 70161 1 0 0 0 0 71162 1 0 0 0 0 71163 1 0 0 0 0 71164 1 0 0 0 0 72165 1 0 0 0 0 72166 1 0 0 0 0 72167 1 0 0 0 0 73168 1 0 0 0 0 74169 1 0 0 0 0 74170 1 0 0 0 0 74171 1 0 0 0 0 75172 1 0 0 0 0 75173 1 0 0 0 0 75174 1 0 0 0 0 76175 1 0 0 0 0 76176 1 0 0 0 0 76177 1 0 0 0 0 M END > DB04629 > Aplyronine A > C59H101N3O14 > 1076.4449 > 1075.7284 > [(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-[(E,2S,3S,4S,7R,8S,9R,10R)-9-acetyloxy-7-[(2S)-2-dimethylaminopropanoyl]oxy-12-(formyl-methylamino)-3-hydroxy-4,8,10-trimethyldodec-11-en-2-yl]-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxo-1-oxacyclotetracosa-3,5,15,21-tetraen-8-yl] (2S)-2-dimethylamino-3-methoxypropanoate > InChI=1/C59H101N3O14/c1-38-27-28-39(2)50(72-18)31-29-40(3)56(67)44(7)52(76-59(69)49(36-70-16)61(13)14)24-20-19-21-26-54(65)74-51(25-22-23-48(35-38)71-17)43(6)55(66)41(4)30-32-53(75-58(68)46(9)60(11)12)45(8)57(73-47(10)64)42(5)33-34-62(15)37-63/h19-23,26,28,33-34,37-38,40-46,48-53,55-57,66-67H,24-25,27,29-32,35-36H2,1-18H3/b20-19+,23-22+,26-21+,34-33+,39-28+/t38-,40-,41+,42-,43-,44-,45+,46+,48+,49+,50+,51+,52-,53-,55+,56-,57-/m1/s1 > CC1CCC(C(=CCC(CC(C=CCC(OC(=O)C=CC=CCC(C(C1O)C)OC(=O)C(COC)N(C)C)C(C)C(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(=O)C(C)N(C)C)O)OC)C)C)OC > C[C@@H]1CC[C@@H](/C(=C/C[C@H](C[C@H](\C=C\C[C@H](OC(=O)\C=C\C=C\C[C@H]([C@H]([C@@H]1O)C)OC(=O)[C@H](COC)N(C)C)[C@@H](C)[C@H]([C@@H](C)CC[C@H]([C@H](C)[C@@H]([C@H](C)\C=C\N(C)C=O)OC(=O)C)OC(=O)[C@H](C)N(C)C)O)OC)C)/C)OC $$$$ SDF file of DB04630 Aldosterone 54 57 0 1 0 0 0 0 0999 V2000 4.7950 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 2.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 2.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.7208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -1.2208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.7208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -1.2277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 0.5839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 -1.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -1.6155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 -0.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 -2.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 1.5892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 1.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 1.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5458 2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 1 51 1 0 0 0 0 2 20 2 0 0 0 0 3 22 2 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 6 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 1 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 1 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 6 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 1 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 1 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > DB04630 > Aldosterone > C21H28O5 > 360.444 > 360.1937 > (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde > InChI=1/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 > CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O > C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O $$$$ SDF file of DB04631 Atpenin A5 44 44 0 1 0 0 0 0 0999 V2000 8.9282 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -2.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 4 38 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 19 2 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 1 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 6 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > DB04631 > Atpenin A5 > C15H21Cl2NO5 > 366.2369 > 365.0797 > 3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethylhexanoyl]-2-hydroxy-5,6-dimethoxy-1H-pyridin-4-one > InChI=1/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1/f/h18,21H > CC(CC(C)C(=O)C1=C(NC(=C(C1=O)OC)OC)O)C(CCl)Cl > C[C@@H](C[C@H](C)C(=O)C1=C(NC(=C(C1=O)OC)OC)O)[C@H](CCl)Cl $$$$ SDF file of DB04632 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE 59 62 0 0 0 0 0 0 0999 V2000 5.1350 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 5.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 33 1 0 0 0 0 5 18 1 0 0 0 0 5 55 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 43 1 0 0 0 0 9 17 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 21 26 2 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 M END > DB04632 > 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE > C24H26FN3O4S > 471.5443 > 471.1628 > N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxyphenyl)methylamino]piperidine-1-sulfonamide > InChI=1/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2 > C1CN(CCC1NCC2=CC=CC=C2O)S(=O)(=O)NC3=CC(=CC=C3)OC4=CC=C(C=C4)F > C1CN(CCC1NCC2=CC=CC=C2O)S(=O)(=O)NC3=CC(=CC=C3)OC4=CC=C(C=C4)F $$$$ SDF file of DB04633 N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine 41 40 0 0 0 0 0 0 0999 V2000 7.1962 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 1.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 M END > DB04633 > N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine > C11H27N3 > 201.3522 > 201.2205 > N-(3-ethylaminopropyl)-N'-propylpropane-1,3-diamine > InChI=1/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3 > CCCNCCCNCCCNCC > CCCNCCCNCCCNCC $$$$ SDF file of DB04634 N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE 29 29 0 1 0 0 0 0 0999 V2000 3.7321 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 3.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 29 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 6 5 1 1 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > DB04634 > N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE > C11H13NO4 > 223.2252 > 223.0845 > (2S)-2-(phenylmethoxycarbonylamino)propanoic acid > InChI=1/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1/f/h12-13H > CC(C(=O)O)NC(=O)OCC1=CC=CC=C1 > C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1 $$$$ SDF file of DB04635 [1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID 42 41 0 1 0 0 0 0 0999 V2000 5.1432 -2.1168 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 -3.1168 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 -3.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -1.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 -2.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -3.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 -2.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 -1.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 -4.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 -0.1232 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2772 -2.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 -1.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 1.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 2.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 -0.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 4.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -1.4725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -2.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 -0.9780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -0.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 1.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 0.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 1.7165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 2.2772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 3.0261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 0.1174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -0.6773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -1.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 -4.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 3.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -0.9968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2632 -2.9828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 -3.3068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -2.2508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 4.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 4.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 4.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 3 33 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > DB04635 > [1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID > C9H23NO7P2 > 319.2289 > 319.095 > [1-hydroxy-3-(methyl-pentylamino)-1-phosphonopropyl]phosphonic acid > InChI=1/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/f/h12-13,15-16H > CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O > CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O $$$$ SDF file of DB04636 Glutamine t-butyl ester 32 31 0 1 0 0 0 0 0999 V2000 6.0010 1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 2.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -0.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 2.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 1.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6771 0.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 1.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9040 2.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 2.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 2.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 0.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -0.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 14 2 0 0 0 0 7 4 1 6 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > DB04636 > Glutamine t-butyl ester > C9H18N2O3 > 202.2508 > 202.1317 > tert-butyl (2S)-2,5-diamino-5-oxopentanoate > InChI=1/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1/f/h11H2 > CC(C)(C)OC(=O)C(CCC(=O)N)N > CC(C)(C)OC(=O)[C@H](CCC(=O)N)N $$$$ SDF file of DB04637 6-Bromo-1-hexanol 21 20 0 0 0 0 0 0 0999 V2000 8.5991 -0.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > DB04637 > 6-Bromo-1-hexanol > C6H13BrO > 181.0708 > 180.015 > 6-bromohexan-1-ol > InChI=1/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2 > C(CCCBr)CCO > C(CCCBr)CCO $$$$ SDF file of DB04638 2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE 38 38 0 0 0 0 0 0 0999 V2000 6.0010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 37 1 0 0 0 0 2 8 1 0 0 0 0 2 38 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > DB04638 > 2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE > C14H22O2 > 222.3233 > 222.162 > 2,5-ditert-butylbenzene-1,4-diol > InChI=1/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3 > CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O > CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O $$$$ SDF file of DB04639 Biphenylalanine 33 34 0 1 0 0 0 0 0999 V2000 2.5369 -3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 33 1 0 0 0 0 2 13 2 0 0 0 0 6 3 1 1 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > DB04639 > Biphenylalanine > C15H15N1O2 > 241.139 > (r)-2-amino-3-(4-phenylcyclohexyl)propanoic Acid $$$$ SDF file of DB04640 Naphthalene-2,6-disulfonic acid 26 27 0 0 0 0 0 0 0999 V2000 3.4030 -1.0111 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 1.0130 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 1.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1685 0.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1618 1.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -0.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 1.6435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 -1.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 -0.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0674 1.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 12 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END > DB04640 > Naphthalene-2,6-disulfonic acid > C10H8O6S2 > 288.2969 > 287.9762 > naphthalene-2,6-disulfonic acid > InChI=1/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/f/h11,14H > C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C=C1S(=O)(=O)O > C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C=C1S(=O)(=O)O $$$$ SDF file of DB04641 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID 23 24 0 0 0 0 0 0 0999 V2000 2.8660 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -1.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 1.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 M END > DB04641 > 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID > C11H8O4 > 204.1788 > 204.0423 > 3,7-dihydroxynaphthalene-2-carboxylic acid > InChI=1/C11H8O4/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,12-13H,(H,14,15)/f/h14H > C1=CC(=CC2=CC(=C(C=C21)O)C(=O)O)O > C1=CC(=CC2=CC(=C(C=C21)O)C(=O)O)O $$$$ SDF file of DB04642 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID 52 53 0 0 0 0 0 0 0999 V2000 8.0622 -0.3450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -4.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -4.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -6.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -7.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 8.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 27 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 47 1 0 0 0 0 6 17 2 0 0 0 0 7 24 2 0 0 0 0 8 26 2 0 0 0 0 9 21 1 0 0 0 0 9 24 1 0 0 0 0 9 46 1 0 0 0 0 10 24 1 0 0 0 0 10 26 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > DB04642 > 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID > C21H21Cl3N2O5 > 487.7608 > 486.0516 > 7-[2,6-dichloro-4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]heptanoic acid > InChI=1/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)/f/h25-27H > C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OCCCCCCC(=O)O)Cl)Cl > C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OCCCCCCC(=O)O)Cl)Cl $$$$ SDF file of DB04643 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID 43 44 0 0 0 0 0 0 0999 V2000 2.0000 0.0600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.0600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -5.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -5.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 24 1 0 0 0 0 3 28 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 20 1 0 0 0 0 5 43 1 0 0 0 0 6 20 2 0 0 0 0 7 22 2 0 0 0 0 8 23 2 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 9 38 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 M END > DB04643 > 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID > C18H15Cl3N2O5 > 445.6811 > 444.0047 > 4-[3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]phenoxy]butanoic acid > InChI=1/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)/f/h22-24H > C1=CC(=C(C=C1OCCCC(=O)O)Cl)NC(=O)NC(=O)C2=C(C=C(C=C2)Cl)Cl > C1=CC(=C(C=C1OCCCC(=O)O)Cl)NC(=O)NC(=O)C2=C(C=C(C=C2)Cl)Cl $$$$ SDF file of DB04644 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID 49 50 0 0 0 0 0 0 0999 V2000 7.1962 4.0600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.0600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -5.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -5.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 22 1 0 0 0 0 4 49 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 24 2 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 44 1 0 0 0 0 9 21 1 0 0 0 0 9 24 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 M END > DB04644 > 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID > C20H20Cl2N2O5 > 439.2892 > 438.0749 > 4-[4-[(2,4-dichlorobenzoyl)carbamoylamino]-2,3-dimethylphenoxy]butanoic acid > InChI=1/C20H20Cl2N2O5/c1-11-12(2)17(29-9-3-4-18(25)26)8-7-16(11)23-20(28)24-19(27)14-6-5-13(21)10-15(14)22/h5-8,10H,3-4,9H2,1-2H3,(H,25,26)(H2,23,24,27,28)/f/h23-25H > CC1=C(C=CC(=C1C)OCCCC(=O)O)NC(=O)NC(=O)C2=C(C=C(C=C2)Cl)Cl > CC1=C(C=CC(=C1C)OCCCC(=O)O)NC(=O)NC(=O)C2=C(C=C(C=C2)Cl)Cl $$$$ SDF file of DB04645 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID 49 50 0 0 0 0 0 0 0999 V2000 9.7942 4.0600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.0600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -5.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 21 1 0 0 0 0 4 46 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 24 2 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 44 1 0 0 0 0 9 22 1 0 0 0 0 9 24 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 M END > DB04645 > 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID > C20H20Cl2N2O5 > 439.2892 > 438.0749 > 5-[3-[(2,4-dichlorobenzoyl)carbamoylamino]-2-methylphenoxy]pentanoic acid > InChI=1/C20H20Cl2N2O5/c1-12-16(5-4-6-17(12)29-10-3-2-7-18(25)26)23-20(28)24-19(27)14-9-8-13(21)11-15(14)22/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,25,26)(H2,23,24,27,28)/f/h23-25H > CC1=C(C=CC=C1OCCCCC(=O)O)NC(=O)NC(=O)C2=C(C=C(C=C2)Cl)Cl > CC1=C(C=CC=C1OCCCCC(=O)O)NC(=O)NC(=O)C2=C(C=C(C=C2)Cl)Cl $$$$ SDF file of DB04646 Dibromothymoquinone 24 24 0 0 0 0 0 0 0999 V2000 2.0000 0.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > DB04646 > Dibromothymoquinone > C10H10Br2O2 > 321.9932 > 319.9048 > 2,5-dibromo-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione > InChI=1/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3 > CC1=C(C(=O)C(=C(C1=O)Br)C(C)C)Br > CC1=C(C(=O)C(=C(C1=O)Br)C(C)C)Br $$$$ SDF file of DB04647 BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA 82 82 0 1 0 0 0 0 0999 V2000 8.0622 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 1.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 7.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 5.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 6.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 8.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8170 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 4.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 2.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 2.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 6.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 5.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 6.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 8.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 8.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 7.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 7.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 8.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 8.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -4.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -5.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -7.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 73 1 0 0 0 0 5 27 2 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 41 1 0 0 0 0 7 74 1 0 0 0 0 8 41 1 0 0 0 0 8 75 1 0 0 0 0 9 29 2 0 0 0 0 10 33 2 0 0 0 0 15 11 1 6 0 0 0 11 23 1 0 0 0 0 11 49 1 0 0 0 0 12 19 1 0 0 0 0 25 12 1 6 0 0 0 12 57 1 0 0 0 0 24 13 1 1 0 0 0 13 29 1 0 0 0 0 13 59 1 0 0 0 0 14 22 1 0 0 0 0 14 33 1 0 0 0 0 14 60 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 27 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 41 1 0 0 0 0 25 58 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 34 35 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 79 1 0 0 0 0 38 40 2 0 0 0 0 38 80 1 0 0 0 0 39 40 1 0 0 0 0 39 81 1 0 0 0 0 40 82 1 0 0 0 0 M END > DB04647 > BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA > C26H41BN4O10 > 580.4355 > 580.2916 > (2S)-5-[[(2S)-1-[[(1S)-1-boronoethyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid > InChI=1/C26H41BN4O10/c1-17(27(38)39)29-22(33)19(12-8-9-15-28-24(36)40-16-18-10-6-5-7-11-18)30-21(32)14-13-20(23(34)35)31-25(37)41-26(2,3)4/h5-7,10-11,17,19-20,38-39H,8-9,12-16H2,1-4H3,(H,28,36)(H,29,33)(H,30,32)(H,31,37)(H,34,35)/t17-,19+,20+/m1/s1/f/h28-31,34H > B(C(C)NC(=O)C(CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)CCC(C(=O)O)NC(=O)OC(C)(C)C)(O)O > B([C@@H](C)NC(=O)[C@H](CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)(O)O $$$$ SDF file of DB04648 S-propylamine-L-cysteine 10 9 0 0 0 0 999 V2000 2.8438 1.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 0.8854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2604 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 0.8854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 0.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 0.8854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 -0.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 M END > DB04648 > S-propylamine-L-cysteine > C6H16N2O1S1 > 164.206 > (2R)-2-amino-3-[(3-aminopropyl)sulfanyl]propan-1-ol $$$$ SDF file of DB04649 TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S 59 60 0 1 0 0 0 0 0999 V2000 6.7741 -3.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6401 0.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 -4.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -4.9745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3722 -2.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -4.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 -1.1085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -3.1085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -4.6085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 1.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1042 3.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.1085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9703 4.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2382 4.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6401 -1.6085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6401 -2.6085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9081 -2.6085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7741 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3722 1.3915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9081 -1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3722 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2382 1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2382 2.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 -3.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -4.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -2.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -4.1085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3100 -3.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9703 2.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1042 4.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1771 -1.9185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6401 -3.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -3.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -0.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3722 2.0115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 -1.4185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 -1.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9828 0.4991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5842 -0.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4503 1.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8488 1.9991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0262 3.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6276 2.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -1.9885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -5.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -2.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9692 1.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 2.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2803 3.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5072 2.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 2.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 -4.4185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -5.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5072 4.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9703 5.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2382 5.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 23 2 0 0 0 0 3 25 1 0 0 0 0 3 55 1 0 0 0 0 28 4 1 6 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 15 7 1 6 0 0 0 7 23 1 0 0 0 0 7 37 1 0 0 0 0 17 8 1 1 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 26 1 0 0 0 0 9 28 1 0 0 0 0 9 46 1 0 0 0 0 19 10 1 1 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 24 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 28 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 31 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 31 2 0 0 0 0 14 59 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 25 1 1 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 47 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > DB04649 > TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S > C17H28N8O6 > 440.4542 > 440.2132 > (2S,3S,6R)-3-[[(3S)-3-amino-5-(carbamimidoyl-methylamino)pentanoyl]amino]-6-[(4S)-4-amino-4-hydroxy-2-oxo-3H-pyrimidin-1-yl]-3,6-dihydro-2H-pyran-2-carboxylic acid > InChI=1/C17H28N8O6/c1-24(15(19)20)6-4-9(18)8-11(26)22-10-2-3-12(31-13(10)14(27)28)25-7-5-17(21,30)23-16(25)29/h2-3,5,7,9-10,12-13,30H,4,6,8,18,21H2,1H3,(H3,19,20)(H,22,26)(H,23,29)(H,27,28)/t9-,10-,12+,13-,17-/m0/s1/f/h19,22-23,27H,20H2/b19-15+ > CN(CCC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(NC2=O)(N)O)N)C(=N)N > CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=C[C@@](NC2=O)(N)O)N)C(=N)N $$$$ SDF file of DB04650 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID 32 33 0 1 0 0 0 0 0999 V2000 6.0687 -1.7328 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3526 2.5421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7062 3.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.9238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.5418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -1.2328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5388 -2.2328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4851 -0.9281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4851 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0634 1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3741 2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 -0.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 -3.0328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 -0.8319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 -3.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0224 -2.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7752 0.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1819 0.1098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -0.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -3.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7948 -0.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3880 0.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0643 1.7989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4711 1.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6772 1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0840 0.7658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5452 3.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 32 1 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 1 0 0 0 8 10 1 0 0 0 0 8 18 1 1 0 0 0 9 11 1 1 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > DB04650 > 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID > C10H16N2O3S > 244.3106 > 244.0882 > 5-[(3aR,6R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid > InChI=1/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7+,9-/m0/s1/f/h11-13H > C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 > C1[C@H]2[C@@H]([C@H](S1)CCCCC(=O)O)NC(=O)N2 $$$$ SDF file of DB04651 BIOTINOL-5-AMP 67 71 0 1 0 0 0 0 0999 V2000 6.0686 5.8130 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6451 0.5751 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.6484 -2.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9982 -1.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9944 -3.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9525 -0.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3377 1.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6935 0.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5967 0.8825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 5.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 6.6306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9242 -4.1062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9242 -5.7157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1119 -3.9109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2459 -5.4109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1119 -6.9109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 5.3183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5406 6.3183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4823 5.0103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4878 6.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 4.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7674 3.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1881 -1.8483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1864 -2.8483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2376 -1.5376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2348 -3.1557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0748 2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9303 -0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0526 2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9779 -4.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3599 1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5078 -4.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9779 -5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1119 -5.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2459 -4.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 4.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5444 7.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0944 4.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0263 6.9271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2388 7.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 3.9735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7669 3.4391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 4.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 7.2209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 3.9343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7901 4.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0922 -1.2358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7393 -2.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6254 -1.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6223 -3.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4607 2.8123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 2.2779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9530 0.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5444 -0.5008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6667 2.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0753 3.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9344 -0.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5612 -3.1863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 1.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 1.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1278 -4.9109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7090 -4.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5636 -0.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6489 -7.2209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5750 -7.2209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 1 0 0 0 2 10 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 25 4 1 1 0 0 0 4 59 1 0 0 0 0 26 5 1 1 0 0 0 5 60 1 0 0 0 0 6 24 2 0 0 0 0 7 30 1 0 0 0 0 8 33 1 0 0 0 0 9 65 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 11 45 1 0 0 0 0 12 19 1 0 0 0 0 12 24 1 0 0 0 0 12 46 1 0 0 0 0 28 13 1 6 0 0 0 13 32 1 0 0 0 0 13 34 1 0 0 0 0 14 34 2 0 0 0 0 14 35 1 0 0 0 0 15 32 2 0 0 0 0 15 37 1 0 0 0 0 16 36 1 0 0 0 0 16 37 2 0 0 0 0 17 36 1 0 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 6 0 0 0 19 21 1 0 0 0 0 19 39 1 6 0 0 0 20 22 1 1 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 29 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 30 1 6 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 35 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 37 64 1 0 0 0 0 M END > DB04651 > BIOTINOL-5-AMP > C20H30N7O8PS > 559.5331 > 559.1614 > 5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate > InChI=1/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1/f/h25-26,31H,21H2 > C1C2C(C(S1)CCCCCOP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)NC(=O)N2 > C1[C@H]2[C@@H]([C@@H](S1)CCCCCOP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)NC(=O)N2 $$$$ SDF file of DB04652 (11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE 55 58 0 1 0 0 0 0 0999 V2000 4.7950 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 2.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 2.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.7208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.2208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.7208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -1.2277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 0.5839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 -1.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -1.6155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 -0.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 -2.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 1.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 1.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5458 2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 1 51 1 0 0 0 0 2 21 2 0 0 0 0 3 24 2 0 0 0 0 4 25 1 0 0 0 0 4 55 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 1 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 6 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 1 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 1 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > DB04652 > (11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE > C21H30O4 > 346.4605 > 346.2144 > (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one > InChI=1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 > CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O > C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O $$$$ SDF file of DB04653 CBZ-LEU-LEU-TYR-CH2F 82 83 0 1 0 0 0 0 0999 V2000 6.3301 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5623 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6238 -0.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8723 0.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5621 -1.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1822 -0.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5622 0.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5253 -1.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 4.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 6.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 1 65 1 0 0 0 0 2 17 2 0 0 0 0 3 24 1 0 0 0 0 3 30 1 0 0 0 0 4 24 2 0 0 0 0 5 25 2 0 0 0 0 6 33 1 0 0 0 0 6 79 1 0 0 0 0 11 7 1 6 0 0 0 7 12 1 0 0 0 0 7 48 1 0 0 0 0 10 8 1 1 0 0 0 8 24 1 0 0 0 0 8 50 1 0 0 0 0 9 17 1 0 0 0 0 22 9 1 6 0 0 0 9 63 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 49 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 64 1 0 0 0 0 23 26 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 31 1 0 0 0 0 28 71 1 0 0 0 0 29 32 2 0 0 0 0 29 72 1 0 0 0 0 30 34 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 33 2 0 0 0 0 31 75 1 0 0 0 0 32 33 1 0 0 0 0 32 76 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 36 38 2 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 80 1 0 0 0 0 38 39 1 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 M END > DB04653 > CBZ-LEU-LEU-TYR-CH2F > C30H43N3O6 > 541.6789 > 541.3152 > phenylmethyl N-[(1R,2S)-1-hydroxy-1-[[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]carbamate > InChI=1/C30H43N3O6/c1-19(2)15-26(28(36)31-25(21(5)34)17-22-11-13-24(35)14-12-22)32-29(37)27(16-20(3)4)33-30(38)39-18-23-9-7-6-8-10-23/h6-14,19-20,25-27,29,32,35,37H,15-18H2,1-5H3,(H,31,36)(H,33,38)/t25-,26-,27-,29+/m0/s1/f/h31,33H > CC(C)CC(C(NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)C)O)NC(=O)OCC2=CC=CC=C2 > CC(C)C[C@@H]([C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)C)O)NC(=O)OCC2=CC=CC=C2 $$$$ SDF file of DB04654 4-PIPERIDIN-4-YLBUTANAL 28 28 0 0 0 0 0 0 0999 V2000 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > DB04654 > 4-PIPERIDIN-4-YLBUTANAL > C9H17NO > 155.2374 > 155.131 > 4-piperidin-4-ylbutanal > InChI=1/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2 > C1CNCCC1CCCC=O > C1CNCCC1CCCC=O $$$$ SDF file of DB04655 METOPRINE, METHODICHLOROPHEN 27 28 0 0 0 0 0 0 0999 V2000 6.0010 2.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 -0.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 0.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 16 2 0 0 0 0 4 10 2 0 0 0 0 4 16 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 16 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 M END > DB04655 > METOPRINE, METHODICHLOROPHEN > C11H10Cl2N4 > 269.1299 > 268.0283 > 5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine > InChI=1/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)/f/h14-15H2 > CC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)Cl > CC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)Cl $$$$ SDF file of DB04656 1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC A CID 44 45 0 1 0 0 0 0 0999 V2000 8.9282 -2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 0.8840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 -0.6160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 0.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 0.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 0.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8082 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7382 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 1 34 1 0 0 0 0 10 2 1 6 0 0 0 2 35 1 0 0 0 0 11 3 1 1 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 39 1 0 0 0 0 5 15 2 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 1 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > DB04656 > 1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC A CID > C16H22O6 > 310.3423 > 310.1416 > (1S,3R,4R,5S)-1,3,4-trihydroxy-5-[3-(phenoxy)propyl]cyclohexane-1-carboxylic acid > InChI=1/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/t11-,13+,14+,16-/m0/s1/f/h19H > C1C(C(C(CC1(C(=O)O)O)O)O)CCCOC2=CC=CC=C2 > C1[C@@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)CCCOC2=CC=CC=C2 $$$$ SDF file of DB04657 Carboxin 29 30 0 0 0 0 0 0 0999 V2000 4.5981 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > DB04657 > Carboxin > C12H13NO2S > 235.3021 > 235.0667 > 2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide > InChI=1/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)/f/h13H > CC1=C(SCCO1)C(=O)NC2=CC=CC=C2 > CC1=C(SCCO1)C(=O)NC2=CC=CC=C2 $$$$ SDF file of DB04658 (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL 25 26 0 1 0 0 0 0 0999 V2000 5.5928 -0.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -2.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7643 0.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 2.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 0.0753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1105 1.0413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3165 -1.1678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6836 -0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9424 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 0.2335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.7611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3175 1.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 -1.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 -0.8699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4716 -1.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5337 0.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1545 0.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 0.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 -1.3802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0639 2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0312 -1.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0637 -2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 0.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 0 0 0 1 22 1 0 0 0 0 8 2 1 1 0 0 0 2 23 1 0 0 0 0 11 3 1 1 0 0 0 3 24 1 0 0 0 0 12 4 1 6 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 1 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > DB04658 > (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL > C7H13NO4 > 175.1824 > 175.0845 > (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol > InChI=1/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1 > C1CC2(C(C(C(C1N2)O)O)O)O > C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O $$$$ SDF file of DB04659 (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE 47 48 0 1 0 0 0 0 0999 V2000 5.4641 0.5950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 2.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 -2.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 13 3 1 6 0 0 0 3 36 1 0 0 0 0 16 4 1 1 0 0 0 4 37 1 0 0 0 0 17 5 1 6 0 0 0 5 38 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 11 1 0 0 0 0 8 47 1 0 0 0 0 11 19 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 1 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 6 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > DB04659 > (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE > C15H21NO8S2 > 407.461 > 407.071 > [[2-phenyl-1-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanylethylidene]amino] hydrogen sulfate > InChI=1/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1/f/h21H > C1C(C(C(C(C1SC(=NOS(=O)(=O)O)CC2=CC=CC=C2)O)O)O)CO > C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1S/C(=N\OS(=O)(=O)O)/CC2=CC=CC=C2)O)O)O)CO $$$$ SDF file of DB04660 Glycerylphosphorylcholine 37 36 0 1 0 0 0 0 0999 V2000 6.3301 -0.4720 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -0.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 0.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4720 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.4469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.4469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 0.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 0.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 0.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 0.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 4 35 1 0 0 0 0 14 5 1 6 0 0 0 5 36 1 0 0 0 0 7 16 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M CHG 1 8 1 M END > DB04660 > Glycerylphosphorylcholine > C8H21NO6P+ > 258.2292 > 258.1106 > 2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium > InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1/fC8H21NO6P/h12H/q+1 > C[N+](C)(C)CCOP(=O)(O)OCC(CO)O > C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)O $$$$ SDF file of DB04661 Cis-tetracosenoyl sulfatide 152152 0 1 0 0 0 0 0999 V2000 23.6506 7.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 7.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1506 8.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1506 6.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 6.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.6506 5.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9186 5.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.6506 4.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.9186 4.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.5167 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1865 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.0526 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2477 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3816 5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3816 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7287 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1272 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2646 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6631 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6496 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0536 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5156 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6496 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0536 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3952 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9967 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5726 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1740 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7065 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3080 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5292 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1306 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2612 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8627 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5156 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4386 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0401 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1272 -4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7287 -4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 8.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9061 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3046 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5947 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9933 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7721 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1706 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8593 -7.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4608 -7.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.6381 -8.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0367 -9.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6517 -9.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8047 -9.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.4247 -8.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 7.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 7.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 9.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 8.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 9.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 9.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 8.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 1 11 2 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 18 3 1 1 0 0 0 3 20 1 0 0 0 0 14 4 1 1 0 0 0 15 5 1 1 0 0 0 5 72 1 0 0 0 0 16 6 1 6 0 0 0 6 73 1 0 0 0 0 7 19 1 0 0 0 0 7 76 1 0 0 0 0 22 8 1 1 0 0 0 8109 1 0 0 0 0 9114 1 0 0 0 0 12 24 2 0 0 0 0 21 13 1 1 0 0 0 13 24 1 0 0 0 0 13 75 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 62 1 0 0 0 0 15 17 1 0 0 0 0 15 63 1 0 0 0 0 16 18 1 0 0 0 0 16 64 1 0 0 0 0 17 19 1 1 0 0 0 17 65 1 0 0 0 0 18 66 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 20 21 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 21 22 1 0 0 0 0 21 71 1 0 0 0 0 22 23 1 0 0 0 0 22 74 1 0 0 0 0 23 38 2 0 0 0 0 23 77 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 26 27 1 0 0 0 0 26 80 1 0 0 0 0 26 81 1 0 0 0 0 27 28 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 28 29 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 29 30 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 30 31 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 31 32 1 0 0 0 0 31 90 1 0 0 0 0 31 91 1 0 0 0 0 32 36 1 0 0 0 0 32 92 1 0 0 0 0 32 93 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 94 1 0 0 0 0 33 95 1 0 0 0 0 34 39 1 0 0 0 0 34 96 1 0 0 0 0 34 97 1 0 0 0 0 35 37 1 0 0 0 0 35 98 1 0 0 0 0 35 99 1 0 0 0 0 36 42 1 0 0 0 0 36100 1 0 0 0 0 36101 1 0 0 0 0 37 38 1 0 0 0 0 37102 1 0 0 0 0 37103 1 0 0 0 0 38106 1 0 0 0 0 39 40 1 0 0 0 0 39104 1 0 0 0 0 39105 1 0 0 0 0 40 41 1 0 0 0 0 40107 1 0 0 0 0 40108 1 0 0 0 0 41 43 1 0 0 0 0 41110 1 0 0 0 0 41111 1 0 0 0 0 42 44 1 0 0 0 0 42112 1 0 0 0 0 42113 1 0 0 0 0 43 45 1 0 0 0 0 43115 1 0 0 0 0 43116 1 0 0 0 0 44 47 1 0 0 0 0 44117 1 0 0 0 0 44118 1 0 0 0 0 45 46 1 0 0 0 0 45119 1 0 0 0 0 45120 1 0 0 0 0 46 48 1 0 0 0 0 46121 1 0 0 0 0 46122 1 0 0 0 0 47 49 1 0 0 0 0 47123 1 0 0 0 0 47124 1 0 0 0 0 48 50 1 0 0 0 0 48125 1 0 0 0 0 48126 1 0 0 0 0 49 51 1 0 0 0 0 49127 1 0 0 0 0 49128 1 0 0 0 0 50 58 1 0 0 0 0 50129 1 0 0 0 0 50130 1 0 0 0 0 51 57 2 0 0 0 0 51131 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52132 1 0 0 0 0 52133 1 0 0 0 0 53 55 1 0 0 0 0 53134 1 0 0 0 0 53135 1 0 0 0 0 54 56 1 0 0 0 0 54136 1 0 0 0 0 54137 1 0 0 0 0 55 57 1 0 0 0 0 55138 1 0 0 0 0 55139 1 0 0 0 0 56 59 1 0 0 0 0 56140 1 0 0 0 0 56141 1 0 0 0 0 57142 1 0 0 0 0 58143 1 0 0 0 0 58144 1 0 0 0 0 58145 1 0 0 0 0 59 60 1 0 0 0 0 59146 1 0 0 0 0 59147 1 0 0 0 0 60 61 1 0 0 0 0 60148 1 0 0 0 0 60149 1 0 0 0 0 61150 1 0 0 0 0 61151 1 0 0 0 0 61152 1 0 0 0 0 M END > DB04661 > Cis-tetracosenoyl sulfatide > C48H91NO11S > 890.3012 > 889.6313 > [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate > InChI=1/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1/f/h49,55H > CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O > CCCCCCCCCCCCC\C=C\[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)O $$$$ SDF file of DB04662 OLOMOUCINE II 53 55 0 1 0 0 0 0 0999 V2000 2.5369 2.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 2.3050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 0.6955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9900 3.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2629 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9685 3.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3221 3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1826 3.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 0.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 1.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8829 1.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8406 4.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5751 3.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0963 2.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8607 3.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 4.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7836 4.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 2.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 2.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -0.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.4172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.6198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 48 1 0 0 0 0 2 23 1 0 0 0 0 2 53 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 10 4 1 6 0 0 0 4 15 1 0 0 0 0 4 32 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 16 2 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 8 42 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 20 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > DB04662 > OLOMOUCINE II > C19H26N6O2 > 370.4487 > 370.2117 > 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol > InChI=1/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1/f/h20,22H > CCC(CO)NC1=NC2=C(C(=N1)NCC3=CC=CC=C3O)N=CN2C(C)C > CC[C@H](CO)NC1=NC2=C(C(=N1)NCC3=CC=CC=C3O)N=CN2C(C)C $$$$ SDF file of DB04663 2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM 28 28 0 1 0 0 0 0 0999 V2000 6.8909 -1.9829 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 0.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -1.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 0.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 1.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8031 1.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 2.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4787 -2.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6999 -1.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0819 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -0.4694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7208 -0.4694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4118 0.4816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2208 1.0694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3086 -1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -0.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -0.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 0.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -1.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -1.5502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -1.8449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 1.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1676 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0953 -2.7272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6351 -0.7786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 12 3 1 1 0 0 0 3 23 1 0 0 0 0 14 4 1 1 0 0 0 4 24 1 0 0 0 0 15 5 1 1 0 0 0 5 25 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 8 17 2 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 6 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > DB04663 > 2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM > C6H11O10P > 274.1193 > 274.009 > (2R,3R,4S,5R)-2,3,4-trihydroxy-5-(phosphonooxymethyl)oxolane-2-carboxylic acid > InChI=1/C6H11O10P/c7-3-2(1-15-17(12,13)14)16-6(11,4(3)8)5(9)10/h2-4,7-8,11H,1H2,(H,9,10)(H2,12,13,14)/t2-,3-,4-,6-/m1/s1/f/h9,12-13H > C(C1C(C(C(O1)(C(=O)O)O)O)O)OP(=O)(O)O > C([C@@H]1[C@H]([C@H]([C@@](O1)(C(=O)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB04664 Cyclohexyl-pentyl-maltoside 76 78 0 1 0 0 0 0 0999 V2000 4.2690 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 6.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 4.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -6.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 4.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -5.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -4.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -5.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 -4.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 -4.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 -3.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -6.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -6.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -6.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 -6.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 5.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -7.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -7.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -3.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 3.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 3.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -2.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 4.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 3.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 6.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 6.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 5.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 19 1 1 6 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 28 1 0 0 0 0 22 4 1 1 0 0 0 4 33 1 0 0 0 0 14 5 1 1 0 0 0 5 70 1 0 0 0 0 18 6 1 6 0 0 0 6 71 1 0 0 0 0 21 7 1 6 0 0 0 7 72 1 0 0 0 0 25 8 1 1 0 0 0 8 73 1 0 0 0 0 27 9 1 6 0 0 0 9 74 1 0 0 0 0 10 30 1 0 0 0 0 10 75 1 0 0 0 0 11 34 1 0 0 0 0 11 76 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 30 1 1 0 0 0 15 38 1 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 24 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 29 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 34 1 1 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > DB04664 > Cyclohexyl-pentyl-maltoside > C23H42O11 > 494.573 > 494.2727 > (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(5-cyclohexylpentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1 > C1CCC(CC1)CCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O > C1CCC(CC1)CCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O $$$$ SDF file of DB04665 2H-1-BENZOPYRAN-2-ONE 17 18 0 0 0 0 0 0 0999 V2000 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 M END > DB04665 > 2H-1-BENZOPYRAN-2-ONE > C9H6O2 > 146.1427 > 146.0368 > chromen-2-one > InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H > C1=CC=C2C(=C1)C=CC(=O)O2 > C1=CC=C2C(=C1)C=CC(=O)O2 $$$$ SDF file of DB04669 TRIAZOLOPYRIMIDINE 38 41 0 0 0 0 0 0 0999 V2000 2.0000 -2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.6953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -2.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 -0.1059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 6 15 2 0 0 0 0 7 23 2 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 25 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M CHG 1 2 1 M END > DB04669 > TRIAZOLOPYRIMIDINE > C17H14BrN6+ > 382.2373 > 381.0463 > 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[5,1-b]pyrimidin-8-ium-7-amine > InChI=1/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1/fC17H14BrN6/h20,22H/q+1 > C1=CC(=CC(=C1)Br)C2=CC(=[N+]3C(=N2)N=CN3)NCC4=CC=NC=C4 > C1=CC(=CC(=C1)Br)C2=CC(=[N+]3C(=N2)N=CN3)NCC4=CC=NC=C4 $$$$ SDF file of DB04672 2',3'-DIDEOXY-2',3-DIDEHYDROTHYMIDINE 5'-MONOPHOSPHATE, 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-MONOPHOSPHATE 33 34 0 1 0 0 0 0 0999 V2000 5.0009 -3.3475 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 -2.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1919 -3.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 -4.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8099 -2.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2321 -0.8159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9230 0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 -1.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 1.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -0.7189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 0.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -1.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3338 -1.9716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 -1.1789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 -3.6831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 -4.7229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 11 9 1 6 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 6 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > DB04672 > 2',3'-DIDEOXY-2',3-DIDEHYDROTHYMIDINE 5'-MONOPHOSPHATE, 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-MONOPHOSPHATE > C10H13N2O7P > 304.1932 > 304.046 > [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate > InChI=1/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1/f/h11,15-16H > CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)O > CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(O)O $$$$ SDF file of DB04673 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE 52 56 0 0 0 0 0 0 0999 V2000 2.0000 0.9010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.9010 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 2.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 2.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 1.9010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 1.9010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 2.7058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1279 0.1690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6279 1.0350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1279 -3.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 2.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6279 2.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6279 1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1279 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6279 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1279 -1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6279 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6279 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -3.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0453 2.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7356 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7356 0.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0453 0.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5202 3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2105 2.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2105 0.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5202 0.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 3.2951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3179 -1.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7479 0.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4379 -1.0261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0079 -2.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2479 -2.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8179 -3.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 5 17 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 43 1 0 0 0 0 9 21 2 0 0 0 0 9 27 1 0 0 0 0 10 21 1 0 0 0 0 10 28 2 0 0 0 0 11 32 2 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > DB04673 > 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE > C22H19ClN6O3S > 482.9427 > 482.0928 > [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone > InChI=1/C22H19ClN6O3S/c23-18-1-2-19-16(11-18)12-20(27-19)33(31,32)29-9-7-28(8-10-29)22(30)21-25-13-17(14-26-21)15-3-5-24-6-4-15/h1-6,11-14,27H,7-10H2 > C1CN(CCN1C(=O)C2=NC=C(C=N2)C3=CC=NC=C3)S(=O)(=O)C4=CC5=C(N4)C=CC(=C5)Cl > C1CN(CCN1C(=O)C2=NC=C(C=N2)C3=CC=NC=C3)S(=O)(=O)C4=CC5=C(N4)C=CC(=C5)Cl $$$$ SDF file of DB04674 2-HYDROXY-3,5-DIIODOBENZOIC ACID 16 16 0 0 0 0 0 0 0999 V2000 2.5369 -2.0600 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 M END > DB04674 > 2-HYDROXY-3,5-DIIODOBENZOIC ACID > C7H4I2O3 > 389.9138 > 389.825 > 2-hydroxy-3,5-diiodobenzoic acid > InChI=1/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)/f/h11H > C1=C(C=C(C(=C1I)O)C(=O)O)I > C1=C(C=C(C(=C1I)O)C(=O)O)I $$$$ SDF file of DB04675 (2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID 136137 0 1 0 0 0 0 0999 V2000 5.5356 0.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3069 4.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2600 -0.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8241 -3.6556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4804 -4.8511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7132 -5.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4108 5.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0356 -5.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6924 5.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4522 -2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1722 4.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1406 0.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3209 0.7291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7710 3.6908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8712 -2.1561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2396 -4.0078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9705 -2.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3134 2.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2211 -0.2690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9991 1.9610 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1779 1.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 1.8160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9039 1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7251 2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6299 1.6801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4520 1.2453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9154 2.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1657 2.5245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1894 2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3952 3.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 1.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8947 3.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2581 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4455 -1.2512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4405 -0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 0.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4944 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3177 -3.5144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 -0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5087 -2.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2475 -3.8825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7396 3.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1615 -3.5144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6432 -4.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6430 -4.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7396 3.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8359 -4.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2317 -3.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7081 3.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9988 -4.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6142 4.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1610 -3.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1247 -5.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6079 -2.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0337 -1.2512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5845 3.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8493 1.6801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1583 0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9847 -1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7541 2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0839 3.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4381 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6148 0.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8205 0.8836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3408 1.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5465 1.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0824 2.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2882 2.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0609 1.4339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0129 0.9813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 2.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8635 3.5753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5332 3.0093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1462 3.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5716 2.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 3.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8072 2.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 2.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 2.1110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7118 0.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9175 3.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7904 3.6396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 2.6842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1992 -1.8203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7044 0.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0015 -0.4409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1765 -0.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 2.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3706 -0.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3478 -2.4883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3028 -0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 -1.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6860 -2.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5277 -4.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 1.2194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 -1.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5959 -4.3953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -0.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7665 -3.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0563 -4.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7381 -5.0034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3218 -4.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3792 -4.6894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5372 -4.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2926 -4.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2396 -4.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6619 3.3243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1348 4.4172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3949 -3.3785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4799 3.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2097 4.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6307 -3.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4822 -3.0259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6913 -3.8774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6681 -4.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4234 -5.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5814 -5.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5673 -0.9356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0222 2.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8398 -0.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1763 -0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5744 -1.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7931 -2.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5590 -6.1513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0181 1.5449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3151 2.3699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4901 2.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6887 3.6396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5617 3.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4791 2.6842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3331 6.1513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26 1 1 1 0 0 0 1 36 1 0 0 0 0 2 33 2 0 0 0 0 3 34 2 0 0 0 0 4 43 2 0 0 0 0 5 52 2 0 0 0 0 6 54 1 0 0 0 0 6129 1 0 0 0 0 7 55 1 0 0 0 0 7136 1 0 0 0 0 8 54 2 0 0 0 0 9 55 2 0 0 0 0 10 58 2 0 0 0 0 11 60 2 0 0 0 0 12 62 2 0 0 0 0 13 25 1 0 0 0 0 13 34 1 0 0 0 0 13 85 1 0 0 0 0 14 33 1 0 0 0 0 14 45 2 0 0 0 0 15 35 1 0 0 0 0 15 43 1 0 0 0 0 15 95 1 0 0 0 0 16 44 1 0 0 0 0 16 52 1 0 0 0 0 16111 1 0 0 0 0 17 47 1 0 0 0 0 17 58 1 0 0 0 0 17114 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 65 1 0 0 0 0 19 59 1 0 0 0 0 19 62 1 0 0 0 0 19125 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 20 66 1 0 0 0 0 21 22 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 26 1 0 0 0 0 22 29 1 1 0 0 0 22 69 1 0 0 0 0 23 24 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 25 24 1 1 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 28 1 0 0 0 0 25 74 1 0 0 0 0 26 30 1 0 0 0 0 26 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 28 31 1 6 0 0 0 28 33 1 0 0 0 0 28 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 30 32 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 31 88 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 34 35 1 0 0 0 0 35 39 1 1 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 41 1 0 0 0 0 37 93 1 0 0 0 0 38 42 2 0 0 0 0 38 94 1 0 0 0 0 39 96 1 0 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 40 51 1 6 0 0 0 40 99 1 0 0 0 0 41 46 2 0 0 0 0 41100 1 0 0 0 0 42 46 1 0 0 0 0 42101 1 0 0 0 0 44 54 1 1 0 0 0 44102 1 0 0 0 0 45 50 1 0 0 0 0 45 55 1 0 0 0 0 46103 1 0 0 0 0 47 48 1 1 0 0 0 47 52 1 0 0 0 0 47104 1 0 0 0 0 48 49 1 0 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 49 56 1 0 0 0 0 49 57 1 0 0 0 0 49107 1 0 0 0 0 50 53 1 0 0 0 0 50112 1 0 0 0 0 50113 1 0 0 0 0 51108 1 0 0 0 0 51109 1 0 0 0 0 51110 1 0 0 0 0 53 60 1 0 0 0 0 53115 1 0 0 0 0 53116 1 0 0 0 0 56117 1 0 0 0 0 56118 1 0 0 0 0 56119 1 0 0 0 0 57120 1 0 0 0 0 57121 1 0 0 0 0 57122 1 0 0 0 0 58 59 1 0 0 0 0 59 63 1 6 0 0 0 59123 1 0 0 0 0 61 62 1 0 0 0 0 61 64 1 1 0 0 0 61124 1 0 0 0 0 63126 1 0 0 0 0 63127 1 0 0 0 0 63128 1 0 0 0 0 64130 1 0 0 0 0 64131 1 0 0 0 0 64132 1 0 0 0 0 65133 1 0 0 0 0 65134 1 0 0 0 0 65135 1 0 0 0 0 M END > DB04675 > (2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID > C46H71N7O12 > 914.096 > 913.516 > (2S,5R,8S,11R,12S,15S,18S,19S)-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacos-21-ene-11,22-dicarboxylic acid > InChI=1/C46H71N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-16,24-31,33,35-36,38H,17-23H2,1-11H3,(H,47,56)(H,48,59)(H,49,57)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b50-34+/t25u,26-,27-,28-,29-,30+,31-,33-,35-,36-,38+/m0/s1/f/h47-49,51-52,61,63H > CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CCC(=NC1=O)C(=O)O)C)C)C)CC(C)C)C(=O)O)C)C)CCC(C)CC(C)C(CC2=CC=CC=C2)OC > C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)CCC(=NC1=O)C(=O)O)C)C)C)CC(C)C)C(=O)O)C)C)CCC(C)C[C@H](C)[C@H](CC2=CC=CC=C2)OC $$$$ SDF file of DB04676 Dansyllysine 51 52 0 1 0 0 0 0 0999 V2000 6.0010 1.0377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 1.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7494 5.0723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.9623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.4623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 3.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 4.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 3.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 2.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8777 5.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6096 5.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -1.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -2.0449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -1.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -2.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 0.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -2.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -3.5449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 1.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 3.8706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 2.2048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5739 5.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3372 5.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1815 6.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9258 5.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2934 6.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1429 5.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 4 24 1 0 0 0 0 4 51 1 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 35 1 0 0 0 0 7 17 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 15 8 1 1 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 24 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > DB04676 > Dansyllysine > C18H25N3O4S > 379.4738 > 379.1566 > (2S)-2-amino-6-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]hexanoic acid > InChI=1/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1/f/h22H > CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCC(C(=O)O)N > CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCC[C@@H](C(=O)O)N $$$$ SDF file of DB04677 N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMINE 33 33 0 1 0 0 0 0 0999 V2000 3.7321 1.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 27 1 0 0 0 0 10 14 2 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > DB04677 > N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMINE > C13H19N > 189.2967 > 189.1518 > N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-en-1-amine > InChI=1/C13H19N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3/t12-/m1/s1 > CC(CC1=CC=CC=C1)N(C)CC=C > C[C@H](CC1=CC=CC=C1)N(C)CC=C $$$$ SDF file of DB04678 H TYPE II TRISACCHARIDE 71 73 0 1 0 0 0 0 0999 V2000 7.7331 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 0.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -2.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -3.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 1.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -1.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3312 1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -3.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 -0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 -1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -3.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -3.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -4.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -4.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7112 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9512 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18 1 1 1 0 0 0 19 1 1 6 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 17 3 1 1 0 0 0 26 3 1 6 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 5 31 1 0 0 0 0 20 6 1 6 0 0 0 6 57 1 0 0 0 0 21 7 1 6 0 0 0 7 58 1 0 0 0 0 22 8 1 6 0 0 0 8 59 1 0 0 0 0 27 9 1 6 0 0 0 9 63 1 0 0 0 0 28 10 1 6 0 0 0 10 64 1 0 0 0 0 29 11 1 1 0 0 0 11 65 1 0 0 0 0 30 12 1 1 0 0 0 12 66 1 0 0 0 0 13 32 1 0 0 0 0 13 67 1 0 0 0 0 14 33 1 0 0 0 0 14 68 1 0 0 0 0 15 35 2 0 0 0 0 25 16 1 1 0 0 0 16 35 1 0 0 0 0 16 56 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 33 1 6 0 0 0 23 43 1 0 0 0 0 24 32 1 6 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 34 1 1 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > DB04678 > H TYPE II TRISACCHARIDE > C20H35NO15 > 529.4896 > 529.2007 > N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > InChI=1/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1/f/h21H > CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)O)CO)CO)O)O)O)O)O > C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O)O)O)O $$$$ SDF file of DB04679 H TYPE I TRISACCHARIDE 73 75 0 1 0 0 0 0 0999 V2000 6.0010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 1 0 0 0 19 1 1 1 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 18 3 1 6 0 0 0 27 3 1 1 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 31 1 0 0 0 0 21 6 1 1 0 0 0 6 57 1 0 0 0 0 22 7 1 6 0 0 0 7 59 1 0 0 0 0 23 8 1 1 0 0 0 8 60 1 0 0 0 0 26 9 1 1 0 0 0 9 64 1 0 0 0 0 28 10 1 1 0 0 0 10 65 1 0 0 0 0 29 11 1 6 0 0 0 11 66 1 0 0 0 0 30 12 1 6 0 0 0 12 67 1 0 0 0 0 13 32 1 0 0 0 0 13 71 1 0 0 0 0 14 33 1 0 0 0 0 14 72 1 0 0 0 0 34 15 1 6 0 0 0 15 73 1 0 0 0 0 20 16 1 6 0 0 0 16 34 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 26 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 32 1 1 0 0 0 24 44 1 0 0 0 0 25 33 1 1 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 35 1 6 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 36 1 0 0 0 0 34 58 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > DB04679 > H TYPE I TRISACCHARIDE > C20H37NO15 > 531.5055 > 531.2163 > (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S,6R)-2,5-dihydroxy-3-(1-hydroxyethylamino)-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol > InChI=1/C20H37NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5-31H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1 > CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)O)NC(C)O)CO)O)O)O)O)O > C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)N[C@H](C)O)CO)O)O)O)O)O $$$$ SDF file of DB04680 GALACTOSE GREASE 54 54 0 1 0 0 0 0 0999 V2000 4.2690 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -4.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -4.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -3.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -3.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -3.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -2.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -1.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 -0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 -1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 0.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 -0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -4.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 1.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 2.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 1.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 3.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 2.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7112 5.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 6.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9512 5.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 13 2 1 1 0 0 0 2 15 1 0 0 0 0 9 3 1 1 0 0 0 3 38 1 0 0 0 0 10 4 1 1 0 0 0 4 41 1 0 0 0 0 11 5 1 6 0 0 0 5 42 1 0 0 0 0 6 14 1 0 0 0 0 6 49 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 1 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > DB04680 > GALACTOSE GREASE > C16H30O8 > 350.4046 > 350.1941 > methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate > InChI=1/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16-/m1/s1 > COC(=O)CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O > COC(=O)CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O $$$$ SDF file of DB04681 BETA-METHYLLACTOSIDE 48 49 0 1 0 0 0 0 0999 V2000 6.8671 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 1.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 2.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 3.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 14 1 1 1 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 13 4 1 1 0 0 0 4 39 1 0 0 0 0 16 5 1 6 0 0 0 5 40 1 0 0 0 0 17 6 1 1 0 0 0 6 41 1 0 0 0 0 18 7 1 6 0 0 0 7 42 1 0 0 0 0 19 8 1 1 0 0 0 8 43 1 0 0 0 0 21 9 1 1 0 0 0 9 24 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 22 1 1 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 23 1 1 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > DB04681 > BETA-METHYLLACTOSIDE > C13H24O11 > 356.3231 > 356.1319 > (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1 > COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O > CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O $$$$ SDF file of DB04682 OCTYLPHENOXYPOLYETHOXYETHANOL, ALKYLPHENOL-HYDROXYPOLYOXYETHEYLENE, TRITON X-305, ANAPOE-305 65 65 0 0 0 0 0 0 0999 V2000 7.7331 1.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -7.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 6.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 6.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 5.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 5.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 6.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 7.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 7.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -6.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 7.0546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 6.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 6.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 5.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 4.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 4.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3531 5.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 6.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 5.7960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4091 5.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6360 6.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6360 8.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7891 8.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 7.5280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 6.9351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 7.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 8.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 4.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 2.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 0.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 1.5546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 0.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -2.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -2.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -1.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -3.6357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -2.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -4.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -5.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -6.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -5.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -5.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -6.6357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 65 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 M END > DB04682 > OCTYLPHENOXYPOLYETHOXYETHANOL, ALKYLPHENOL-HYDROXYPOLYOXYETHEYLENE, TRITON X-305, ANAPOE-305 > C22H38O5 > 382.5341 > 382.2719 > 2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol > InChI=1/C22H38O5/c1-21(2,3)18-22(4,5)19-6-8-20(9-7-19)27-17-16-26-15-14-25-13-12-24-11-10-23/h6-9,23H,10-18H2,1-5H3 > CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCOCCO > CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCOCCO $$$$ SDF file of DB04683 (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE 126125 0 1 0 0 0 0 0999 V2000 6.8671 -2.8100 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.3312 -2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 -1.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -3.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 6.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 6.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 5.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 6.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 6.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 6.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7235 -5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 -6.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 -7.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8512 3.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4526 3.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5398 3.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1413 3.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 -1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 -1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7269 7.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 7.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8608 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1288 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2753 1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6738 2.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3187 4.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7172 5.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3899 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5929 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9948 7.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7919 7.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9948 -1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7919 -1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 -1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 -1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 2.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 1.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0073 4.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4058 5.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4589 7.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2560 7.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1288 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8608 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 0.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8078 0.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1220 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3249 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4680 -4.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0695 -3.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2469 -5.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6454 -5.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7794 -4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3808 -3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9355 -5.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3340 -5.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5284 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 -0.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 -1.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2795 7.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1264 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8995 6.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5114 -7.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1129 -6.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2795 -7.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1264 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8995 -6.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -2.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -2.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6771 -1.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -2.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -2.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 1 0 0 0 1 9 2 0 0 0 0 39 2 1 1 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 47 1 0 0 0 0 5 42 2 0 0 0 0 6 43 2 0 0 0 0 7 49 1 0 0 0 0 8122 1 0 0 0 0 50 10 1 6 0 0 0 10125 1 0 0 0 0 11 51 1 0 0 0 0 11126 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 20 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 22 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 23 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 25 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 24 1 0 0 0 0 19 66 1 0 0 0 0 19 67 1 0 0 0 0 20 26 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 21 27 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 28 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 23 29 1 0 0 0 0 23 74 1 0 0 0 0 23 75 1 0 0 0 0 24 30 1 0 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 25 31 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 26 33 1 0 0 0 0 26 80 1 0 0 0 0 26 81 1 0 0 0 0 27 32 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 28 34 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 29 38 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 30 42 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 31 43 1 0 0 0 0 31 90 1 0 0 0 0 31 91 1 0 0 0 0 32 45 1 0 0 0 0 32 92 1 0 0 0 0 32 93 1 0 0 0 0 33 34 2 0 0 0 0 33 94 1 0 0 0 0 34 95 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 96 1 0 0 0 0 35 97 1 0 0 0 0 36 40 1 0 0 0 0 36 98 1 0 0 0 0 36 99 1 0 0 0 0 37 41 1 0 0 0 0 37100 1 0 0 0 0 37101 1 0 0 0 0 38 41 2 0 0 0 0 38102 1 0 0 0 0 39 44 1 0 0 0 0 39 47 1 0 0 0 0 39103 1 0 0 0 0 40 46 1 0 0 0 0 40104 1 0 0 0 0 40105 1 0 0 0 0 41106 1 0 0 0 0 44107 1 0 0 0 0 44108 1 0 0 0 0 45109 1 0 0 0 0 45110 1 0 0 0 0 45111 1 0 0 0 0 46 48 1 0 0 0 0 46112 1 0 0 0 0 46113 1 0 0 0 0 47114 1 0 0 0 0 47115 1 0 0 0 0 48116 1 0 0 0 0 48117 1 0 0 0 0 48118 1 0 0 0 0 49 50 1 0 0 0 0 49119 1 0 0 0 0 49120 1 0 0 0 0 50 51 1 0 0 0 0 50121 1 0 0 0 0 51123 1 0 0 0 0 51124 1 0 0 0 0 M END > DB04683 > (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE > C40H75O10P > 746.9913 > 746.5098 > [(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate > InChI=1/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1/f/h45H > CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCC > CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCC\C=C/CCCCCC $$$$ SDF file of DB04684 BIS(HEXAMETHYLENE)TRIAMINE 44 43 0 0 0 0 0 0 0999 V2000 8.5991 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1982 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 32 1 0 0 0 0 2 14 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 15 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 M END > DB04684 > BIS(HEXAMETHYLENE)TRIAMINE > C12H29N3 > 215.3788 > 215.2361 > N-(6-aminohexyl)hexane-1,6-diamine > InChI=1/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2 > C(CCCNCCCCCCN)CCN > C(CCCNCCCCCCN)CCN $$$$ SDF file of DB04685 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE 60 64 0 1 0 0 0 0 0999 V2000 2.6443 -1.5559 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -1.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.7920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.7469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2321 -0.7469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9230 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8198 -1.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5931 -2.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 -1.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9899 -3.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6796 -2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1066 -0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9845 -2.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6977 -3.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1247 -2.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 -3.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9156 -0.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5722 -3.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8886 -4.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9337 -1.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1710 -4.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9751 -4.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1655 -4.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -0.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 -1.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -0.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 0.7411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 1.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -2.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 -1.8277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -1.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5402 -0.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2366 -2.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2641 -4.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1895 -2.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 -4.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -2.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8508 0.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1888 -3.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 -5.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5001 -1.7437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9188 -5.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 -4.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3308 -0.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5299 -5.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 17 2 0 0 0 0 5 26 2 0 0 0 0 11 6 1 6 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 6 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 6 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 16 21 2 0 0 0 0 16 24 1 0 0 0 0 18 25 2 0 0 0 0 18 43 1 0 0 0 0 19 27 1 0 0 0 0 19 44 1 0 0 0 0 20 28 1 0 0 0 0 20 45 1 0 0 0 0 21 29 1 0 0 0 0 21 46 1 0 0 0 0 22 30 2 0 0 0 0 22 47 1 0 0 0 0 23 31 2 0 0 0 0 23 48 1 0 0 0 0 24 32 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 33 2 0 0 0 0 27 52 1 0 0 0 0 28 34 2 0 0 0 0 28 53 1 0 0 0 0 29 35 2 0 0 0 0 29 54 1 0 0 0 0 30 33 1 0 0 0 0 30 55 1 0 0 0 0 31 34 1 0 0 0 0 31 56 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > DB04685 > 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE > C28H25FN2O4 > 472.5075 > 472.1798 > 1-[(2R,4S,5R)-4-fluoro-5-[tri(phenyl)methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione > InChI=1/C28H25FN2O4/c29-23-18-26(31-17-16-25(32)30-27(31)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,32,33)/t23-,24+,26+/m0/s1/f/h30H > C1C(C(OC1N2C=CC(=O)NC2=O)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)F > C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)F $$$$ SDF file of DB04687 DIMETHYL THIOPHOSPHATE 14 13 0 0 0 0 0 0 0999 V2000 4.2321 -1.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4330 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > DB04687 > DIMETHYL THIOPHOSPHATE > C2H7O3PS > 142.1139 > 141.9854 > hydroxy-dimethoxy-sulfanylidenephosphorane > InChI=1/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)/f/h3H > COP(=S)(O)OC > COP(=S)(O)OC $$$$ SDF file of DB04688 ECGONINE METHYL ESTER 31 32 0 1 0 0 0 0 0999 V2000 2.5369 -0.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -2.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4755 -2.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 2.4755 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8517 0.5270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1105 1.4929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3165 -0.7161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6836 -0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9424 0.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 0.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8739 3.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -1.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 -3.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6446 -0.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3175 2.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 -1.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 -0.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4716 -0.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5337 0.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1545 1.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 1.2966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 0.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 0.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 3.6516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5639 3.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 3.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5956 -3.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1181 -3.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -3.4705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 1 28 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 1 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 6 0 0 0 7 11 1 0 0 0 0 7 13 1 1 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > DB04688 > ECGONINE METHYL ESTER > C10H17NO3 > 199.2469 > 199.1208 > methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate > InChI=1/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1 > CN1C2CCC1C(C(C2)O)C(=O)OC > CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)OC $$$$ SDF file of DB04689 2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID 70 74 0 0 0 0 0 0 0999 V2000 11.2149 -0.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 -0.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4732 2.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 3.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 1.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 1.0348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9470 -0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8130 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9470 -1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8130 0.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0809 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0809 -2.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9470 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7069 -0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0809 0.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7069 1.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1527 0.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6130 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3489 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1527 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4829 -0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6130 -0.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6168 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0809 -3.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 -0.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 -0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 -0.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 1.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 0.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4771 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3450 0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 2.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2091 1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3489 -0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0771 0.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2168 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0809 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5575 -1.6623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1590 -2.3525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4703 -2.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8689 -1.6873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9470 1.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6998 -1.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5440 1.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6998 1.8847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9503 0.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7474 0.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8814 -1.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0843 -1.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1487 -0.6028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2183 0.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0154 0.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4609 -3.2699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0809 -3.8899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7009 -3.2699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 -1.3899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0139 -1.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 0.2301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 1.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 2.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 2.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4217 1.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2067 1.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8131 -0.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6128 1.0763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2192 -1.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6190 -0.5437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 32 2 0 0 0 0 4 34 1 0 0 0 0 4 70 1 0 0 0 0 5 34 2 0 0 0 0 6 17 1 0 0 0 0 6 28 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 12 24 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 2 0 0 0 0 13 44 1 0 0 0 0 14 22 2 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 31 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 34 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 35 37 1 0 0 0 0 35 65 1 0 0 0 0 36 38 2 0 0 0 0 36 66 1 0 0 0 0 37 39 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > DB04689 > 2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID > C33H31NO5 > 521.6029 > 521.2202 > 2-[5-[3-[6-(benzoyl)-1-propylnaphthalen-2-yl]oxypropoxy]indol-1-yl]acetic acid > InChI=1/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)/f/h35H > CCCC1=C(C=CC2=C1C=CC(=C2)C(=O)C3=CC=CC=C3)OCCCOC4=CC5=C(C=C4)N(C=C5)CC(=O)O > CCCC1=C(C=CC2=C1C=CC(=C2)C(=O)C3=CC=CC=C3)OCCCOC4=CC5=C(C=C4)N(C=C5)CC(=O)O $$$$ SDF file of DB04690 Camptothecin 42 46 0 1 0 0 0 0 0999 V2000 4.6140 4.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 1.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 4.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1436 -1.2288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 2.5786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 0.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 -0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5080 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 3.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9980 1.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 -2.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 -2.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 -3.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 -3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 -4.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 0.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 0.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0930 2.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4074 3.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 4.1937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 3.4978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 -1.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3017 1.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5384 1.9991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4575 1.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6818 1.1735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -3.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 -2.9695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 -4.7062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3095 -4.5297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 7 2 1 1 0 0 0 2 38 1 0 0 0 0 3 15 2 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 14 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > DB04690 > Camptothecin > C20H16N2O4 > 348.352 > 348.111 > 4-ethyl-4-hydroxy-1,12-dihydro-4h-2-oxa-6,12a-diaza- Dibenzo[b,h]fluorene-3,13-dione > InChI=1/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 > CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O > CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O $$$$ SDF file of DB04692 (E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER 82 83 0 1 0 0 0 0 0999 V2000 3.0778 -1.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8595 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3954 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9935 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 0.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5294 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1275 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0948 1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2857 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7974 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2615 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2615 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3954 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3954 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1275 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5294 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7256 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9935 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5294 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2256 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2256 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5916 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 -0.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 1.8611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7148 1.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 1.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3343 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7984 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7984 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5294 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3343 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0854 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8585 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7054 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8175 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6644 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4375 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1275 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0663 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0663 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6886 -0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9156 0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7625 -0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7625 -1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5356 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6886 -2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2816 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1285 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9016 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5419 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5284 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 20 2 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 23 2 0 0 0 0 5 32 1 0 0 0 0 5 39 1 0 0 0 0 6 31 2 0 0 0 0 7 32 2 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 49 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 50 1 0 0 0 0 19 10 1 1 0 0 0 10 23 1 0 0 0 0 10 55 1 0 0 0 0 21 11 1 6 0 0 0 11 31 1 0 0 0 0 11 63 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 1 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 18 25 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 52 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 54 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 32 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 33 1 0 0 0 0 28 64 1 0 0 0 0 29 34 2 0 0 0 0 29 65 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 33 38 2 0 0 0 0 33 66 1 0 0 0 0 34 38 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 M END > DB04692 > (E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER > C29H42N4O7 > 558.6664 > 558.3054 > ethyl (Z)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-phenylacetyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate > InChI=1/C29H42N4O7/c1-7-39-22(34)14-13-21(17-20-15-16-30-25(20)35)31-27(37)24(19-11-9-8-10-12-19)32-26(36)23(18(2)3)33-28(38)40-29(4,5)6/h8-14,18,20-21,23-24H,7,15-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/b14-13+/t20-,21?,23-,24-/m0/s1/f/h30-33H > CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(C2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C > CCOC(=O)\C=C/C(C[C@@H]1CCNC1=O)NC(=O)[C@H](C2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C $$$$ SDF file of DB04693 (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE 46 49 0 1 0 0 0 0 0999 V2000 8.6500 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 -0.5785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.9215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -0.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7430 -1.6270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -0.9732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 0.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 -0.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7664 0.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7461 -2.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 0.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 -2.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -2.6527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -2.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 1 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 6 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 6 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 1 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 1 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 6 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 M END > DB04693 > (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE > C18H26O2 > 274.3978 > 274.1933 > (5S,8R,9R,10S,13S,14S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione > InChI=1/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1 > CC12CCC3C(C1CCC2=O)CCC4C3CCC(=O)C4 > C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@H]3CCC(=O)C4 $$$$ SDF file of DB04694 2,6-anhydro-3-deoxy-3-fluoronononic acid 33 33 0 1 0 0 0 0 0999 V2000 4.2690 -3.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 0.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -2.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 2.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 2.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 11 3 1 1 0 0 0 3 26 1 0 0 0 0 12 4 1 6 0 0 0 4 29 1 0 0 0 0 14 5 1 6 0 0 0 5 30 1 0 0 0 0 16 6 1 1 0 0 0 6 31 1 0 0 0 0 7 17 1 0 0 0 0 7 32 1 0 0 0 0 8 18 1 0 0 0 0 8 33 1 0 0 0 0 9 17 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 1 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 1 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 6 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > DB04694 > 2,6-anhydro-3-deoxy-3-fluoronononic acid > C9H15FO8 > 270.209 > 270.0751 > (2R,3R,4R,5R,6S)-3-fluoro-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > InChI=1/C9H15FO8/c10-3-5(14)6(15)8(4(13)2(12)1-11)18-7(3)9(16)17/h2-8,11-15H,1H2,(H,16,17)/t2-,3-,4-,5+,6-,7+,8+/m1/s1/f/h16H > C(C(C(C1C(C(C(C(O1)C(=O)O)F)O)O)O)O)O > C([C@H]([C@H]([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)F)O)O)O)O)O $$$$ SDF file of DB04695 FARNESYL THIOPYROPHOSPHATE 52 51 0 1 0 0 0 0 0999 V2000 12.3923 -0.6415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.1415 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 14.9904 -0.1415 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 0.7245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7583 -1.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.6415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4904 0.7245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -1.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -1.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -1.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 0.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 0.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 0.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0683 1.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -0.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1804 1.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 5 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > DB04695 > FARNESYL THIOPYROPHOSPHATE > C15H28O6P2S > 398.3917 > 398.1082 > phosphonooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphosphinic acid > InChI=1/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+/f/h16-17,19H > CC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)C > CC(=CCC/C(=C/CC/C(=C/CSP(=O)(O)OP(=O)(O)O)/C)/C)C $$$$ SDF file of DB04696 4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN 44 48 0 0 0 0 0 0 0999 V2000 8.5367 2.6126 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.7731 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0541 -4.1103 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 0.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9081 0.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0046 3.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 -1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4836 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0421 -1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1600 -2.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4505 -1.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0421 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2828 -3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4233 1.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -2.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9521 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0580 -3.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9601 -2.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5970 2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8913 2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8309 2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9159 -1.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2630 -3.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8983 0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -1.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 1.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8942 -2.8268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4854 -1.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4982 -2.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4163 2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 4.1103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 5 16 2 0 0 0 0 6 30 1 0 0 0 0 6 43 1 0 0 0 0 7 31 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 18 2 0 0 0 0 11 20 1 0 0 0 0 12 19 2 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 24 2 0 0 0 0 15 22 1 0 0 0 0 15 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 18 26 1 0 0 0 0 18 34 1 0 0 0 0 19 27 1 0 0 0 0 19 35 1 0 0 0 0 20 28 2 0 0 0 0 20 36 1 0 0 0 0 21 29 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 25 40 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 28 41 1 0 0 0 0 29 31 1 0 0 0 0 29 42 1 0 0 0 0 M END > DB04696 > 4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN > C24H13Br2ClO4 > 560.6186 > 557.8869 > 3,3-bis(3-bromo-4-hydroxyphenyl)-7-chloro-1h,3h- Benzo[de]isochromen-1-one > InChI=1/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H > C1=CC2=C(C=CC3=C2C(=C1)C(OC3=O)(C4=CC(=C(C=C4)O)Br)C5=CC(=C(C=C5)O)Br)Cl > C1=CC2=C(C=CC3=C2C(=C1)C(OC3=O)(C4=CC(=C(C=C4)O)Br)C5=CC(=C(C=C5)O)Br)Cl $$$$ SDF file of DB04697 TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE 116119 0 1 0 0 0 0 0999 V2000 10.6511 -0.7761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 -1.7761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 0.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 5.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.4310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5171 0.7239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3831 -1.7761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 2.2970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 -6.7761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 4.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5171 -8.2761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7851 -8.2761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 6.6271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 6.6271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 8.3592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 7.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1152 -0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2492 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3831 -0.7761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1152 -1.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9812 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5171 -3.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5171 -5.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9812 -2.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8472 -0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3831 -3.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 -3.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3831 -4.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 -4.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8472 -1.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8100 1.4310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5171 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2242 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5171 2.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5171 -2.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5171 -6.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8100 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 2.2970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8100 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 -7.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 3.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 4.8951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8100 4.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 5.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 5.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 5.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 6.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 7.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5782 -1.0861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8506 0.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6477 0.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8462 -1.0861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9031 -2.3587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5046 -1.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5827 0.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3797 0.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0540 -2.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0540 -5.5861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3797 -2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5827 -2.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0593 -0.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4578 -0.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9937 -3.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5952 -3.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4390 -3.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0405 -3.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5727 0.8582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9937 -4.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5952 -5.3587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0405 -4.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4390 -5.3587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4578 -1.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0593 -2.3587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6626 1.8694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6626 0.9926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0787 2.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9555 2.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9201 -2.0861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7292 -6.8587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1277 -6.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6200 2.8339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 1.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3926 1.2189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7023 0.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9300 4.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.3581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5171 -8.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0540 -7.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7851 -8.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2481 -7.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9177 4.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2274 4.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 2.8339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 0.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8926 5.9732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 6.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.8339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 5.5491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 5.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 7.2377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 6.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 6.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 7.1641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 8.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 8.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 8.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 2 0 0 0 0 2 36 2 0 0 0 0 3 38 2 0 0 0 0 4 42 2 0 0 0 0 5 49 2 0 0 0 0 6 53 1 0 0 0 0 6112 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 20 8 1 1 0 0 0 8 36 1 0 0 0 0 8 85 1 0 0 0 0 9 38 1 0 0 0 0 39 9 1 6 0 0 0 9 88 1 0 0 0 0 10 37 1 0 0 0 0 10 41 2 0 0 0 0 11 42 1 0 0 0 0 44 11 1 1 0 0 0 11 92 1 0 0 0 0 12 41 1 0 0 0 0 12 94 1 0 0 0 0 12 95 1 0 0 0 0 13 41 1 0 0 0 0 13 96 1 0 0 0 0 13 97 1 0 0 0 0 14 49 1 0 0 0 0 14110 1 0 0 0 0 14111 1 0 0 0 0 15 54 1 0 0 0 0 15 55 2 0 0 0 0 16 55 1 0 0 0 0 16113 1 0 0 0 0 16114 1 0 0 0 0 17 55 1 0 0 0 0 17115 1 0 0 0 0 17116 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 33 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 26 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 36 1 0 0 0 0 23 64 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 37 1 0 0 0 0 24 65 1 0 0 0 0 25 31 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 31 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 29 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 30 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 35 1 0 0 0 0 32 38 1 6 0 0 0 32 74 1 0 0 0 0 34 35 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 39 40 1 0 0 0 0 39 42 1 0 0 0 0 39 89 1 0 0 0 0 40 43 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 43 46 2 0 0 0 0 43 47 1 0 0 0 0 44 45 1 0 0 0 0 44 49 1 0 0 0 0 44 93 1 0 0 0 0 45 48 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 46 50 1 0 0 0 0 46100 1 0 0 0 0 47 51 2 0 0 0 0 47101 1 0 0 0 0 48 52 1 0 0 0 0 48102 1 0 0 0 0 48103 1 0 0 0 0 50 53 2 0 0 0 0 50104 1 0 0 0 0 51 53 1 0 0 0 0 51105 1 0 0 0 0 52 54 1 0 0 0 0 52106 1 0 0 0 0 52107 1 0 0 0 0 54108 1 0 0 0 0 54109 1 0 0 0 0 M END > DB04697 > TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE > C38H61N11O6 > 767.961 > 767.4806 > (2S)-N-[(2R)-1-[[(2S)-1-amino-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-[(2R)-3-cyclohexyl-2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]propanoyl]azetidine-2-carboxamide > InChI=1/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25?,26?,28-,29+,30+,31-/m0/s1/f/h46-48H,39-43H2 > C1CCC(CC1)CC(C(=O)N2CCC2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCCN=C(N)N)C(=O)N)NC(=O)C4CCC(CC4)CN=C(N)N > C1CCC(CC1)C[C@H](C(=O)N2CC[C@H]2C(=O)N[C@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N)NC(=O)C4CCC(CC4)CN=C(N)N $$$$ SDF file of DB04698 N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE-2-SULFONAMIDE 33 36 0 0 0 0 0 0 0999 V2000 8.1962 0.4677 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6995 -0.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6928 1.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 0.9711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8402 0.8847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0366 -0.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5122 0.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0155 -0.7238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 1.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -2.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0579 1.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1285 0.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 24 2 0 0 0 0 8 10 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 M END > DB04698 > N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE-2-SULFONAMIDE > C14H9N5O4S > 343.3174 > 343.0375 > 9-oxo-N-(2H-tetrazol-5-yl)xanthene-2-sulfonamide > InChI=1/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19)/f/h17-18H > C1=CC=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)S(=O)(=O)NC4=NNN=N4 > C1=CC=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)S(=O)(=O)NC4=NNN=N4 $$$$ SDF file of DB04699 4-Butyrolactone 12 12 0 0 0 0 0 0 0999 V2000 2.8090 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 0.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 0.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 0.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > DB04699 > 4-Butyrolactone > C4H6O2 > 86.0892 > 86.0368 > oxolan-2-one > InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 > C1CC(=O)OC1 > C1CC(=O)OC1 $$$$ SDF file of DB04700 GLUTATHIONE SULFINATE 39 38 0 1 0 0 0 0 0999 V2000 5.1350 -2.9050 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 1.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 2.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -2.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -2.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -0.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 6 0 0 0 1 7 2 0 0 0 0 1 17 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 20 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 6 20 2 0 0 0 0 8 22 1 0 0 0 0 8 39 1 0 0 0 0 9 22 2 0 0 0 0 13 10 1 6 0 0 0 10 18 1 0 0 0 0 10 29 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 32 1 0 0 0 0 16 12 1 6 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > DB04700 > GLUTATHIONE SULFINATE > C10H17N3O8S > 339.3223 > 339.0736 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfinopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1/f/h12-13,15,18,20H > C(CC(=O)NC(CS(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N > C(CC(=O)N[C@@H](CS(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N $$$$ SDF file of DB04701 S-METHYL-GLUTATHIONE 40 39 0 1 0 0 0 0 0999 V2000 7.7331 -1.1550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -0.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 21 2 0 0 0 0 11 8 1 6 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 0 0 0 0 14 10 1 1 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > DB04701 > S-METHYL-GLUTATHIONE > C11H19N3O6S > 321.3501 > 321.0995 > (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid > InChI=1/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1/f/h13-14,16,19H > CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N > CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N $$$$ SDF file of DB04702 S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGENTHIODIPHOSPHATE 39 38 0 1 0 0 0 0 0999 V2000 8.9282 -0.6415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.1415 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 11.5263 -0.1415 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 0.7245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -1.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.6415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 0.7245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 0.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 1.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7163 1.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 5 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > DB04702 > S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGENTHIODIPHOSPHATE > C10H20O6P2S > 330.2747 > 330.0456 > [(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-phosphonooxyphosphinic acid > InChI=1/C10H20O6P2S/c1-9(2)5-4-6-10(3)7-8-19-18(14,15)16-17(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+/f/h11-12,14H > CC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C > CC(=CCC/C(=C/CSP(=O)(O)OP(=O)(O)O)/C)C $$$$ SDF file of DB04704 (3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL 75 78 0 1 0 0 0 0 0999 V2000 10.1362 0.2341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.7629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.7105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.7105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -2.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.7105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 -0.4058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -2.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -2.2174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.5447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -3.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4964 1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.2662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2352 0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7855 2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 2.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4319 2.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0747 3.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 -2.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7587 -2.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 -1.3105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6654 -0.2817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.3245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.8182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -0.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -3.1365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.9095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -4.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.2126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -4.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -4.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8825 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4758 2.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4278 1.4447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6459 1.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0426 0.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5977 0.6481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4954 1.0818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0887 1.6141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7650 3.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1717 2.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 2.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8934 2.5280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8459 1.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9704 1.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6640 3.6161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2673 4.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4854 4.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 1 63 1 0 0 0 0 23 2 1 1 0 0 0 2 66 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 1 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 6 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 6 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 1 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > DB04704 > (3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL > C27H46O2 > 402.6529 > 402.3498 > (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol > InChI=1/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1 > CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O > CC(C)CCC[C@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O $$$$ SDF file of DB04705 (3BETA)-CHOLEST-5-ENE-3,25-DIOL 75 78 0 1 0 0 0 0 0999 V2000 2.5357 -3.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0747 3.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.7745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.7745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -2.2745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.7745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 -0.4697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -2.2813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.4808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.3301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5179 1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 1.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 2.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8135 3.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7146 2.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 -2.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7587 -2.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 -1.3745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6654 -0.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -0.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.8597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.6892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -3.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.2506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -4.4637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.6614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -4.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -4.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.3466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 0.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.0673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 0.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 1.6866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 1.6391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0672 1.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4739 1.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0061 3.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2242 3.2975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6209 2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9072 3.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3039 2.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5219 1.8943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6814 3.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23 1 1 1 0 0 0 1 66 1 0 0 0 0 2 27 1 0 0 0 0 2 75 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 1 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 6 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 6 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 6 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 M END > DB04705 > (3BETA)-CHOLEST-5-ENE-3,25-DIOL > C27H46O2 > 402.6529 > 402.3498 > (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol > InChI=1/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 > CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C > C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C $$$$ SDF file of DB04706 (3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL 75 78 0 1 0 0 0 0 0999 V2000 7.9506 -3.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.3308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.3308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -1.8308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.3308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 -0.0261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -1.8377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.8723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1857 0.9244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -2.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.8865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5179 1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0962 3.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 3.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 -2.1263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7587 -2.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 -0.9308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6654 0.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.2518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.2455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6116 -2.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.2892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.6692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.6692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.8069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.7915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -4.0201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.9049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.9029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.2547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -3.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0672 2.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4739 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1781 2.7765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5577 4.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6821 4.4437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6347 3.5682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8704 2.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3492 3.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6147 4.0508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 0 1 63 1 0 0 0 0 23 2 1 1 0 0 0 2 66 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 1 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 6 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 6 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 6 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > DB04706 > (3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL > C27H46O2 > 402.6529 > 402.3498 > (3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol > InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1 > CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C > CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C $$$$ SDF file of DB04707 HYDROXYFASUDIL 38 40 0 1 0 0 0 0 0999 V2000 3.1235 -0.1427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 -0.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 -0.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 3.8919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 -1.1427 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6235 -3.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 2.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 -2.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 1.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 1.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 2.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 2.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 -1.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 -0.9721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 -0.9721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -1.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 -3.0362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 -2.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -2.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -3.0362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4855 -3.9378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -3.6023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 -3.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 2.6673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 3.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 1.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 2.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > DB04707 > HYDROXYFASUDIL > C14H17N3O3S > 307.3681 > 307.0991 > 5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one > InChI=1/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)/f/h16H > C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CNC3=O > C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CNC3=O $$$$ SDF file of DB04708 (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE 87 92 0 1 0 0 0 0 0999 V2000 7.2459 -1.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1039 1.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1326 -4.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 4.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 3.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4891 0.5573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7253 3.6363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7755 -5.7280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 -2.0112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4396 0.2466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7592 -2.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 -3.6207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4863 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -2.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7503 1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4379 -0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -3.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4396 0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 1.9415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4863 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3931 2.8920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3634 -1.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -3.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9411 1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3716 3.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 -2.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 -3.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4648 -4.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4426 1.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9411 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6823 4.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7748 3.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9441 2.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4426 1.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9441 2.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0144 4.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6608 4.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 5.2361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3106 6.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 4.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3251 5.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9714 5.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 6.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3036 5.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 -1.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2201 -2.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2201 -3.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 -3.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2972 0.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1328 1.6851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 1.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0219 0.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3309 -0.3655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 -0.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8898 1.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 -5.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8725 -4.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7864 2.7641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -1.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -4.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9854 3.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3922 2.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -2.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -3.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9179 4.2256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 1.9279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8226 1.9780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2502 0.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 -6.1894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3821 -5.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 3.3796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0626 1.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2550 3.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4078 4.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0748 3.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 4.6236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 6.8044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 6.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 4.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 4.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 6.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 6.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9110 6.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5781 5.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4962 6.5391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 21 2 1 6 0 0 0 2 68 1 0 0 0 0 3 30 2 0 0 0 0 4 34 1 0 0 0 0 40 4 1 6 0 0 0 5 34 2 0 0 0 0 6 42 1 0 0 0 0 6 45 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 53 1 0 0 0 0 23 8 1 1 0 0 0 8 34 1 0 0 0 0 8 67 1 0 0 0 0 9 30 1 0 0 0 0 9 71 1 0 0 0 0 9 72 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 6 0 0 0 10 15 1 0 0 0 0 10 47 1 0 0 0 0 11 16 1 1 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 6 0 0 0 13 50 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 15 24 2 0 0 0 0 16 21 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 22 30 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 60 1 0 0 0 0 24 28 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 2 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 31 35 1 0 0 0 0 31 69 1 0 0 0 0 32 36 2 0 0 0 0 32 70 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 37 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 38 43 1 0 0 0 0 38 76 1 0 0 0 0 39 44 2 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 45 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 43 46 2 0 0 0 0 43 85 1 0 0 0 0 44 46 1 0 0 0 0 44 86 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 46 87 1 0 0 0 0 M END > DB04708 > (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE > C37H41N3O6 > 623.7379 > 623.2995 > [(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2-(phenylmethyl)-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate > InChI=1/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1/f/h40H,38H2 > C1COCC1OC(=O)NC(CC2=CC=CC=C2)C(CC3(C(=O)C(=CN3)C4CC(C5=CC=CC=C45)CC(=O)N)CC6=CC=CC=C6)O > C1COC[C@H]1OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@]3(C(=O)C(=CN3)[C@@H]4C[C@@H](C5=CC=CC=C45)CC(=O)N)CC6=CC=CC=C6)O $$$$ SDF file of DB04709 (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE 44 48 0 1 0 0 0 0 0999 V2000 7.4441 -1.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6889 1.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5386 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0386 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.6370 1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 0.2933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4050 1.1593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4690 0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6593 3.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7278 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5253 3.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2379 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4332 0.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -3.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -3.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 -3.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0526 1.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3607 2.6695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3050 -0.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0050 1.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2569 -0.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0603 0.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3545 3.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1164 2.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3191 1.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9399 2.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1070 3.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2621 4.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 -1.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 -3.3839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9203 -3.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4777 -4.2279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 1 0 0 0 10 16 1 0 0 0 0 10 30 1 1 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > DB04709 > (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE > C20H18N2O4 > 350.3679 > 350.1267 > Rel-(3ar,4s,7r,7as)-3a,4,7,7a-tetrahydro-2-(4-nitro-1- Naphthalenyl)-4,7-ethano-1h-isoindole-1,3(2h)-dione > InChI=1/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11?,12?,17-,18+ > C1CC2CCC1C3C2C(=O)N(C3=O)C4=CC=C(C5=CC=CC=C54)[N+](=O)[O-] > C1CC2CCC1[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C5=CC=CC=C54)[N+](=O)[O-] $$$$ SDF file of DB04710 (E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER 90 91 0 1 0 0 0 0 0999 V2000 7.2828 -3.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1928 -0.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1873 -0.3931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7587 0.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 1.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 0.2341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3911 -3.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5561 -2.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 -3.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 0.7295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3684 1.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1764 -0.6022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5722 -1.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6426 -1.9997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 -1.8021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6105 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0227 -1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 -0.0795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7137 -2.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 -2.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3739 1.4340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9671 2.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7861 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5549 3.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7696 0.3114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3574 1.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 0.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1482 4.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5494 3.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3520 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9507 2.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1709 -0.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5776 -1.6202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8080 1.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9899 -2.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9789 -2.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 2.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9734 -2.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4734 -3.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4516 -3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1947 -4.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 -1.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1245 -0.6464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0412 -1.4391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -1.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -1.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9516 0.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 -3.2901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1473 -2.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6260 0.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 -3.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4531 2.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5364 2.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 1.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9383 3.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8448 -0.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3863 0.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7328 1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7408 1.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5818 3.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 4.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7146 4.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6142 3.6686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1660 2.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4846 2.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8120 -1.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4168 1.6325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9686 0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2871 0.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3843 1.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6985 2.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5171 2.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9421 -1.1187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4883 -2.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6254 -2.9308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4914 -2.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9366 -1.2232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 1.4427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 1.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 2.7225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 3.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2212 -4.1753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6096 -3.6093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6555 -4.4849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7799 -4.5308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 23 2 0 0 0 0 3 28 2 0 0 0 0 4 34 2 0 0 0 0 5 36 1 0 0 0 0 5 39 1 0 0 0 0 6 36 2 0 0 0 0 7 38 2 0 0 0 0 8 14 1 0 0 0 0 8 43 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 54 1 0 0 0 0 18 10 1 1 0 0 0 10 23 1 0 0 0 0 10 57 1 0 0 0 0 21 11 1 6 0 0 0 11 28 1 0 0 0 0 11 61 1 0 0 0 0 26 12 1 6 0 0 0 12 34 1 0 0 0 0 12 69 1 0 0 0 0 35 13 1 1 0 0 0 13 38 1 0 0 0 0 13 81 1 0 0 0 0 14 40 2 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 25 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 58 1 0 0 0 0 25 33 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 36 1 0 0 0 0 33 76 1 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 40 42 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 42 43 2 0 0 0 0 42 87 1 0 0 0 0 43 44 1 0 0 0 0 44 88 1 0 0 0 0 44 89 1 0 0 0 0 44 90 1 0 0 0 0 M END > DB04710 > (E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER > C30H46N6O8 > 618.7216 > 618.3377 > ethyl (Z,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methyl1,2-oxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate > InChI=1/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1/f/h31-35H > CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C2=NOC(=C2)C > CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)C2=NOC(=C2)C $$$$ SDF file of DB04712 ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE 41 43 0 1 0 0 0 0 0999 V2000 2.5369 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -1.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1648 -1.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 -2.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6648 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6648 -2.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1648 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 1.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 2.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 0.9891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2474 -0.1929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5572 0.2056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8548 -1.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3548 0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3548 -2.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9748 0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9748 -2.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7848 -1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 1 30 1 0 0 0 0 10 2 1 1 0 0 0 2 31 1 0 0 0 0 11 3 1 6 0 0 0 3 32 1 0 0 0 0 4 13 1 0 0 0 0 4 35 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 12 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 1 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > DB04712 > ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE > C15H19N3O4 > 305.3291 > 305.1376 > (5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydroimidazo[2,1-f]pyridine-6,7,8-triol > InChI=1/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/t11-,12-,13+,14-/m1/s1 > C1=CC=C(C=C1)NCC2=CN3C(C(C(C(C3=N2)O)O)O)CO > C1=CC=C(C=C1)NCC2=CN3[C@@H]([C@H]([C@@H]([C@H](C3=N2)O)O)O)CO $$$$ SDF file of DB04713 4-IODOPHENYLALANINE 23 23 0 1 0 0 0 0 0999 V2000 2.8660 -3.3100 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 6 4 1 6 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M END > DB04713 > 4-IODOPHENYLALANINE > C9H10INO2 > 291.0857 > 290.9756 > (2R)-2-amino-3-(4-iodophenyl)propanoic acid > InChI=1/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1/f/h12H > C1=CC(=CC=C1CC(C(=O)O)N)I > C1=CC(=CC=C1C[C@H](C(=O)O)N)I $$$$ SDF file of DB04714 ISOPENTENYL PYROPHOSPHATE 26 25 0 1 0 0 0 0 0999 V2000 6.3301 -0.2685 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 -0.2685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -1.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.2434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.2434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.4585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2522 1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 11 1 0 0 0 0 5 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > DB04714 > ISOPENTENYL PYROPHOSPHATE > C5H12O7P2 > 246.0921 > 246.0058 > 3-methylbut-3-enyl phosphono hydrogen phosphate > InChI=1/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/f/h6-7,9H > CC(=C)CCOP(=O)(O)OP(=O)(O)O > CC(=C)CCOP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB04715 IMIDAZOPYRIDAZIN 1 41 44 0 0 0 0 0 0 0999 V2000 11.5225 0.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.0344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.5344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 -2.3391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 -0.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5870 0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5655 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9192 0.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8762 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2298 1.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2083 2.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8547 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1653 2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 -1.1332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -0.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -1.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -1.5093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -1.5093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -2.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4800 -1.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9796 -0.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8158 2.3772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4009 2.7113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7547 2.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5760 2.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3580 3.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 2 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 14 2 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > DB04715 > IMIDAZOPYRIDAZIN 1 > C18H18N4O > 306.3617 > 306.1481 > 1-[3-[6-(cyclopropylmethylamino)imidazo[2,3-f]pyridazin-3-yl]phenyl]ethanone > InChI=1/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)/f/h19H > CC(=O)C1=CC=CC(=C1)C2=CN=C3N2N=C(C=C3)NCC4CC4 > CC(=O)C1=CC=CC(=C1)C2=CN=C3N2N=C(C=C3)NCC4CC4 $$$$ SDF file of DB04716 2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE 39 42 0 0 0 0 0 0 0999 V2000 8.0941 1.3330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 2.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 -1.6630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 -0.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 2.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 -0.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 -0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 -0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 0.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 0.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3239 -0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3239 1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 2.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2300 -0.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 2.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2300 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -2.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -4.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -3.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -3.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -3.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -2.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3168 -1.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3168 1.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7657 -0.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 2.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6844 3.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 20 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > DB04716 > 2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE > C18H16FN3O > 309.3375 > 309.1277 > 2-tert-butyl-9-fluoro-3,6-dihydro-7h-benz[h]-imidaz[4, 5-f]isoquinoline-7-one > InChI=1/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)/f/h20-21H > CC(C)(C)C1=NC2=C(N1)C3=C(C=C(C=C3)F)C4=C2C=CNC4=O > CC(C)(C)C1=NC2=C(N1)C3=C(C=C(C=C3)F)C4=C2C=CNC4=O $$$$ SDF file of DB04717 2"-O-[N-(3-(aminopropyl)2-aminoethyl]paromomycin 106109 0 1 0 0 0 0 0999 V2000 8.0421 -2.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -3.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8216 -2.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3975 0.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 -3.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2695 -0.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -4.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9798 -0.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 -1.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8920 -2.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2000 2.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3756 0.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 -5.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 -5.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 -5.1817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -1.4497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2110 2.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 -0.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9421 2.6074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8717 5.9019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0421 -3.1817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1760 -3.6817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1760 -4.6817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9081 -3.6817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9081 -4.6817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0421 -5.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9081 -1.6817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0126 -0.6872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9908 -0.4793 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.4908 -1.3453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3100 -3.1817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8101 -2.3156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3920 0.5388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8100 -2.3156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7987 1.4523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3100 -3.1817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8100 -4.0478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4853 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7933 1.5569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3811 0.7478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9743 -0.1657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4774 0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -4.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5621 -0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7342 1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1990 3.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4069 4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6638 4.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5790 -2.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 -3.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5772 -4.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9081 -3.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9081 -5.3017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4406 -5.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6435 -5.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3881 -1.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4338 -0.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6099 -0.4468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7129 -1.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -2.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 -5.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 -6.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0276 1.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 -5.8017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3110 -4.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0509 2.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -4.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4420 -0.8313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0869 -1.2998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3110 -3.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4099 1.6217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7455 0.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7221 -0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8059 1.4859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0522 0.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -1.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 -4.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 -5.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0049 -1.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7330 -1.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4631 2.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5944 2.1965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -1.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5086 -2.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4057 1.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1594 1.8615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8166 2.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6278 1.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8088 -0.3038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9211 -1.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 -6.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5318 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 2.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6241 3.5087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9818 4.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 4.7804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0889 5.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3352 4.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 6.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4109 6.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 6 0 0 0 28 1 1 1 0 0 0 23 2 1 1 0 0 0 32 2 1 1 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 30 1 0 0 0 0 34 4 1 6 0 0 0 25 5 1 1 0 0 0 5 74 1 0 0 0 0 29 6 1 6 0 0 0 6 43 1 0 0 0 0 7 32 1 0 0 0 0 7 38 1 0 0 0 0 8 34 1 0 0 0 0 8 42 1 0 0 0 0 35 9 1 6 0 0 0 9 88 1 0 0 0 0 37 10 1 1 0 0 0 10 89 1 0 0 0 0 11 39 1 0 0 0 0 11 90 1 0 0 0 0 40 12 1 1 0 0 0 12 93 1 0 0 0 0 41 13 1 6 0 0 0 13 94 1 0 0 0 0 14 44 1 0 0 0 0 14 97 1 0 0 0 0 24 15 1 6 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 26 16 1 6 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 33 17 1 1 0 0 0 17 80 1 0 0 0 0 17 81 1 0 0 0 0 36 18 1 6 0 0 0 18 86 1 0 0 0 0 18 87 1 0 0 0 0 19 45 1 0 0 0 0 19 95 1 0 0 0 0 19 96 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 98 1 0 0 0 0 21 49 1 0 0 0 0 21105 1 0 0 0 0 21106 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 39 1 1 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 34 36 1 0 0 0 0 34 65 1 0 0 0 0 35 37 1 0 0 0 0 35 66 1 0 0 0 0 36 40 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 44 1 6 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 41 1 0 0 0 0 40 75 1 0 0 0 0 41 42 1 0 0 0 0 41 76 1 0 0 0 0 42 45 1 6 0 0 0 42 77 1 0 0 0 0 43 46 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 46 91 1 0 0 0 0 46 92 1 0 0 0 0 47 48 1 0 0 0 0 47 99 1 0 0 0 0 47100 1 0 0 0 0 48 49 1 0 0 0 0 48101 1 0 0 0 0 48102 1 0 0 0 0 49103 1 0 0 0 0 49104 1 0 0 0 0 M END > DB04717 > 2"-O-[N-(3-(aminopropyl)2-aminoethyl]paromomycin > C28H57N7O14 > 715.7907 > 715.3964 > (2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[2-(3-aminopropylamino)ethoxy]-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol > InChI=1/C28H57N7O14/c29-2-1-3-35-4-5-43-25-23(48-26-15(33)20(41)18(39)12(7-30)44-26)14(9-37)46-28(25)49-24-17(38)10(31)6-11(32)22(24)47-27-16(34)21(42)19(40)13(8-36)45-27/h10-28,35-42H,1-9,29-34H2/t10-,11+,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23?,24-,25-,26-,27-,28+/m1/s1 > C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)OCCNCCCN)O)N > C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H](C([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)OCCNCCCN)O)N $$$$ SDF file of DB04718 (2S,3S,4R,5R,6R)-5-Amino-2-(Aminomethyl)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-Diamino-2-((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-6-hydroxycyclohexyloxy)-2-(hydroxymethyl)-4-(2-((R)-piperidin-3-ylmethylamin 113117 0 1 0 0 0 0 0999 V2000 8.0421 -2.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -3.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8216 -2.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3975 0.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 -3.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2695 -0.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -4.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9798 -0.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 -1.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8920 -2.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2000 2.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3756 0.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 -5.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 -5.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 -5.1817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -1.4497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2110 2.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9421 2.6074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 -0.8702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8717 5.9019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0421 -3.1817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1760 -3.6817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1760 -4.6817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9081 -3.6817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9081 -4.6817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0421 -5.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9081 -1.6817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0126 -0.6872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9908 -0.4793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4908 -1.3453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3100 -3.1817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8101 -2.3156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3920 0.5388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8100 -2.3156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7987 1.4523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3100 -3.1817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4853 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.0478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7933 1.5569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3811 0.7478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9743 -0.1657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4774 0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -4.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5621 -0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7342 1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4069 4.2546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1990 3.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3580 4.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6638 4.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5659 5.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8227 6.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5790 -2.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 -3.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5772 -4.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9081 -3.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9081 -5.3017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6435 -5.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4406 -5.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3881 -1.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4338 -0.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6099 -0.4468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7129 -1.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -2.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 -5.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 -6.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0276 1.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3110 -4.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 -5.8017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0509 2.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4420 -0.8313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0869 -1.2998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -4.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3110 -3.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4099 1.6217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7455 0.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7221 -0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0522 0.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8059 1.4859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -1.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 -5.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 -4.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7330 -1.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0049 -1.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5944 2.1965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4631 2.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1594 1.8615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4057 1.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -1.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5086 -2.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8166 2.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8173 4.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6278 1.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6241 3.5087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 2.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5318 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4443 3.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9776 4.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0889 5.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3352 4.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8088 -0.3038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9211 -1.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1407 5.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8944 6.0676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 -6.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3113 6.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5317 6.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4109 6.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 6 0 0 0 28 1 1 1 0 0 0 23 2 1 1 0 0 0 32 2 1 1 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 30 4 1 6 0 0 0 34 4 1 6 0 0 0 25 5 1 1 0 0 0 5 77 1 0 0 0 0 29 6 1 6 0 0 0 6 43 1 0 0 0 0 7 32 1 0 0 0 0 7 39 1 0 0 0 0 8 34 1 0 0 0 0 8 42 1 0 0 0 0 35 9 1 6 0 0 0 9 93 1 0 0 0 0 37 10 1 1 0 0 0 10 94 1 0 0 0 0 11 38 1 0 0 0 0 11 95 1 0 0 0 0 40 12 1 1 0 0 0 12 96 1 0 0 0 0 41 13 1 6 0 0 0 13 98 1 0 0 0 0 14 44 1 0 0 0 0 14110 1 0 0 0 0 24 15 1 6 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 26 16 1 6 0 0 0 16 70 1 0 0 0 0 16 71 1 0 0 0 0 33 17 1 1 0 0 0 17 83 1 0 0 0 0 17 84 1 0 0 0 0 36 18 1 6 0 0 0 18 89 1 0 0 0 0 18 90 1 0 0 0 0 19 46 1 0 0 0 0 19 48 1 0 0 0 0 19101 1 0 0 0 0 20 45 1 0 0 0 0 20106 1 0 0 0 0 20107 1 0 0 0 0 21 50 1 0 0 0 0 21 52 1 0 0 0 0 21113 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 38 1 1 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 37 1 0 0 0 0 35 69 1 0 0 0 0 36 40 1 0 0 0 0 36 72 1 0 0 0 0 37 39 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 44 1 6 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 41 79 1 0 0 0 0 42 45 1 6 0 0 0 42 80 1 0 0 0 0 43 46 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 46 91 1 0 0 0 0 46 92 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 47 97 1 0 0 0 0 48 99 1 0 0 0 0 48100 1 0 0 0 0 49 51 1 0 0 0 0 49102 1 0 0 0 0 49103 1 0 0 0 0 50104 1 0 0 0 0 50105 1 0 0 0 0 51 52 1 0 0 0 0 51108 1 0 0 0 0 51109 1 0 0 0 0 52111 1 0 0 0 0 52112 1 0 0 0 0 M END > DB04718 > (2S,3S,4R,5R,6R)-5-Amino-2-(Aminomethyl)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-Diamino-2-((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-6-hydroxycyclohexyloxy)-2-(hydroxymethyl)-4-(2-((R)-piperidin-3-ylmethylamin > C31H61N7O14 > 755.8545 > 755.4277 > (2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(piperidin-3-ylmethylamino)ethoxy]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol > InChI=1/C31H61N7O14/c32-7-15-21(42)23(44)18(35)29(47-15)51-26-17(11-40)49-31(28(26)46-5-4-38-9-12-2-1-3-37-8-12)52-27-20(41)13(33)6-14(34)25(27)50-30-19(36)24(45)22(43)16(10-39)48-30/h12-31,37-45H,1-11,32-36H2/t12u,13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1 > C1CC(CNC1)CNCCOC2C(C(OC2OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O)N)N)N)O)CO)OC5C(C(C(C(O5)CN)O)O)N > C1CC(CNC1)CNCCO[C@@H]2[C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N)N)N)O)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)O)N $$$$ SDF file of DB04719 DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE 23 24 0 0 0 0 0 0 0999 V2000 3.7321 2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1648 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1648 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END > DB04719 > DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE > C9H7Br4N3 > 476.788 > 472.7373 > 4,5,6,7-tetrabromo-N,N-dimethyl-1H-benzimidazol-2-amine > InChI=1/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)/f/h14H > CN(C)C1=NC2=C(N1)C(=C(C(=C2Br)Br)Br)Br > CN(C)C1=NC2=C(N1)C(=C(C(=C2Br)Br)Br)Br $$$$ SDF file of DB04720 S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE 19 20 0 0 0 0 0 0 0999 V2000 3.7321 2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1648 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 M END > DB04720 > S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE > C8H4Br4N2S > 479.8118 > 475.6829 > 4,5,6,7-tetrabromo-2-methylsulfanyl-1H-benzimidazole > InChI=1/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)/f/h13H > CSC1=NC2=C(N1)C(=C(C(=C2Br)Br)Br)Br > CSC1=NC2=C(N1)C(=C(C(=C2Br)Br)Br)Br $$$$ SDF file of DB04721 N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE 24 26 0 0 0 0 0 0 0999 V2000 3.3823 -1.7622 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 2.1078 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2506 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 1.6974 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 -1.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1164 -1.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0047 0.3757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8143 -2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8084 -2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3137 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 0.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0680 -0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 -0.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 -2.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -2.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 -2.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4148 -2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2586 -1.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6580 -0.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8774 -0.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > DB04721 > N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE > C10H7Br4N3 > 488.7987 > 484.7373 > 5,6,7,8-tetrabromo-3-methyl-1,2-dihydroimidazo[1,2-a]benzimidazole > InChI=1/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3 > CN1CCN2C1=NC3=C2C(=C(C(=C3Br)Br)Br)Br > CN1CCN2C1=NC3=C2C(=C(C(=C3Br)Br)Br)Br $$$$ SDF file of DB04722 2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETHYL]ACETAMIDE 55 57 0 1 0 0 0 0 0999 V2000 9.7942 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.5263 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3923 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7214 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 28 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 52 1 0 0 0 0 6 19 2 0 0 0 0 7 11 1 0 0 0 0 7 55 1 0 0 0 0 8 13 1 0 0 0 0 8 17 2 0 0 0 0 12 9 1 1 0 0 0 9 19 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 40 1 0 0 0 0 11 20 1 0 0 0 0 11 30 2 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 22 2 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 20 27 2 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 27 31 1 0 0 0 0 27 48 1 0 0 0 0 28 32 2 0 0 0 0 29 32 1 0 0 0 0 29 49 1 0 0 0 0 30 33 1 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M CHG 2 8 1 11 1 M END > DB04722 > 2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETHYL]ACETAMIDE > C22H22Cl2F2N4O3+2 > 499.3379 > 498.1037 > 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide > InChI=1/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H-,28,31,32)/p+2/t14-/m1/s1/fC22H22Cl2F2N4O3/h27-28,32H/q+2 > CC(C1=CC(=CC=C1)Cl)NC(=O)CC2=C(C=CC(=[N+]2O)NCC(C3=CC=CC=[N+]3O)(F)F)Cl > C[C@H](C1=CC(=CC=C1)Cl)NC(=O)CC2=C(C=CC(=[N+]2O)NCC(C3=CC=CC=[N+]3O)(F)F)Cl $$$$ SDF file of DB04723 2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID 29 29 0 1 0 0 0 0 0999 V2000 4.2690 3.1550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 2.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 13 2 0 0 0 0 4 12 1 0 0 0 0 4 16 2 0 0 0 0 5 16 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 16 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 M END > DB04723 > 2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID > C10H13N3O2S > 239.2941 > 239.0728 > (2R)-2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid > InChI=1/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1/f/h14H,11-12H2 > C1=CC(=CC(=C1)N=C(N)N)C(CS)C(=O)O > C1=CC(=CC(=C1)N=C(N)N)[C@@H](CS)C(=O)O $$$$ SDF file of DB04724 (S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-PROPIONAMIDE 78 82 0 1 0 0 0 0 0999 V2000 7.8681 1.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3357 -1.2622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 -1.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 0.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1829 -0.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9281 -1.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3152 -2.3639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5038 0.6637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6529 1.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5483 0.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6829 -1.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8710 2.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1857 -0.6367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6717 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1961 0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -0.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6224 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0621 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0201 3.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9402 1.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7518 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9281 0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 0.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0621 -0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7942 -0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 0.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1913 -0.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 0.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6881 0.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 -0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1941 -0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6881 -1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8813 -3.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5942 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5942 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 1.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5934 -0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0721 0.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9494 2.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2406 1.4551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0905 -1.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7293 -2.0462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -1.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7786 1.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4452 -2.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1840 -1.9263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7976 1.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5946 1.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4694 0.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 0.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6332 3.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1125 3.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4070 3.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7137 2.4878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3630 1.6842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3267 1.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5296 1.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5252 -1.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9281 -2.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9334 -2.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3309 1.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 -1.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6809 1.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -1.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6809 -2.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3227 -2.9958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6123 -3.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4399 -3.5339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1299 0.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1299 -1.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 2.2914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 -0.6901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 2.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 2 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 24 1 0 0 0 0 6 26 1 0 0 0 0 6 63 1 0 0 0 0 7 21 1 0 0 0 0 7 34 1 0 0 0 0 7 64 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 9 12 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 11 14 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 47 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 6 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 17 23 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 26 33 2 0 0 0 0 27 29 1 0 0 0 0 27 65 1 0 0 0 0 28 32 2 0 0 0 0 28 66 1 0 0 0 0 29 31 1 0 0 0 0 29 37 2 0 0 0 0 30 35 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 38 2 0 0 0 0 32 68 1 0 0 0 0 33 36 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 36 2 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 38 40 1 0 0 0 0 38 76 1 0 0 0 0 39 40 2 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > DB04724 > (S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-PROPIONAMIDE > C33H38N4O3 > 538.6798 > 538.2944 > (2S)-2-[(3S)-4-(1,4-dihydroquinolin-3-ylmethyl)-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide > InChI=1/C33H38N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17,20,22,29-30,35H,14-16,18-19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1/f/h34H > CC(C)CC1C(=O)N(CCC(=O)N1CC2=CNC3=CC=CC=C3C2)C(CC4=CC5=CC=CC=C5C=C4)C(=O)NC > CC(C)C[C@H]1C(=O)N(CCC(=O)N1CC2=CNC3=CC=CC=C3C2)[C@@H](CC4=CC5=CC=CC=C5C=C4)C(=O)NC $$$$ SDF file of DB04726 7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE 31 33 0 0 0 0 0 0 0999 V2000 7.2785 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 1.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 1.0520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 1.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1501 2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9101 2.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 1.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.3535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -1.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -0.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -0.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 14 2 0 0 0 0 5 9 2 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > DB04726 > 7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE > C13H12N4O2 > 256.26 > 256.096 > 7,8,10-trimethylbenzo[g]pteridine-2,4-dione > InChI=1/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)/f/h16H > CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C > CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C $$$$ SDF file of DB04728 Lividomycin A 107111 0 1 0 0 0 0 0999 V2000 8.0420 -1.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -2.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8216 -1.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3975 0.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9798 -0.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 -2.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -3.8618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3756 1.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2695 0.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2000 2.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1945 2.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8920 -2.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3646 1.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1781 3.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0025 4.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.7278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4202 5.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 -5.3617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 -4.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2110 2.4474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -1.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 -0.6842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0420 -2.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1760 -3.4957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1760 -4.4957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9081 -3.4957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9081 -4.4957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0420 -4.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9081 -1.4957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9907 -0.2933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0126 -0.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4907 -1.1593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3920 0.7248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7987 1.6384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3810 0.9339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7933 1.7429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3100 -2.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9743 0.0203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8100 -2.1296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8100 -2.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4853 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -2.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8100 -3.8617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7823 1.9519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5621 -0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7768 2.0565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1836 2.9700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5958 3.7790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6013 3.6745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3100 -4.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0135 4.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5790 -2.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 -2.8757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5771 -4.3352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4450 -3.8057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4450 -4.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4406 -5.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6435 -5.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3881 -1.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6099 -0.2608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1731 0.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7129 -1.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0276 1.2264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0509 2.2048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6332 1.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4288 2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -2.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7221 -0.5461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 -2.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 -5.8987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 -5.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3110 -4.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 -5.6157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -1.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -1.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0869 -1.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4420 -0.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3110 -3.3057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -4.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1467 1.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7330 -1.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0048 -1.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5247 1.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3984 0.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4357 3.5364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4631 3.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5944 2.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2124 3.8438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9847 3.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8356 3.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -1.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 -4.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 -5.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5086 -2.2422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8088 -0.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9210 -1.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5828 4.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4995 4.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9812 1.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4303 3.6409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6191 4.7574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0558 5.8987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24 1 1 6 0 0 0 30 1 1 1 0 0 0 25 2 1 1 0 0 0 38 2 1 1 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 31 4 1 6 0 0 0 34 4 1 6 0 0 0 5 34 1 0 0 0 0 5 39 1 0 0 0 0 27 6 1 1 0 0 0 6 79 1 0 0 0 0 7 38 1 0 0 0 0 7 44 1 0 0 0 0 36 8 1 6 0 0 0 45 8 1 1 0 0 0 32 9 1 6 0 0 0 9 86 1 0 0 0 0 37 10 1 1 0 0 0 10 92 1 0 0 0 0 11 45 1 0 0 0 0 11 50 1 0 0 0 0 12 42 1 0 0 0 0 12 97 1 0 0 0 0 43 13 1 1 0 0 0 13102 1 0 0 0 0 47 14 1 6 0 0 0 14103 1 0 0 0 0 48 15 1 6 0 0 0 15104 1 0 0 0 0 49 16 1 1 0 0 0 16105 1 0 0 0 0 17 51 1 0 0 0 0 17106 1 0 0 0 0 18 52 1 0 0 0 0 18107 1 0 0 0 0 26 19 1 6 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 28 20 1 6 0 0 0 20 73 1 0 0 0 0 20 74 1 0 0 0 0 35 21 1 6 0 0 0 21 88 1 0 0 0 0 21 89 1 0 0 0 0 40 22 1 1 0 0 0 22 93 1 0 0 0 0 22 94 1 0 0 0 0 23 46 1 0 0 0 0 23 98 1 0 0 0 0 23 99 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 29 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 42 1 1 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 37 1 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 40 1 0 0 0 0 38 68 1 0 0 0 0 39 46 1 6 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 41 43 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 44 1 0 0 0 0 43 80 1 0 0 0 0 44 51 1 6 0 0 0 44 81 1 0 0 0 0 45 47 1 0 0 0 0 45 82 1 0 0 0 0 46 83 1 0 0 0 0 46 84 1 0 0 0 0 47 48 1 0 0 0 0 47 85 1 0 0 0 0 48 49 1 0 0 0 0 48 87 1 0 0 0 0 49 50 1 0 0 0 0 49 90 1 0 0 0 0 50 52 1 6 0 0 0 50 91 1 0 0 0 0 51 95 1 0 0 0 0 51 96 1 0 0 0 0 52100 1 0 0 0 0 52101 1 0 0 0 0 M END > DB04728 > Lividomycin A > C29H55N5O18 > 761.7697 > 761.3542 > (2R,3S,4S,5S,6R)-2-[(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1 > C1C(C(C(C(C1N)OC2C(CC(C(O2)CO)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)OC5C(C(C(C(O5)CO)O)O)O)O)N)O)O)N > C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CO)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)N)O)O)N $$$$ SDF file of DB04729 GENTAMICIN C1A 70 72 0 1 0 0 0 0 0999 V2000 6.3521 2.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -2.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 4.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 3.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 1.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8521 -1.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 5.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.8164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -5.1466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 1.1835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4860 -0.3165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4860 0.6835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2181 0.6835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3521 -0.8165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2181 -0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 2.6835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6200 4.1835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4860 3.6835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7540 3.6835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1201 -1.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1200 -1.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7540 2.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -3.4145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1201 -3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 4.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -4.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 5.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 1.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 -0.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 1.3035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 1.3035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9137 -1.2549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8287 -0.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4301 -0.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 2.9935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 4.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 4.3035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 -1.1456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 2.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 2.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6210 0.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0841 1.8035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4721 -1.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 -2.2194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 -2.9471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 -2.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 0.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 -3.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 -4.0252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -3.6267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 4.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 5.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 4.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 5.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 3.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 3.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 -3.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 -4.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 -0.2795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 5.9935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7960 5.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 6.2205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -5.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 0 19 1 1 1 0 0 0 14 2 1 1 0 0 0 23 2 1 1 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 15 4 1 6 0 0 0 4 52 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 21 6 1 1 0 0 0 6 60 1 0 0 0 0 22 7 1 6 0 0 0 7 61 1 0 0 0 0 16 8 1 6 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 17 9 1 6 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 20 10 1 6 0 0 0 10 31 1 0 0 0 0 10 59 1 0 0 0 0 24 11 1 1 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 30 1 0 0 0 0 12 69 1 0 0 0 0 12 70 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 6 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 M END > DB04729 > GENTAMICIN C1A > C19H39N5O7 > 449.5423 > 449.2849 > (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-methylaminooxane-3,5-diol > InChI=1/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 > CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CCC(O3)CN)N)N)N)O > C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O $$$$ SDF file of DB04731 1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE 33 32 0 1 0 0 0 0 0999 V2000 6.0010 -0.4050 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 0.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -1.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.4050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5991 0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -0.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8110 0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3732 -0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7532 0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 1 0 0 0 1 7 2 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 10 4 1 1 0 0 0 4 29 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 30 1 0 0 0 0 8 15 2 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M CHG 1 9 1 M END > DB04731 > 1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE > C7H17NO7P+ > 258.1861 > 258.0743 > 2-[[(2S)-3-acetyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethylazanium > InChI=1/C7H16NO7P/c1-6(9)13-4-7(10)5-15-16(11,12)14-3-2-8/h7,10H,2-5,8H2,1H3,(H,11,12)/p+1/t7-/m0/s1/fC7H17NO7P/h8,11H/q+1 > CC(=O)OCC(COP(=O)(O)OCC[NH3+])O > CC(=O)OC[C@@H](COP(=O)(O)OCC[NH3+])O $$$$ SDF file of DB04732 N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID 64 66 0 1 0 0 0 0 0999 V2000 2.0000 1.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5173 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -2.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -4.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -3.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 3.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 32 1 0 0 0 0 4 63 1 0 0 0 0 5 32 1 0 0 0 0 5 64 1 0 0 0 0 11 6 1 6 0 0 0 6 14 1 0 0 0 0 6 40 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 9 8 1 6 0 0 0 8 18 1 0 0 0 0 8 41 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 32 1 0 0 0 0 11 36 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 21 1 0 0 0 0 15 24 2 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 27 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > DB04732 > N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID > C23H32BN3O5 > 441.3283 > 441.2435 > [(1R)-3-methyl-1-[[(2R)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid > InChI=1/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1/f/h25-26H > B(C(CC(C)C)NC(=O)C(CC1=CC=CC2=CC=CC=C21)NC(=O)N3CCOCC3)(O)O > B([C@H](CC(C)C)NC(=O)[C@@H](CC1=CC=CC2=CC=CC=C21)NC(=O)N3CCOCC3)(O)O $$$$ SDF file of DB04733 1,6-DI-O-PHOSPHONO-D-MANNITOL 36 35 0 1 0 0 0 0 0999 V2000 3.4030 -0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6972 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6972 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3872 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 13 2 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 14 2 0 0 0 0 15 3 1 6 0 0 0 3 29 1 0 0 0 0 16 4 1 6 0 0 0 4 30 1 0 0 0 0 17 5 1 1 0 0 0 5 31 1 0 0 0 0 18 6 1 1 0 0 0 6 32 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 M END > DB04733 > 1,6-DI-O-PHOSPHONO-D-MANNITOL > C6H16O12P2 > 342.1316 > 342.0117 > [(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexyl] dihydrogen phosphate > InChI=1/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1/f/h11-12,14-15H > C(C(C(C(C(COP(=O)(O)O)O)O)O)O)OP(=O)(O)O > C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)OP(=O)(O)O $$$$ SDF file of DB04734 Citraconic acid 15 14 0 0 0 0 0 0 0999 V2000 2.5369 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 M END > DB04734 > Citraconic acid > C5H6O4 > 130.0987 > 130.0266 > (E)-2-methylbut-2-enedioic acid > InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-/f/h6,8H > CC(=CC(=O)O)C(=O)O > C/C(=C\C(=O)O)/C(=O)O $$$$ SDF file of DB04735 MONOGALACTOSYL-DIACYLGLYCEROL 120120 0 1 0 0 0 0 0999 V2000 4.2690 -5.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -8.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -7.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -7.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -7.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -6.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -6.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 7.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 7.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 8.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -7.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -7.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -6.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -6.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -5.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -8.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -4.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -4.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -7.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 2.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 3.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 1.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 2.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8078 3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 1.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 4.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 4.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2753 4.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6738 5.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 0.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -5.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -5.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4526 5.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8512 6.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 -5.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 -5.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -3.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -3.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 -5.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 -5.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 -3.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1288 -3.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1413 5.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5398 6.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -1.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 -1.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -3.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -3.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7919 -5.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9948 -5.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -5.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 -5.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 -3.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8608 -3.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3187 7.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7172 7.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -3.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -3.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7269 -5.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 -5.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0073 7.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4058 8.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3899 -3.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5929 -3.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4153 8.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 9.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1753 8.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1674 -4.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3944 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5474 -5.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 15 2 1 1 0 0 0 2 17 1 0 0 0 0 11 3 1 1 0 0 0 3 56 1 0 0 0 0 12 4 1 1 0 0 0 4 57 1 0 0 0 0 13 5 1 1 0 0 0 5 60 1 0 0 0 0 6 16 1 0 0 0 0 6 78 1 0 0 0 0 18 7 1 6 0 0 0 7 41 1 0 0 0 0 8 27 1 0 0 0 0 8 45 1 0 0 0 0 9 41 2 0 0 0 0 10 45 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 49 1 0 0 0 0 12 14 1 0 0 0 0 12 50 1 0 0 0 0 13 15 1 0 0 0 0 13 51 1 0 0 0 0 14 16 1 6 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 27 1 0 0 0 0 18 61 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 22 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 23 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 24 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 25 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 26 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 28 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 26 29 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 28 34 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 35 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 87 1 0 0 0 0 30 88 1 0 0 0 0 31 33 1 0 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 32 36 1 0 0 0 0 32 89 1 0 0 0 0 32 90 1 0 0 0 0 33 37 1 0 0 0 0 33 91 1 0 0 0 0 33 92 1 0 0 0 0 34 40 1 0 0 0 0 34 93 1 0 0 0 0 34 94 1 0 0 0 0 35 41 1 0 0 0 0 35 95 1 0 0 0 0 35 96 1 0 0 0 0 36 38 1 0 0 0 0 36 97 1 0 0 0 0 36 98 1 0 0 0 0 37 39 1 0 0 0 0 37 99 1 0 0 0 0 37100 1 0 0 0 0 38 42 1 0 0 0 0 38101 1 0 0 0 0 38102 1 0 0 0 0 39 43 1 0 0 0 0 39103 1 0 0 0 0 39104 1 0 0 0 0 40 44 1 0 0 0 0 40105 1 0 0 0 0 40106 1 0 0 0 0 42 45 1 0 0 0 0 42107 1 0 0 0 0 42108 1 0 0 0 0 43 46 1 0 0 0 0 43109 1 0 0 0 0 43110 1 0 0 0 0 44 47 1 0 0 0 0 44111 1 0 0 0 0 44112 1 0 0 0 0 46 48 1 0 0 0 0 46113 1 0 0 0 0 46114 1 0 0 0 0 47115 1 0 0 0 0 47116 1 0 0 0 0 47117 1 0 0 0 0 48118 1 0 0 0 0 48119 1 0 0 0 0 48120 1 0 0 0 0 M END > DB04735 > MONOGALACTOSYL-DIACYLGLYCEROL > C38H72O10 > 688.9723 > 688.5125 > [(2S)-1-tridecanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate > InChI=1/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3/t31-,32+,35+,36+,37+,38-/m1/s1 > CCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCCCCCC > CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)COC(=O)CCCCCCCCCCCC $$$$ SDF file of DB04736 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE 123125 0 1 0 0 0 0 0999 V2000 9.1671 6.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5575 5.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4768 4.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7165 6.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 8.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3892 9.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6186 7.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0118 2.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 7.3831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -9.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -7.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 2.6362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 7.0230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.9789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.9789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.4789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 5.0156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 4.0211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9037 5.8234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1097 3.6143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6449 4.8575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7356 5.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7654 6.6629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0223 7.3320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2302 8.3102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1813 8.6192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9244 7.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 2.5211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2687 2.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8755 8.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 7.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4766 1.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 8.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 1.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.9789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.4789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -7.9789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6603 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -8.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -8.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7219 4.7934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 4.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1107 6.5962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 3.2242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4378 4.0848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9477 5.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3269 4.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1758 6.4713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5616 7.7469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8569 2.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3591 8.9166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7205 9.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3852 7.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9423 6.4165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3640 8.6408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5844 8.8065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 9.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.7111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9788 9.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0830 1.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6055 0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8701 1.2201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2083 7.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1425 8.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 9.2767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 8.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 1.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.5866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -5.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -4.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -4.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -5.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -5.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -5.2889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -4.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -4.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -5.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -6.6689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -7.6689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -6.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -6.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -7.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -8.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -9.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -9.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 32 1 0 0 0 0 28 2 1 6 0 0 0 34 2 1 1 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 29 4 1 1 0 0 0 39 4 1 6 0 0 0 5 34 1 0 0 0 0 5 38 1 0 0 0 0 36 6 1 1 0 0 0 6 82 1 0 0 0 0 37 7 1 6 0 0 0 7 86 1 0 0 0 0 8 41 1 0 0 0 0 8 91 1 0 0 0 0 9 40 2 0 0 0 0 10 43 2 0 0 0 0 11 44 2 0 0 0 0 12 49 2 0 0 0 0 13 53 1 0 0 0 0 13114 1 0 0 0 0 14 53 2 0 0 0 0 15 57 2 0 0 0 0 16 59 2 0 0 0 0 17 62 1 0 0 0 0 17122 1 0 0 0 0 18 62 2 0 0 0 0 19 64 1 0 0 0 0 19123 1 0 0 0 0 20 64 2 0 0 0 0 31 21 1 6 0 0 0 21 40 1 0 0 0 0 21 74 1 0 0 0 0 35 22 1 6 0 0 0 22 44 1 0 0 0 0 22 79 1 0 0 0 0 23 43 1 0 0 0 0 47 23 1 6 0 0 0 23 90 1 0 0 0 0 24 49 1 0 0 0 0 50 24 1 6 0 0 0 24 99 1 0 0 0 0 54 25 1 1 0 0 0 25 57 1 0 0 0 0 25110 1 0 0 0 0 26 59 1 0 0 0 0 61 26 1 1 0 0 0 26115 1 0 0 0 0 60 27 1 6 0 0 0 27117 1 0 0 0 0 27118 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 30 33 1 0 0 0 0 30 67 1 1 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 6 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 36 37 1 0 0 0 0 36 75 1 0 0 0 0 37 38 1 0 0 0 0 37 76 1 0 0 0 0 38 41 1 1 0 0 0 38 77 1 0 0 0 0 39 42 1 0 0 0 0 39 43 1 0 0 0 0 39 78 1 0 0 0 0 40 45 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 44 46 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 46 92 1 0 0 0 0 46 93 1 0 0 0 0 46 94 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 95 1 0 0 0 0 48 96 1 0 0 0 0 48 97 1 0 0 0 0 48 98 1 0 0 0 0 50 51 1 0 0 0 0 50 53 1 0 0 0 0 50100 1 0 0 0 0 51 52 1 0 0 0 0 51101 1 0 0 0 0 51102 1 0 0 0 0 52 57 1 0 0 0 0 52103 1 0 0 0 0 52104 1 0 0 0 0 54 55 1 0 0 0 0 54 59 1 0 0 0 0 54105 1 0 0 0 0 55 56 1 0 0 0 0 55106 1 0 0 0 0 55107 1 0 0 0 0 56 58 1 0 0 0 0 56108 1 0 0 0 0 56109 1 0 0 0 0 58 60 1 0 0 0 0 58111 1 0 0 0 0 58112 1 0 0 0 0 60 62 1 0 0 0 0 60113 1 0 0 0 0 61 63 1 0 0 0 0 61 64 1 0 0 0 0 61116 1 0 0 0 0 63119 1 0 0 0 0 63120 1 0 0 0 0 63121 1 0 0 0 0 M END > DB04736 > 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE > C37H59N7O20 > 921.8993 > 921.3815 > (2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-2-amino-7-[[(2R)-1-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid > InChI=1/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1/f/h39-44,54,56,58H > CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)O)C(=O)O)NC(=O)C(C)OC1C(C2OCC(C1OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O2)NC(=O)C > C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O2)NC(=O)C $$$$ SDF file of DB04737 (S)-HYDROXY(PHENYL)ACETONITRILE 17 17 0 1 0 0 0 0 0999 V2000 2.0000 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7321 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 6 0 0 0 1 17 1 0 0 0 0 2 10 3 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > DB04737 > (S)-HYDROXY(PHENYL)ACETONITRILE > C8H7NO > 133.1473 > 133.0528 > (2S)-2-hydroxy-2-phenylacetonitrile > InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1 > C1=CC=C(C=C1)C(C#N)O > C1=CC=C(C=C1)[C@@H](C#N)O $$$$ SDF file of DB04738 Motuporin 118119 0 1 0 0 0 0 0999 V2000 4.9511 3.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0119 2.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 0.5983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9670 -3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2724 1.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0993 2.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2615 -2.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6584 -4.8426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6930 -5.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0548 -5.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1124 1.0338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7931 1.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4025 -1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8904 -2.6851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3473 -4.0614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 3.4345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9504 3.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4259 2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4744 4.3415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4256 2.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9015 1.6480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4748 4.3691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8473 1.9727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4737 4.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9981 5.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9989 5.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6827 2.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8473 1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3199 -0.7728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5654 0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 -0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 5.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5823 1.0338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8966 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7535 -1.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4271 2.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1292 0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4815 -3.4209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8042 -2.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 4.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 6.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3610 -3.8968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3747 -0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2132 -3.4209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3180 1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8673 -4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2921 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 4.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 6.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3337 -3.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8274 -4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0363 -4.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7276 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8179 -4.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0412 2.8487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3621 3.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8377 2.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5167 1.9417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 4.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3348 3.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0138 2.7234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2947 1.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 4.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3147 2.2901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9455 4.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7983 4.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0019 3.9617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4699 5.5181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3228 5.7216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5263 4.8688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6562 1.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5871 5.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 5.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2943 3.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5807 3.5706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0712 2.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8815 -1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7055 -0.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0882 2.1933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5567 1.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8015 -1.9216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 -0.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6320 0.7749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4573 0.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2630 -1.8653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4003 -2.0215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2440 -1.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 2.9328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7222 2.0924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7408 0.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5615 -0.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6087 -4.0277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7707 3.8789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 6.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6783 -4.4294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9200 -1.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7568 -0.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8326 -3.4465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -3.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4865 -4.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3565 -4.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3473 -4.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 3.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 6.7284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2794 -4.5001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0179 -4.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 5.3483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3885 -3.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2467 -3.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0667 -2.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9031 -4.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4320 -3.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7327 -3.4585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7286 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4917 -6.1831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 1 0 0 0 1 36 1 0 0 0 0 2 28 2 0 0 0 0 3 30 2 0 0 0 0 4 39 2 0 0 0 0 5 45 1 0 0 0 0 5117 1 0 0 0 0 6 45 2 0 0 0 0 7 47 2 0 0 0 0 8 50 2 0 0 0 0 9 53 1 0 0 0 0 9118 1 0 0 0 0 10 53 2 0 0 0 0 11 21 1 0 0 0 0 11 30 1 0 0 0 0 11 73 1 0 0 0 0 12 28 1 0 0 0 0 12 33 1 0 0 0 0 12 81 1 0 0 0 0 13 29 1 0 0 0 0 13 39 1 0 0 0 0 13 83 1 0 0 0 0 14 44 1 0 0 0 0 14 47 1 0 0 0 0 14 54 1 0 0 0 0 15 42 1 0 0 0 0 15 50 1 0 0 0 0 15105 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 16 56 1 0 0 0 0 17 19 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 20 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 1 0 0 0 19 61 1 0 0 0 0 21 20 1 1 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 23 1 0 0 0 0 21 64 1 0 0 0 0 22 26 1 0 0 0 0 22 65 1 0 0 0 0 23 27 1 6 0 0 0 23 28 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 32 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 1 0 0 0 29 79 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 31 80 1 0 0 0 0 32 40 2 0 0 0 0 32 41 1 0 0 0 0 33 37 1 0 0 0 0 33 45 1 1 0 0 0 33 82 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 43 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 38 46 1 6 0 0 0 38 95 1 0 0 0 0 40 48 1 0 0 0 0 40 96 1 0 0 0 0 41 49 2 0 0 0 0 41 97 1 0 0 0 0 42 53 1 1 0 0 0 42 98 1 0 0 0 0 43 47 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 44 50 1 0 0 0 0 44 51 1 1 0 0 0 44101 1 0 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 48 52 2 0 0 0 0 48106 1 0 0 0 0 49 52 1 0 0 0 0 49107 1 0 0 0 0 51 55 1 0 0 0 0 51108 1 0 0 0 0 51109 1 0 0 0 0 52110 1 0 0 0 0 54111 1 0 0 0 0 54112 1 0 0 0 0 54113 1 0 0 0 0 55114 1 0 0 0 0 55115 1 0 0 0 0 55116 1 0 0 0 0 M END > DB04738 > Motuporin > C40H63N5O10 > 773.9557 > 773.4575 > (2S,5R,6S,9S,12S,13S,16R)-2-ethyl-12-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid > InChI=1/C40H63N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h11-15,22-26,28-31,33-34H,10,16-21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/t23u,24-,25-,26-,28-,29+,30-,31-,33-,34+/m0/s1/f/h41-44,51,53H > CCC1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)CCC(C)CC(C)C(CC2=CC=CC=C2)OC)C(C)C)C)C(=O)O > CC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)CCC(C)C[C@H](C)[C@H](CC2=CC=CC=C2)OC)C(C)C)C)C(=O)O $$$$ SDF file of DB04739 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE 65 69 0 0 0 0 0 0 0999 V2000 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 54 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 5 59 1 0 0 0 0 6 28 1 0 0 0 0 6 29 2 0 0 0 0 7 28 2 0 0 0 0 7 32 1 0 0 0 0 8 34 1 0 0 0 0 8 36 2 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 17 19 2 0 0 0 0 17 51 1 0 0 0 0 18 20 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > DB04739 > 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE > C28H29N7O > 479.5762 > 479.2434 > 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide > InChI=1/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)/f/h31-32H > CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)NC4=NC=CC(=N4)C5=CN=CC=C5 > CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)NC4=NC=CC(=N4)C5=CN=CC=C5 $$$$ SDF file of DB04740 MOXALACTAM (HYDROLYZED) 48 49 0 1 0 0 0 0 0999 V2000 7.1962 -2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 0.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -1.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 -1.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 -1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3671 -1.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 -1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4501 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 23 2 0 0 0 0 8 26 1 0 0 0 0 8 47 1 0 0 0 0 9 26 2 0 0 0 0 10 30 1 0 0 0 0 10 48 1 0 0 0 0 13 11 1 6 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 31 1 6 0 0 0 15 16 1 6 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 15 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 27 2 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 24 28 1 0 0 0 0 24 39 1 0 0 0 0 25 29 2 0 0 0 0 25 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 28 30 2 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 M END > DB04740 > MOXALACTAM (HYDROLYZED) > C18H18N2O10 > 422.3429 > 422.0961 > (2R)-2-[(1R)-2-hydroxy-1-[[(2R)-3-hydroxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-1-methoxy-2-oxoethyl]-5-methylidene-2H-1,3-oxazine-4-carboxylic acid > InChI=1/C18H18N2O10/c1-8-7-30-16(19-12(8)15(25)26)18(29-2,17(27)28)20-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,16,21H,1,7H2,2H3,(H,20,22)(H,23,24)(H,25,26)(H,27,28)/t11-,16-,18-/m1/s1/f/h20,23,25,27H > COC(C1N=C(C(=C)CO1)C(=O)O)(C(=O)O)NC(=O)C(C2=CC=C(C=C2)O)C(=O)O > CO[C@]([C@@H]1N=C(C(=C)CO1)C(=O)O)(C(=O)O)NC(=O)[C@@H](C2=CC=C(C=C2)O)C(=O)O $$$$ SDF file of DB04741 Myxothiazol 66 67 0 1 0 0 0 0 0999 V2000 12.0856 -1.7434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5165 0.4678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3543 -1.4103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6601 -1.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 1.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0165 -1.0711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5856 -0.2045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 2.2443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 0.2369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5622 -0.4322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0270 1.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3457 -0.4833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1249 0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3946 -0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4033 -1.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7766 -0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5536 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0888 -1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8255 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4772 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5165 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 1.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 -1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0856 -1.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0399 -0.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7341 -1.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7830 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2693 -2.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4283 -1.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 0.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 -0.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6335 1.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1559 1.8215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 1.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 0.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1275 -1.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9353 -0.2917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 0.4055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2117 -1.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 -1.9109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -2.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9471 0.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6825 1.1013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1600 0.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9599 -1.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6061 -1.2662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1521 0.9694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 -1.9489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 -0.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 -1.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7212 -2.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1688 -0.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8630 -0.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6541 -2.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8758 -2.9797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1404 -3.4572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6629 -2.7219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6199 -2.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0179 -1.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2367 -0.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 2.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 10 3 1 6 0 0 0 3 19 1 0 0 0 0 4 12 1 0 0 0 0 4 27 1 0 0 0 0 5 26 2 0 0 0 0 6 17 1 0 0 0 0 6 23 2 0 0 0 0 7 18 2 0 0 0 0 7 20 1 0 0 0 0 8 26 1 0 0 0 0 8 65 1 0 0 0 0 8 66 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 6 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 41 1 0 0 0 0 16 26 1 0 0 0 0 16 42 1 0 0 0 0 17 25 2 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 28 2 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 29 2 0 0 0 0 22 49 1 0 0 0 0 24 30 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > DB04741 > Myxothiazol > C25H33N3O3S2 > 487.6778 > 487.1963 > (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide > InChI=1/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17u,18-,21+/m1/s1/f/h26H2 > CC(C)C=CC=CC(C)C1=NC(=CS1)C2=NC(=CS2)C=CC(C(C)C(=CC(=O)N)OC)OC > CC(C)\C=C\C=C\C(C)C1=NC(=CS1)C2=NC(=CS2)\C=C\[C@@H]([C@@H](C)/C(=C\C(=O)N)/OC)OC $$$$ SDF file of DB04742 NITROCEFIN 35 36 0 1 0 0 0 0 0999 V2000 7.9128 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -1.2445 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0468 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7788 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5109 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3803 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1774 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8569 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 0.7632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.5216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -2.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9138 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 17 1 0 0 0 0 5 35 1 0 0 0 0 6 17 2 0 0 0 0 10 7 1 1 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 22 1 6 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > DB04742 > NITROCEFIN > C13H14N2O4S2 > 326.3913 > 326.0395 > (2R)-2-[(1R)-2-oxo-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid > InChI=1/C13H14N2O4S2/c16-7-10(12-15-9(13(18)19)3-5-21-12)14-11(17)6-8-2-1-4-20-8/h1-2,4,7,10,12H,3,5-6H2,(H,14,17)(H,18,19)/t10-,12-/m1/s1/f/h14,18H > C1CSC(N=C1C(=O)O)C(C=O)NC(=O)CC2=CC=CS2 > C1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)CC2=CC=CS2 $$$$ SDF file of DB04743 Nimesulide 33 34 0 0 0 0 0 0 0999 V2000 7.1962 2.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.9330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > DB04743 > NIMESULIDE > C13H12N2O5S > 308.3098 > 308.0467 > N-[4-nitro-2-(phenoxy)phenyl]methanesulfonamide > InChI=1/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3 > CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2 > CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2 $$$$ SDF file of DB04744 2-HYDROXY-1,4-NAPHTHOQUINONE 19 20 0 0 0 0 0 0 0999 V2000 3.7321 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.4996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.8096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.9879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 7 2 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > DB04744 > 2-HYDROXY-1,4-NAPHTHOQUINONE > C10H6O3 > 174.1528 > 174.0317 > 4-hydroxynaphthalene-1,2-dione > InChI=1/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H > C1=CC=C2C(=C1)C(=CC(=O)C2=O)O > C1=CC=C2C(=C1)C(=CC(=O)C2=O)O $$$$ SDF file of DB04745 2-OXOQUINOLINE 18 19 0 0 0 0 0 0 0999 V2000 2.0000 -0.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.1256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > DB04745 > 2-OXOQUINOLINE > C9H7NO > 145.158 > 145.0528 > 1H-quinolin-2-one > InChI=1/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)/f/h10H > C1=CC=C2C(=C1)C=CC(=O)N2 > C1=CC=C2C(=C1)C=CC(=O)N2 $$$$ SDF file of DB04746 10-TRANS-12-CIS-OCTADECADIENOIC ACID 52 51 0 0 0 0 0 0 0999 V2000 2.5369 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 2.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 2.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 0.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 0.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 0.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 2.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 2.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 2.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 2.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 0.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 0.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 2.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 2.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2719 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8733 0.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0507 -0.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4492 -1.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1847 0.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5832 -0.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1379 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7394 -0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9073 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -3.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1473 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 52 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 2 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M END > DB04746 > 10-TRANS-12-CIS-OCTADECADIENOIC ACID > C18H32O2 > 280.4455 > 280.2402 > (10E,12Z)-octadeca-10,12-dienoic acid > InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+/f/h19H > CCCCCC=CC=CCCCCCCCCC(=O)O > CCCCC\C=C/C=C/CCCCCCCCC(=O)O $$$$ SDF file of DB04747 11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID 50 49 0 0 0 0 0 0 0999 V2000 2.5369 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7828 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1813 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9303 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9494 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7963 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5694 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 42 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END > DB04747 > 11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID > C18H30O2 > 278.4296 > 278.2246 > (11E,13E,15Z)-octadeca-11,13,15-trienoic acid > InChI=1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+/f/h19H > CCC=CC=CC=CCCCCCCCCCC(=O)O > CC\C=C/C=C/C=C/CCCCCCCCCC(=O)O $$$$ SDF file of DB04748 OXIMINOARYLSULFONAMIDE 94 97 0 1 0 0 0 0 0999 V2000 6.9326 -1.6383 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 7.2404 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 1.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 2.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5713 6.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9326 -1.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9326 -1.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -7.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 4.3617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 5.5642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 2.3617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 -0.6383 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7796 5.8391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -6.1383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 3.8617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6647 4.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 1.3617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0191 3.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 0.8617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3500 4.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 2.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 5.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5307 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5307 3.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 5.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 6.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 -0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3967 1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 6.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 -2.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 -1.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3967 2.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2628 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 7.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -3.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 -3.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2628 2.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1288 1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1288 2.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -4.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 -4.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 -4.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 -5.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2617 3.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2016 4.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2016 1.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5175 3.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 3.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 1.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9351 4.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8484 5.0626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0107 -0.7209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4092 -0.0306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2016 2.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1322 0.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9292 0.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8407 4.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0676 3.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2207 3.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0447 5.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 5.9817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2847 5.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4651 0.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 0.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0448 6.6277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 7.0962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 -0.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3957 1.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8206 -1.6383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 -2.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -1.6383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 -0.6752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 0.1717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 0.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8598 2.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2628 0.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 8.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -2.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3356 -2.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2628 3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6657 1.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6657 2.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -4.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3356 -4.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 6.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4696 -5.9483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -7.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 12 1 0 0 0 0 1 32 1 0 0 0 0 2 37 1 0 0 0 0 2 43 1 0 0 0 0 19 3 1 1 0 0 0 3 73 1 0 0 0 0 4 21 2 0 0 0 0 5 23 2 0 0 0 0 8 14 1 0 0 0 0 8 94 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 23 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 10 28 1 0 0 0 0 17 11 1 1 0 0 0 11 21 1 0 0 0 0 11 59 1 0 0 0 0 12 22 1 0 0 0 0 12 27 1 0 0 0 0 13 31 1 0 0 0 0 13 43 2 0 0 0 0 14 48 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 1 0 0 0 15 49 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 24 30 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 29 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 29 72 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 37 2 0 0 0 0 32 38 2 0 0 0 0 32 39 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 40 1 0 0 0 0 35 80 1 0 0 0 0 36 41 2 0 0 0 0 36 81 1 0 0 0 0 37 82 1 0 0 0 0 38 44 1 0 0 0 0 38 83 1 0 0 0 0 39 45 2 0 0 0 0 39 84 1 0 0 0 0 40 42 2 0 0 0 0 40 85 1 0 0 0 0 41 42 1 0 0 0 0 41 86 1 0 0 0 0 42 87 1 0 0 0 0 43 47 1 0 0 0 0 44 46 2 0 0 0 0 44 88 1 0 0 0 0 45 46 1 0 0 0 0 45 89 1 0 0 0 0 46 48 1 0 0 0 0 47 90 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 48 93 1 0 0 0 0 M END > DB04748 > OXIMINOARYLSULFONAMIDE > C34H46N6O6S2 > 698.898 > 698.292 > (2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanamide > InChI=1/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,18,22-24,30-32,41,44H,15-17,19-21H2,1-5H3,(H,37,42)/b35-18+/t30-,31+,32-/m0/s1/f/h37H > CC1=NC(=CS1)CN2CCN(C2=O)C(C(C)C)C(=O)NC(CC3=CC=CC=C3)C(CN(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)C=NO)O > CC1=NC(=CS1)CN2CCN(C2=O)[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)\C=N\O)O $$$$ SDF file of DB04749 2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE 20 19 0 0 0 0 0 0 0999 V2000 6.0010 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > DB04749 > 2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE > C6H10O2S2 > 178.2724 > 178.0122 > S-(3-oxopropyl) 3-sulfanylpropanethioate > InChI=1/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2 > C(CSC(=O)CCS)C=O > C(CSC(=O)CCS)C=O $$$$ SDF file of DB04750 OREGON GREEN 488 CARBOXYLATE 40 43 0 0 0 0 0 0 0999 V2000 9.0603 -1.2138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -3.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 -3.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 1.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 -0.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 3.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 3.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -1.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 -2.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -2.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -3.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -3.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -2.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -0.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -0.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -3.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -3.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 1.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 1.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0579 -3.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 1.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 3.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 25 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 24 1 0 0 0 0 4 38 1 0 0 0 0 5 28 2 0 0 0 0 6 29 1 0 0 0 0 6 39 1 0 0 0 0 7 29 2 0 0 0 0 8 30 1 0 0 0 0 8 40 1 0 0 0 0 9 30 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 23 1 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 18 25 2 0 0 0 0 18 32 1 0 0 0 0 19 26 2 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 28 1 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 23 27 2 0 0 0 0 23 36 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 27 30 1 0 0 0 0 M END > DB04750 > OREGON GREEN 488 CARBOXYLATE > C21H10F2O7 > 412.2967 > 412.0395 > 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid > InChI=1/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)/f/h26,28H > C1=CC(=C(C=C1C(=O)O)C(=O)O)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)F)O)F > C1=CC(=C(C=C1C(=O)O)C(=O)O)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)F)O)F $$$$ SDF file of DB04751 Purvalanol A 52 54 0 1 0 0 0 0 0999 V2000 3.7321 4.4050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -1.3997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 0.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 -2.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5655 -2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 -3.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9803 -2.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4377 -3.1631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1722 -2.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6934 -1.9498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4577 -2.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 -3.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3806 -3.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 11 1 0 0 0 0 2 47 1 0 0 0 0 9 3 1 1 0 0 0 3 16 1 0 0 0 0 3 30 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 5 15 2 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 19 2 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > DB04751 > PURVALANOL A > C19H25ClN6O > 388.8944 > 388.1778 > (2R)-2-[[6-[(3-chlorophenyl)amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol > InChI=1/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1/f/h22-23H > CC(C)C(CO)NC1=NC2=C(C(=N1)NC3=CC(=CC=C3)Cl)N=CN2C(C)C > CC(C)[C@H](CO)NC1=NC2=C(C(=N1)NC3=CC(=CC=C3)Cl)N=CN2C(C)C $$$$ SDF file of DB04752 Phosphatidyl ethanol 115114 0 1 0 0 0 0 0999 V2000 3.4030 -2.8100 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -3.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 6.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 6.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 6.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 6.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 6.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5273 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 6.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -6.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -7.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 3.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 3.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 3.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 3.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 -1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 7.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 7.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 2.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 5.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 4.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1288 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 7.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 7.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 -1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 -1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 1.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 2.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 4.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 5.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7919 7.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9948 7.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 0.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 0.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8608 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 5.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0039 -4.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6054 -3.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7828 -5.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1813 -5.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9167 -3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3153 -4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4714 -5.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8699 -5.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0643 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8154 7.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6623 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4354 6.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6488 -6.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0473 -7.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -3.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8154 -7.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6623 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4354 -6.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -1.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 38 2 1 6 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 3 43 1 0 0 0 0 4 45 1 0 0 0 0 5 40 2 0 0 0 0 6 41 2 0 0 0 0 7114 1 0 0 0 0 8115 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 18 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 20 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 21 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 23 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 22 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 24 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 25 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 20 26 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 27 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 28 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 29 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 31 1 0 0 0 0 24 75 1 0 0 0 0 24 76 1 0 0 0 0 25 30 1 0 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 26 32 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 36 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 28 40 1 0 0 0 0 28 83 1 0 0 0 0 28 84 1 0 0 0 0 29 41 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 30 42 1 0 0 0 0 30 87 1 0 0 0 0 30 88 1 0 0 0 0 31 32 2 0 0 0 0 31 89 1 0 0 0 0 32 90 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 91 1 0 0 0 0 33 92 1 0 0 0 0 34 37 1 0 0 0 0 34 93 1 0 0 0 0 34 94 1 0 0 0 0 35 39 1 0 0 0 0 35 95 1 0 0 0 0 35 96 1 0 0 0 0 36 39 2 0 0 0 0 36 97 1 0 0 0 0 37 44 1 0 0 0 0 37 98 1 0 0 0 0 37 99 1 0 0 0 0 38 43 1 0 0 0 0 38 45 1 0 0 0 0 38100 1 0 0 0 0 39101 1 0 0 0 0 42102 1 0 0 0 0 42103 1 0 0 0 0 42104 1 0 0 0 0 43105 1 0 0 0 0 43106 1 0 0 0 0 44 46 1 0 0 0 0 44107 1 0 0 0 0 44108 1 0 0 0 0 45109 1 0 0 0 0 45110 1 0 0 0 0 46111 1 0 0 0 0 46112 1 0 0 0 0 46113 1 0 0 0 0 M END > DB04752 > (2S)-2-[(9E)-HEXADEC-9-ENOYLOXY]-3-{[HYDROXY(2-HYDROXYETHOXY)PHOSPHORYL]OXY}PROPYL (9E)-OCTADEC-9-ENOATE > C37H69O8P > 672.9127 > 672.473 > [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate > InChI=1/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,35H,3-13,15,19-34H2,1-2H3,(H2,40,41,42)/b16-14-,18-17-/t35-/m0/s1/f/h40-41H > CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCC > CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC\C=C/CCCCCC $$$$ SDF file of DB04753 9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE 41 44 0 1 0 0 0 0 0999 V2000 8.9727 1.5950 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4025 0.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 1.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8379 1.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4742 2.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1076 2.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.2342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9423 1.2342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -0.0732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 1.5449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4712 0.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6783 -1.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4712 0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9402 -0.5658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9447 2.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -0.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 1.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 0.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 2.9857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 2.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3625 0.1194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0535 0.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 3.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8368 0.4735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0942 2.4591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 5 37 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 9 24 2 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 36 1 0 0 0 0 11 21 1 0 0 0 0 11 25 1 0 0 0 0 11 38 1 0 0 0 0 12 24 1 0 0 0 0 12 25 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 6 0 0 0 14 16 1 0 0 0 0 14 27 1 6 0 0 0 15 18 1 6 0 0 0 15 28 1 0 0 0 0 16 19 1 6 0 0 0 16 29 1 0 0 0 0 17 20 1 1 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 25 39 1 0 0 0 0 M END > DB04753 > 9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE > C13H16N3O8P > 373.2552 > 373.0675 > [(2S,3aR,4R,6S,6aS)-4-(hydroxymethyl)-6-(4-oxo-1,5-dihydropyrrolo[5,4-e]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-2-yl]methylphosphonic acid > InChI=1/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1/f/h15,19-20H > C1=C(C2=C(N1)C(=O)N=CN2)C3C4C(C(O3)CO)OC(O4)CP(=O)(O)O > C1=C(C2=C(N1)C(=O)N=CN2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[C@H](O4)CP(=O)(O)O $$$$ SDF file of DB04754 GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE 42 45 0 1 0 0 0 0 0999 V2000 10.3757 1.5950 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 0.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2892 -0.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2920 1.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7577 3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2408 1.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8772 2.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5105 2.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -1.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -2.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3435 0.2342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3452 1.2342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3919 -0.0732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3947 1.5449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8742 0.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0873 2.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8742 0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3431 -0.5658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3476 2.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 -0.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 1.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1568 1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5394 2.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 2.9857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7655 0.1194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4564 0.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -1.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 3.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2398 0.4735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4972 2.4591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 37 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 9 25 2 0 0 0 0 17 10 1 6 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 23 2 0 0 0 0 11 24 1 0 0 0 0 12 22 1 0 0 0 0 12 26 1 0 0 0 0 12 38 1 0 0 0 0 13 25 1 0 0 0 0 13 26 2 0 0 0 0 14 26 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 6 0 0 0 16 18 1 0 0 0 0 16 28 1 6 0 0 0 17 29 1 0 0 0 0 18 20 1 6 0 0 0 18 30 1 0 0 0 0 19 21 1 1 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 M END > DB04754 > GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE > C12H16N5O8P > 389.2579 > 389.0736 > [(2R,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-3H-purin-9-yl)-4-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methylphosphonic acid > InChI=1/C12H16N5O8P/c13-12-15-9-6(10(19)16-12)14-3-17(9)11-8-7(4(1-18)23-11)24-5(25-8)2-26(20,21)22/h3-5,7-8,11,18H,1-2H2,(H2,20,21,22)(H3,13,15,16,19)/t4-,5-,7-,8-,11-/m1/s1/f/h15,20-21H,13H2 > C1=NC2=C(N1C3C4C(C(O3)CO)OC(O4)CP(=O)(O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[C@H](O4)CP(=O)(O)O)NC(=NC2=O)N $$$$ SDF file of DB04756 2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ETHOXY]ETHOXY}ETHOXY)PHENYLAMINO]BENZOIC ACID 30 31 0 0 0 0 0 0 0999 V2000 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 21 1 0 0 0 0 4 29 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 M END > DB04756 > 2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ETHOXY]ETHOXY}ETHOXY)PHENYLAMINO]BENZOIC ACID > C13H9Cl2NO5 > 330.1203 > 328.9858 > 2-[(3,5-dichloro-4-hydroxyperoxyphenyl)amino]benzoic acid > InChI=1/C13H9Cl2NO5/c14-9-5-7(6-10(15)12(9)20-21-19)16-11-4-2-1-3-8(11)13(17)18/h1-6,16,19H,(H,17,18)/f/h17H > C1=CC=C(C(=C1)C(=O)O)NC2=CC(=C(C(=C2)Cl)OOO)Cl > C1=CC=C(C(=C1)C(=O)O)NC2=CC(=C(C(=C2)Cl)OOO)Cl $$$$ SDF file of DB04757 GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE 39 42 0 1 0 0 0 0 0999 V2000 9.8742 0.7298 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 0.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2892 -0.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2920 1.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7577 3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8759 1.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8742 0.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8724 -0.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -1.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -2.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3435 0.2342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3452 1.2342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3919 -0.0732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3947 1.5449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8742 0.7316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0873 2.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3431 -0.5658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3476 2.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 -0.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 1.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2389 1.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 2.9857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5394 2.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -1.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 3.8284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4134 2.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1851 1.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 34 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 9 24 2 0 0 0 0 17 10 1 6 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 25 1 0 0 0 0 11 35 1 0 0 0 0 12 22 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 2 0 0 0 0 14 25 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 6 0 0 0 16 18 1 0 0 0 0 16 27 1 6 0 0 0 17 28 1 0 0 0 0 18 20 1 6 0 0 0 18 29 1 0 0 0 0 19 30 1 1 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 M END > DB04757 > GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE > C11H14N5O8P > 375.2313 > 375.058 > [(2S,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-3H-purin-9-yl)-4-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid > InChI=1/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)22-9)23-11(24-6)25(19,20)21/h2-3,5-6,9,11,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,5-,6-,9-,11+/m1/s1/f/h14,19-20H,12H2 > C1=NC2=C(N1C3C4C(C(O3)CO)OC(O4)P(=O)(O)O)NC(=NC2=O)N > C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[C@@H](O4)P(=O)(O)O)NC(=NC2=O)N $$$$ SDF file of DB04758 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) 72 74 0 1 0 0 0 0 0999 V2000 5.6103 3.0017 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 -0.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3546 3.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 1.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3496 -2.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.2574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 0.7688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.4593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9280 -0.5136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9960 -3.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5564 -3.0783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2672 -4.2351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.3069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9889 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 0.0245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6353 0.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9710 -0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9424 3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6388 -1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 4.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9065 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3282 -2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5743 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5528 -0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2637 -2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2207 -1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9315 -2.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9100 -2.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5779 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 1.7684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4742 0.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 2.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8064 1.3581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 -0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 -1.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 4.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5599 3.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0214 -1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 -1.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7354 -1.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 4.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 4.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 5.2859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4328 0.0203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6752 0.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7454 -0.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6570 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6027 -3.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8034 -3.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8274 -1.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7389 -3.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7490 -2.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9704 -3.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6813 -4.6965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 18 2 0 0 0 0 5 23 2 0 0 0 0 6 32 2 0 0 0 0 14 7 1 1 0 0 0 7 44 1 0 0 0 0 17 8 1 6 0 0 0 8 18 1 0 0 0 0 8 45 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 49 1 0 0 0 0 10 23 1 0 0 0 0 10 31 1 0 0 0 0 10 56 1 0 0 0 0 11 32 1 0 0 0 0 11 66 1 0 0 0 0 11 67 1 0 0 0 0 12 39 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 39 2 0 0 0 0 13 72 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 19 21 1 0 0 0 0 19 26 2 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 2 0 0 0 0 22 48 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 32 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 64 1 0 0 0 0 35 37 2 0 0 0 0 35 65 1 0 0 0 0 36 38 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 M END > DB04758 > 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) > C26H33N7O5S > 555.6491 > 555.2264 > (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide > InChI=1/C26H33N7O5S/c1-2-39(37,38)33-22(13-18-15-30-20-6-4-3-5-19(18)20)26(36)32-21(11-12-23(27)34)25(35)31-14-16-7-9-17(10-8-16)24(28)29/h3-10,15,21-22,30,33H,2,11-14H2,1H3,(H2,27,34)(H3,28,29)(H,31,35)(H,32,36)/t21-,22+/m0/s1/f/h28,31-32H,27,29H2/b28-24- > CCS(=O)(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)N)C(=O)NCC3=CC=C(C=C3)C(=N)N > CCS(=O)(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC3=CC=C(C=C3)C(=N)N $$$$ SDF file of DB04759 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE) 50 52 0 0 0 0 0 0 0999 V2000 3.7321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 22 2 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 3 37 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 4 38 1 0 0 0 0 5 23 2 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 28 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 24 27 2 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > DB04759 > PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE) > C22H22N4O2 > 374.4357 > 374.1743 > N,N'-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide > InChI=1/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)/f/h23-24H > CC1=CC(=CC=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CC=CC(=C3)C > CC1=CC(=CC=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CC=CC(=C3)C $$$$ SDF file of DB04760 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE) 50 52 0 0 0 0 0 0 0999 V2000 3.7321 -6.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 5 39 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 6 40 1 0 0 0 0 7 25 2 0 0 0 0 7 30 1 0 0 0 0 8 26 1 0 0 0 0 8 30 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 26 29 2 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > DB04760 > PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE) > C22H20F2N4O2 > 410.4166 > 410.1554 > N,N'-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide > InChI=1/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)/f/h25-26H > CC1=C(C=CC(=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CC(=C(C=C3)F)C)F > CC1=C(C=CC(=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CC(=C(C=C3)F)C)F $$$$ SDF file of DB04761 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE] 42 44 0 0 0 0 0 0 0999 V2000 2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 13 2 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 24 2 0 0 0 0 7 20 1 0 0 0 0 7 25 2 0 0 0 0 8 21 1 0 0 0 0 8 26 2 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 18 1 0 0 0 0 11 20 2 0 0 0 0 12 19 1 0 0 0 0 12 21 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 23 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > DB04761 > PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE] > C18H16N6O2 > 348.3586 > 348.1335 > N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide > InChI=1/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)/f/h21-22H > C1=CC(=CN=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CN=CC=C3 > C1=CC(=CN=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CN=CC=C3 $$$$ SDF file of DB04762 N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE 44 44 0 1 0 0 0 0 0999 V2000 7.7331 -1.9050 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -2.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 -1.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 1.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -1.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -1.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -3.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9231 -3.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 40 1 0 0 0 0 4 20 1 0 0 0 0 4 41 1 0 0 0 0 5 20 2 0 0 0 0 6 24 1 0 0 0 0 6 42 1 0 0 0 0 7 24 2 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 13 11 1 6 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 22 2 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 23 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > DB04762 > N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE > C13H19N2O9P > 378.2717 > 378.0828 > (2R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanedioic acid > InChI=1/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/t10-/m1/s1/f/h16,19,21-22H > CC1=NC=C(C(=C1O)CNC(CCC(=O)O)C(=O)O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CN[C@H](CCC(=O)O)C(=O)O)COP(=O)(O)O $$$$ SDF file of DB04763 1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM 42 43 0 0 0 0 0 0 0999 V2000 3.0000 -3.5950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.9050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 2.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 1.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 1.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 2.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 5.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 18 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 21 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M CHG 1 4 1 M END > DB04763 > 1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM > C16H21N2O2S+ > 305.4151 > 305.1324 > 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide > InChI=1/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1/f/h17H2 > CC1=CC(=[N+](C(=C1)C)CCC2=CC=C(C=C2)S(=O)(=O)N)C > CC1=CC(=[N+](C(=C1)C)CCC2=CC=C(C=C2)S(=O)(=O)N)C $$$$ SDF file of DB04764 [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE 59 62 0 0 0 0 0 0 0999 V2000 9.7942 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -1.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -1.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 3.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 2.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -3.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -3.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 21 1 0 0 0 0 3 24 2 0 0 0 0 4 18 1 0 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > DB04764 > [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE > C26H29N3O > 399.528 > 399.2311 > [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)pyridin-3-yl]methanone > InChI=1/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2 > C1CN(CCC1C2=CC(=CC=C2)CN)C(=O)C3=CC(=CN=C3)CCC4=CC=CC=C4 > C1CN(CCC1C2=CC(=CC=C2)CN)C(=O)C3=CC(=CN=C3)CCC4=CC=CC=C4 $$$$ SDF file of DB04765 N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE 47 47 0 1 0 0 0 0 0999 V2000 7.7331 -1.3100 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 2.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -2.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 -0.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1350 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 2.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 2.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7176 0.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0274 0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -0.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 0.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0524 2.2681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7427 2.6666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -0.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -2.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -3.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7550 2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9231 -2.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 19 1 0 0 0 0 2 40 1 0 0 0 0 3 19 2 0 0 0 0 4 21 1 0 0 0 0 4 44 1 0 0 0 0 5 23 1 0 0 0 0 6 22 1 0 0 0 0 6 45 1 0 0 0 0 7 22 2 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 13 11 1 6 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 24 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 25 39 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > DB04765 > N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE > C14H21N2O9P > 392.2983 > 392.0985 > (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-2-methylpentanedioic acid > InChI=1/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/t14-/m0/s1/f/h17,20,22-23H > CC1=NC=C(C(=C1O)CNC(C)(CCC(=O)O)C(=O)O)COP(=O)(O)O > CC1=NC=C(C(=C1O)CN[C@@](C)(CCC(=O)O)C(=O)O)COP(=O)(O)O $$$$ SDF file of DB04766 POLYPROPYLENE GLYCOL, HEPTAPROPYLENE GLYCOL 16 15 0 1 0 0 0 0 0999 V2000 5.1350 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 3 2 1 1 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > DB04766 > POLYPROPYLENE GLYCOL, HEPTAPROPYLENE GLYCOL > C4H10O2 > 90.121 > 90.0681 > (2R)-1-methoxypropan-2-ol > InChI=1/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3/t4-/m1/s1 > CC(COC)O > C[C@H](COC)O $$$$ SDF file of DB04767 N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID 65 65 0 1 0 0 0 0 0999 V2000 3.7321 -4.3100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -3.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.6649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.6649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -5.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -5.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -5.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 14 3 1 6 0 0 0 3 50 1 0 0 0 0 4 16 2 0 0 0 0 7 20 2 0 0 0 0 13 8 1 1 0 0 0 8 36 1 0 0 0 0 15 9 1 1 0 0 0 9 16 1 0 0 0 0 9 37 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 10 49 1 0 0 0 0 11 32 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 32 2 0 0 0 0 12 65 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 30 2 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 M END > DB04767 > N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID > C20H33N5O5S2 > 487.6365 > 487.1923 > (2R,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxy-2-(propylsulfonylamino)butanamide > InChI=1/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/t13-,16-,17+/m0/s1/f/h21,23-24H,22H2/b21-18- > CCCS(=O)(=O)NC(C(C)O)C(=O)NC(CCSC)C(=O)NCC1=CC=C(C=C1)C(=N)N > CCCS(=O)(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCC1=CC=C(C=C1)C(=N)N $$$$ SDF file of DB04768 Pyrithiamine Pyrophosphate 48 49 0 1 0 0 0 0 0999 V2000 5.4641 2.7500 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 5.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2101 5.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 20 1 0 0 0 0 5 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 19 2 0 0 0 0 11 24 2 0 0 0 0 11 26 1 0 0 0 0 12 25 1 0 0 0 0 12 26 2 0 0 0 0 13 24 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 23 2 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M CHG 1 10 1 M END > DB04768 > Pyrithiamine Pyrophosphate > C14H21N4O7P2+ > 419.2867 > 419.0885 > 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethyl phosphono hydrogen phosphate > InChI=1/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1/fC14H21N4O7P2/h19-20,22H,15H2/q+1 > CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O > CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O $$$$ SDF file of DB04769 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE 25 27 0 0 0 0 0 0 0999 V2000 4.0948 0.6290 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -1.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 1.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 -0.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5573 -0.9002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5573 1.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2857 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 0.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4634 -0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4634 0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 -1.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 -1.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 0.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 1.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9991 -0.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9991 0.9673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 23 1 0 0 0 0 5 8 2 0 0 0 0 5 17 1 0 0 0 0 6 10 2 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 14 22 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 M END > DB04769 > 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE > C12H7N3O2S > 257.2679 > 257.0259 > (5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione > InChI=1/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/b10-6-/f/h15H > C1=CC2=NC=CN=C2C=C1C=C3C(=O)NC(=O)S3 > C1=CC2=NC=CN=C2C=C1\C=C/3\C(=O)NC(=O)S3 $$$$ SDF file of DB04770 O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL 51 53 0 1 0 0 0 0 0999 V2000 6.8671 -0.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 2.3050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 0.6955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9900 3.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9685 3.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3221 3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2629 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1826 3.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 0.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 1.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 2.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 2.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0963 2.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5751 3.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8406 4.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7836 4.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 4.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8607 3.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8829 1.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -0.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.4172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.6198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 46 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 9 4 1 6 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 13 2 0 0 0 0 6 12 1 0 0 0 0 6 17 2 0 0 0 0 7 13 1 0 0 0 0 7 18 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 11 19 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 18 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > DB04770 > O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL > C19H25N5O2 > 355.4341 > 355.2008 > (2R)-2-[[6-(phenylmethoxy)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol > InChI=1/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1/f/h21H > CCC(CO)NC1=NC2=C(C(=N1)OCC3=CC=CC=C3)N=CN2C(C)C > CC[C@H](CO)NC1=NC2=C(C(=N1)OCC3=CC=CC=C3)N=CN2C(C)C $$$$ SDF file of DB04771 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE 70 71 0 1 0 0 0 0 0999 V2000 10.1316 0.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0296 1.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1316 -0.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1316 -5.4606 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.8637 -5.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9976 2.0394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8637 -0.4606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4944 2.9873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 3.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9976 -4.9606 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4607 3.7586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 5.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1886 2.6272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4976 3.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4976 3.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8066 2.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9976 1.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8637 0.5394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2376 2.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7297 1.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5957 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5434 2.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4617 1.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5957 -0.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8002 3.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9976 -0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9976 -1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 3.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8637 -2.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1316 -2.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8637 -3.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1316 -3.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9976 -3.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 4.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0916 2.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8912 3.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5624 4.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4328 4.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1041 3.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3730 2.8793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1166 2.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4006 0.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 1.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1282 1.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1326 0.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4006 -0.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6233 3.5937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8344 2.1308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0548 2.2965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9987 1.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7717 0.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1517 1.5763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2157 -0.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5957 -1.0806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9757 -0.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2888 3.7291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5091 3.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1402 2.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3606 2.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 4.2549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 4.0892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4006 -2.1506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5947 -2.1506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4006 -3.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5947 -3.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 3.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 5.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 5.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 19 2 0 0 0 0 3 26 2 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 18 7 1 6 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 48 1 0 0 0 0 9 29 1 0 0 0 0 9 35 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 67 1 0 0 0 0 11 68 1 0 0 0 0 12 35 1 0 0 0 0 12 69 1 0 0 0 0 12 70 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 6 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 M CHG 2 4 -1 10 1 M END > DB04771 > 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE > C23H35N7O5 > 489.5679 > 489.27 > (2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S)-4-methyl-2-[(4-nitrobenzoyl)amino]pentanoyl]pyrrolidine-2-carboxamide > InChI=1/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/t18-,19-/m0/s1/f/h26,28H,24-25H2 > CC(C)CC(C(=O)N1CCCC1C(=O)NCCCCN=C(N)N)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-] > CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-] $$$$ SDF file of DB04772 1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE 72 73 0 1 0 0 0 0 0999 V2000 3.7321 -2.4742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7084 1.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4026 0.7197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9285 4.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0875 5.5593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6227 3.9121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 -0.5675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9128 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 -1.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6106 1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5616 2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7695 2.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7206 3.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8795 4.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -0.1773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4144 -1.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 -0.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 -1.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3698 -2.5853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2212 -2.7663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -2.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.0568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8634 0.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.4889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.5627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.5627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.4889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5243 2.3118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 1.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.3916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6479 1.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1812 1.9852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6832 3.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1499 3.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3402 3.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8069 2.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.7842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.7842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6267 5.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6771 5.7509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4938 3.3056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2123 4.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 16 7 1 1 0 0 0 7 46 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 47 1 0 0 0 0 9 28 1 0 0 0 0 9 34 2 0 0 0 0 10 34 1 0 0 0 0 10 69 1 0 0 0 0 10 70 1 0 0 0 0 11 34 1 0 0 0 0 11 71 1 0 0 0 0 11 72 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 6 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 27 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > DB04772 > 1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE > C23H38N6O4S > 494.6506 > 494.2675 > (2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S)-4-methyl-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide > InChI=1/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/t19-,20-/m0/s1/f/h26H,24-25H2 > CC(C)CC(C(=O)N1CCCC1C(=O)NCCCCN=C(N)N)NS(=O)(=O)CC2=CC=CC=C2 > CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N)NS(=O)(=O)CC2=CC=CC=C2 $$$$ SDF file of DB04773 METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE 39 38 0 1 0 0 0 0 0999 V2000 6.0010 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7112 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9512 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 16 1 0 0 0 0 10 2 1 1 0 0 0 2 13 1 0 0 0 0 14 3 1 1 0 0 0 3 38 1 0 0 0 0 4 13 2 0 0 0 0 5 16 2 0 0 0 0 6 19 1 0 0 0 0 6 39 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > DB04773 > METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE > C12H20O7 > 276.283 > 276.1209 > (3R)-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxybutanoic acid > InChI=1/C12H20O7/c1-7(13)4-11(16)19-9(3)6-12(17)18-8(2)5-10(14)15/h7-9,13H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m1/s1/f/h14H > CC(CC(=O)OC(C)CC(=O)OC(C)CC(=O)O)O > C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O)O $$$$ SDF file of DB04774 Reidispongiolide A 155156 0 1 0 0 0 0 0999 V2000 9.2097 1.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0344 -0.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8287 -2.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0814 -4.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8886 -4.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2578 -4.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7817 -5.7841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9805 5.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5879 -0.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0344 1.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6947 -0.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 4.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 5.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5104 -0.1707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8677 0.5953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8828 0.4217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1684 -1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1684 -2.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2401 1.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4953 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 -0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5821 2.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9627 -3.6104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9627 -2.6104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0966 -4.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3024 -1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0344 -2.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0966 -2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0966 -5.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9393 2.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2813 3.8331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8287 -4.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0966 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0344 -3.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9005 -4.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2306 -5.6104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9005 -5.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5669 2.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7665 -5.6104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6325 -5.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6385 4.5992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2306 -0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0344 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2306 0.3896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9627 -0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3646 -5.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2661 4.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4986 -5.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8287 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 4.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3646 0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6325 -6.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9005 0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4235 -5.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4986 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 5.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7665 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6325 0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5314 -3.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2729 -4.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4396 -6.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9654 5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8558 1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6030 -0.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 6.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 5.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7225 0.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4691 1.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 0.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6827 -0.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8584 -2.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8415 0.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7031 1.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6029 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1058 0.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 0.6135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9582 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3288 -1.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1234 -0.7301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1190 1.8174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9806 2.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4996 -3.3004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6555 -3.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4952 -4.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6124 -1.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7655 -1.3004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9924 -2.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8225 -3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8846 -2.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4860 -2.0028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3087 -5.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7072 -5.0028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 4.4158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5187 -4.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1387 -3.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3656 -4.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2465 -3.0278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4374 -3.8004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2306 -6.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2899 -5.0028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6884 -5.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0418 2.6996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1684 2.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0919 1.9025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9786 -6.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6325 -4.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 4.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0185 -1.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6200 -0.5028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7675 0.6996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9627 0.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7631 -5.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1585 4.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 4.1145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3738 3.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1000 -5.1355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1168 4.1155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8658 3.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7631 1.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9660 1.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0125 -6.1104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6325 -6.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2525 -6.1104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2990 0.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8408 -5.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6355 -5.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0061 -5.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2230 5.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3680 0.8645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0311 0.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0063 -4.3032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9299 -3.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0564 -3.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3806 -4.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6623 -4.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1652 -5.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8570 -6.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0222 -6.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2275 -7.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8577 6.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5759 5.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0730 5.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3307 1.5542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4572 1.6306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3808 0.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7107 0.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9924 -0.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4953 -0.8134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8141 4.4353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 6.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 7.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1427 6.9357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 6 0 0 0 1 39 1 0 0 0 0 2 18 1 0 0 0 0 2 44 1 0 0 0 0 3 25 1 0 0 0 0 3 50 1 0 0 0 0 26 4 1 1 0 0 0 4 55 1 0 0 0 0 37 5 1 6 0 0 0 5 60 1 0 0 0 0 36 6 1 6 0 0 0 6 61 1 0 0 0 0 7 31 2 0 0 0 0 40 8 1 1 0 0 0 8 62 1 0 0 0 0 42 9 1 1 0 0 0 9 63 1 0 0 0 0 45 10 1 1 0 0 0 10 65 1 0 0 0 0 11 44 2 0 0 0 0 12 50 2 0 0 0 0 13 68 2 0 0 0 0 14 66 1 0 0 0 0 14 67 1 0 0 0 0 14 68 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 6 0 0 0 15 69 1 0 0 0 0 16 17 1 0 0 0 0 16 70 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 1 0 0 0 17 71 1 0 0 0 0 18 19 1 0 0 0 0 18 72 1 6 0 0 0 19 27 1 6 0 0 0 19 28 1 0 0 0 0 19 73 1 0 0 0 0 20 23 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 22 79 1 0 0 0 0 22 80 1 0 0 0 0 22 81 1 0 0 0 0 23 31 1 0 0 0 0 23 82 1 0 0 0 0 23 83 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 33 1 6 0 0 0 24 84 1 0 0 0 0 25 29 1 0 0 0 0 25 85 1 6 0 0 0 26 30 1 0 0 0 0 26 86 1 0 0 0 0 27 87 1 0 0 0 0 27 88 1 0 0 0 0 27 89 1 0 0 0 0 28 35 2 0 0 0 0 28 90 1 0 0 0 0 29 34 1 0 0 0 0 29 91 1 0 0 0 0 29 92 1 0 0 0 0 30 37 1 0 0 0 0 30 93 1 0 0 0 0 30 94 1 0 0 0 0 31 32 1 0 0 0 0 32 42 1 0 0 0 0 32 48 1 1 0 0 0 32 95 1 0 0 0 0 33 96 1 0 0 0 0 33 97 1 0 0 0 0 33 98 1 0 0 0 0 34 43 1 0 0 0 0 34 46 2 0 0 0 0 35 36 1 0 0 0 0 35 99 1 0 0 0 0 36 38 1 0 0 0 0 36100 1 0 0 0 0 37 47 1 0 0 0 0 37101 1 0 0 0 0 38 40 1 0 0 0 0 38102 1 0 0 0 0 38103 1 0 0 0 0 39104 1 0 0 0 0 39105 1 0 0 0 0 39106 1 0 0 0 0 40 41 1 0 0 0 0 40107 1 0 0 0 0 41 49 1 0 0 0 0 41 53 1 1 0 0 0 41108 1 0 0 0 0 42 51 1 0 0 0 0 42109 1 0 0 0 0 43 45 1 0 0 0 0 43110 1 0 0 0 0 43111 1 0 0 0 0 44 54 1 0 0 0 0 45 52 1 0 0 0 0 45112 1 0 0 0 0 46 50 1 0 0 0 0 46113 1 0 0 0 0 47 49 2 0 0 0 0 47114 1 0 0 0 0 48115 1 0 0 0 0 48116 1 0 0 0 0 48117 1 0 0 0 0 49118 1 0 0 0 0 51 57 1 0 0 0 0 51119 1 0 0 0 0 51120 1 0 0 0 0 52 56 1 0 0 0 0 52121 1 0 0 0 0 52122 1 0 0 0 0 53123 1 0 0 0 0 53124 1 0 0 0 0 53125 1 0 0 0 0 54 58 2 0 0 0 0 54126 1 0 0 0 0 55127 1 0 0 0 0 55128 1 0 0 0 0 55129 1 0 0 0 0 56 59 2 0 0 0 0 56 64 1 0 0 0 0 57 66 2 0 0 0 0 57130 1 0 0 0 0 58 59 1 0 0 0 0 58131 1 0 0 0 0 59132 1 0 0 0 0 60133 1 0 0 0 0 60134 1 0 0 0 0 60135 1 0 0 0 0 61136 1 0 0 0 0 61137 1 0 0 0 0 61138 1 0 0 0 0 62139 1 0 0 0 0 62140 1 0 0 0 0 62141 1 0 0 0 0 63142 1 0 0 0 0 63143 1 0 0 0 0 63144 1 0 0 0 0 64145 1 0 0 0 0 64146 1 0 0 0 0 64147 1 0 0 0 0 65148 1 0 0 0 0 65149 1 0 0 0 0 65150 1 0 0 0 0 66151 1 0 0 0 0 67152 1 0 0 0 0 67153 1 0 0 0 0 67154 1 0 0 0 0 68155 1 0 0 0 0 M END > DB04774 > Reidispongiolide A > C54H87NO13 > 958.2675 > 957.6177 > N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(1R,2R,3S,5S,6E,8S,9S,11R,12E,14S,15S,18E,20E,23R)-3,5,9,11,23-pentamethoxy-2,8,14,21-tetramethyl-17,27-dioxo-16,28-dioxabicyclo[23.3.1]nonacosa-6,12,18,20,25-pentaen-15-yl]dodec-1-enyl]-N-methylformamide > InChI=1/C54H87NO13/c1-35-18-16-20-51(58)68-54(41(7)53(66-15)37(3)23-26-46(57)39(5)47(63-12)19-17-27-55(8)34-56)38(4)22-25-43(60-9)32-48(64-13)36(2)21-24-44(61-10)33-49(65-14)40(6)50-30-42(31-52(59)67-50)29-45(28-35)62-11/h16-18,20-22,24-25,27,31,34,36-41,43-45,47-50,53-54H,19,23,26,28-30,32-33H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,35-18+/t36-,37-,38-,39-,40+,41-,43-,44+,45+,47+,48-,49-,50+,53-,54-/m0/s1 > CC1C=CC(CC(C(C2CC(=CC(=O)O2)CC(CC(=CC=CC(=O)OC(C(C=CC(CC1OC)OC)C)C(C)C(C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC)C)OC)C)OC)OC > C[C@H]1\C=C\[C@H](C[C@@H]([C@H]([C@H]2CC(=CC(=O)O2)C[C@@H](C/C(=C/C=C/C(=O)O[C@@H]([C@H](\C=C\[C@@H](C[C@@H]1OC)OC)C)[C@@H](C)[C@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)OC)/C)OC)C)OC)OC $$$$ SDF file of DB04775 Reidispongiolide C 147148 0 1 0 0 0 0 0999 V2000 6.1987 2.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0235 -0.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8177 -1.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0705 -3.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8777 -4.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 -4.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 3.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -5.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 4.9311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5770 0.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0235 1.8952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6838 -0.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4995 0.3349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8567 1.1009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8719 0.9272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1575 -0.6048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1575 -1.6048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2291 1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4843 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -0.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9517 -3.1048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5712 2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9517 -2.1048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0857 -3.6048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2915 -1.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0235 -2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0857 -1.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0857 -4.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 3.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 4.3387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8177 -3.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0857 -0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2197 -5.1048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0235 -3.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8895 -3.6048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8895 -4.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7556 -5.1048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5560 2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 5.1048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6216 -4.6048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2197 -0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0235 0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2197 0.8952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9517 -0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3536 -4.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 4.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4876 -5.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8177 -0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 6.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3536 1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6216 -5.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4125 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8895 1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4876 0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 6.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7556 0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6216 1.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5204 -3.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 -4.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4287 -6.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8448 1.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5921 0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8980 -0.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4673 1.2086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 0.8196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6717 0.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8475 -2.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 1.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6922 2.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3767 1.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0949 0.6162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5920 -0.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9473 0.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 -0.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -0.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4887 -2.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 2.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9697 3.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6445 -2.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4842 -4.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -1.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 -0.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6015 -0.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 -2.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8736 -2.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4751 -1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2977 -5.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6963 -4.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 3.8638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5077 -4.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3547 -3.9148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1277 -3.0679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2197 -5.7248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2356 -2.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4265 -3.2948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2790 -4.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6775 -5.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9676 -5.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0309 3.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1574 3.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 2.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 5.5797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6216 -3.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0076 -0.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6091 0.0028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7566 1.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9517 0.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7522 -5.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 3.9018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8658 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 5.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0891 -4.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 6.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 6.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9551 1.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7522 1.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0016 -5.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6216 -6.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2416 -5.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9951 -4.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6246 -5.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8299 -4.9302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2881 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 6.8287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0621 5.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5650 6.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3570 1.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0201 0.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0455 -3.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9190 -2.9242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9954 -3.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3696 -3.5867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 -4.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 -4.8079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8461 -6.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2166 -6.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0113 -6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 5.2986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 6.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 6.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3699 1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3198 2.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4463 2.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4844 -0.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9815 0.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6998 0.9133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 1 38 1 0 0 0 0 2 16 1 0 0 0 0 2 42 1 0 0 0 0 3 23 1 0 0 0 0 3 48 1 0 0 0 0 24 4 1 1 0 0 0 4 52 1 0 0 0 0 33 5 1 6 0 0 0 5 58 1 0 0 0 0 35 6 1 6 0 0 0 6 59 1 0 0 0 0 7 29 2 0 0 0 0 37 8 1 1 0 0 0 8 60 1 0 0 0 0 39 9 1 6 0 0 0 9 61 1 0 0 0 0 43 10 1 1 0 0 0 10 63 1 0 0 0 0 11 42 2 0 0 0 0 12 48 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 6 0 0 0 13 64 1 0 0 0 0 14 15 1 0 0 0 0 14 65 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 1 0 0 0 15 66 1 0 0 0 0 16 17 1 0 0 0 0 16 67 1 6 0 0 0 17 25 1 6 0 0 0 17 26 1 0 0 0 0 17 68 1 0 0 0 0 18 22 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 19 71 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 31 1 6 0 0 0 21 77 1 0 0 0 0 22 29 1 0 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 23 27 1 0 0 0 0 23 80 1 6 0 0 0 24 28 1 0 0 0 0 24 81 1 0 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 25 84 1 0 0 0 0 26 34 2 0 0 0 0 26 85 1 0 0 0 0 27 32 1 0 0 0 0 27 86 1 0 0 0 0 27 87 1 0 0 0 0 28 33 1 0 0 0 0 28 88 1 0 0 0 0 28 89 1 0 0 0 0 29 30 1 0 0 0 0 30 39 1 0 0 0 0 30 46 1 1 0 0 0 30 90 1 0 0 0 0 31 91 1 0 0 0 0 31 92 1 0 0 0 0 31 93 1 0 0 0 0 32 41 1 0 0 0 0 32 44 2 0 0 0 0 33 45 1 0 0 0 0 33 94 1 0 0 0 0 34 35 1 0 0 0 0 34 95 1 0 0 0 0 35 36 1 0 0 0 0 35 96 1 0 0 0 0 36 37 1 0 0 0 0 36 97 1 0 0 0 0 36 98 1 0 0 0 0 37 40 1 0 0 0 0 37 99 1 0 0 0 0 38100 1 0 0 0 0 38101 1 0 0 0 0 38102 1 0 0 0 0 39 49 1 0 0 0 0 39103 1 0 0 0 0 40 47 1 0 0 0 0 40 51 1 1 0 0 0 40104 1 0 0 0 0 41 43 1 0 0 0 0 41105 1 0 0 0 0 41106 1 0 0 0 0 42 53 1 0 0 0 0 43 50 1 0 0 0 0 43107 1 0 0 0 0 44 48 1 0 0 0 0 44108 1 0 0 0 0 45 47 2 0 0 0 0 45109 1 0 0 0 0 46110 1 0 0 0 0 46111 1 0 0 0 0 46112 1 0 0 0 0 47113 1 0 0 0 0 49 55 1 0 0 0 0 49114 1 0 0 0 0 49115 1 0 0 0 0 50 54 1 0 0 0 0 50116 1 0 0 0 0 50117 1 0 0 0 0 51118 1 0 0 0 0 51119 1 0 0 0 0 51120 1 0 0 0 0 52121 1 0 0 0 0 52122 1 0 0 0 0 52123 1 0 0 0 0 53 56 2 0 0 0 0 53124 1 0 0 0 0 54 57 2 0 0 0 0 54 62 1 0 0 0 0 55125 1 0 0 0 0 55126 1 0 0 0 0 55127 1 0 0 0 0 56 57 1 0 0 0 0 56128 1 0 0 0 0 57129 1 0 0 0 0 58130 1 0 0 0 0 58131 1 0 0 0 0 58132 1 0 0 0 0 59133 1 0 0 0 0 59134 1 0 0 0 0 59135 1 0 0 0 0 60136 1 0 0 0 0 60137 1 0 0 0 0 60138 1 0 0 0 0 61139 1 0 0 0 0 61140 1 0 0 0 0 61141 1 0 0 0 0 62142 1 0 0 0 0 62143 1 0 0 0 0 62144 1 0 0 0 0 63145 1 0 0 0 0 63146 1 0 0 0 0 63147 1 0 0 0 0 M END > DB04775 > Reidispongiolide C > C51H84O12 > 889.2055 > 888.5963 > (1R,2R,3S,5S,6E,8S,9S,11R,12E,14S,15S,18E,20E,23R)-15-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,5,9,11,23-pentamethoxy-2,8,14,21-tetramethyl-16,28-dioxabicyclo[23.3.1]nonacosa-6,12,18,20,25-pentaene-17,27-dione > InChI=1/C51H84O12/c1-16-44(58-12)36(6)43(52)25-22-34(4)50(61-15)38(8)51-35(5)21-24-40(55-9)30-45(59-13)33(3)20-23-41(56-10)31-46(60-14)37(7)47-28-39(29-49(54)62-47)27-42(57-11)26-32(2)18-17-19-48(53)63-51/h17-21,23-24,29,33-38,40-42,44-47,50-51H,16,22,25-28,30-31H2,1-15H3/b19-17+,23-20+,24-21+,32-18+/t33-,34-,35-,36-,37+,38-,40-,41+,42+,44+,45-,46-,47+,50-,51-/m0/s1 > CCC(C(C)C(=O)CCC(C)C(C(C)C1C(C=CC(CC(C(C=CC(CC(C(C2CC(=CC(=O)O2)CC(CC(=CC=CC(=O)O1)C)OC)C)OC)OC)C)OC)OC)C)OC)OC > CC[C@H]([C@@H](C)C(=O)CC[C@H](C)[C@@H]([C@H](C)[C@@H]1[C@H](\C=C\[C@@H](C[C@@H]([C@H](\C=C\[C@H](C[C@@H]([C@H]([C@H]2CC(=CC(=O)O2)C[C@@H](C/C(=C/C=C/C(=O)O1)/C)OC)C)OC)OC)C)OC)OC)C)OC)OC $$$$ SDF file of DB04776 N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL 55 57 0 1 0 0 0 0 0999 V2000 2.5369 2.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 2.3050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 0.6955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9900 3.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2629 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3221 3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9685 3.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1826 3.8448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 1.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 0.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8829 1.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8607 3.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 4.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7836 4.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8406 4.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5751 3.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0963 2.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 2.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 2.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.4172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -0.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -0.4628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -1.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 -1.5367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.6198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 52 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 10 4 1 6 0 0 0 4 14 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 14 2 0 0 0 0 6 11 1 0 0 0 0 6 15 2 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 13 20 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > DB04776 > N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL > C20H28N6O > 368.4759 > 368.2325 > (2R)-2-[[6-(methyl-(phenylmethyl)amino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol > InChI=1/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1/f/h22H > CCC(CO)NC1=NC2=C(C(=N1)N(C)CC3=CC=CC=C3)N=CN2C(C)C > CC[C@H](CO)NC1=NC2=C(C(=N1)N(C)CC3=CC=CC=C3)N=CN2C(C)C $$$$ SDF file of DB04777 (R)-4-Nitrostyrene oxide 19 20 0 1 0 0 0 0 0999 V2000 2.3660 2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 1.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9486 2.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 3.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 1 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > DB04777 > (2R)-2-(4-NITROPHENYL)OXIRANE > C8H7NO3 > 165.1461 > 165.0426 > (2R)-2-(4-nitrophenyl)oxirane > InChI=1/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m0/s1 > C1C(O1)C2=CC=C(C=C2)[N+](=O)[O-] > C1[C@H](O1)C2=CC=C(C=C2)[N+](=O)[O-] $$$$ SDF file of DB04778 SC45647 50 51 0 1 0 0 0 0 0999 V2000 6.8671 -0.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 1.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -4.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -3.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 47 1 0 0 0 0 2 15 1 0 0 0 0 2 48 1 0 0 0 0 3 7 1 0 0 0 0 8 3 1 1 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 29 1 0 0 0 0 6 24 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 21 1 0 0 0 0 13 35 1 0 0 0 0 14 22 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > DB04778 > SC45647 > C18H26N4O2 > 330.4246 > 330.2056 > 2-[[[[4-(aminomethyl)phenyl]amino]-[[(1R)-1-phenylethyl]amino]methyl]amino]ethane-1,1-diol > InChI=1/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18?/m1/s1 > CC(C1=CC=CC=C1)NC(NCC(O)O)NC2=CC=C(C=C2)CN > C[C@H](C1=CC=CC=C1)NC(NCC(O)O)NC2=CC=C(C=C2)CN $$$$ SDF file of DB04779 ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE 30 30 0 0 0 0 0 0 0999 V2000 4.5981 -0.6550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 30 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > DB04779 > ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE > C10H13NO4S2 > 275.347 > 275.029 > [(1-ethylsulfanyl-2-phenylethylidene)amino] hydrogen sulfate > InChI=1/C10H13NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/b11-10-/f/h12H > CCSC(=NOS(=O)(=O)O)CC1=CC=CC=C1 > CCS/C(=N\OS(=O)(=O)O)/CC1=CC=CC=C1 $$$$ SDF file of DB04780 Sulfatide 155155 0 1 0 0 0 0 0999 V2000 27.1147 7.9400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 7.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9808 6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9808 3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9808 8.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6147 8.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6147 7.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 3.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 6.4400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.1147 5.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3827 5.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.1147 4.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.3827 4.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.9808 4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 2.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.6506 1.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1244 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 3.4400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6603 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 -4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9808 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9808 -5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8468 -6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8468 -7.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7128 -7.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7128 -8.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5788 -9.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7118 6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8458 5.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 4.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8458 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1928 5.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5913 4.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7287 2.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1272 3.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5177 6.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9797 6.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5177 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0536 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9797 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5947 0.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9933 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7721 -0.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1706 -1.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4608 -0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8593 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0367 -3.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.6381 -2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.7253 -3.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.3268 -2.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 0.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.9027 -4.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5042 -3.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5913 -4.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1928 -3.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.9808 9.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.7687 -6.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.3702 -5.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.0588 -5.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4574 -6.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5156 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.2362 -6.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6347 -7.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.9249 -6.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.3234 -7.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.5008 -9.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.1022 -8.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.2688 -9.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.1158 -9.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.8888 -8.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 1 11 2 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 19 3 1 1 0 0 0 3 21 1 0 0 0 0 15 4 1 1 0 0 0 16 5 1 1 0 0 0 5 73 1 0 0 0 0 17 6 1 6 0 0 0 6 74 1 0 0 0 0 7 20 1 0 0 0 0 7 77 1 0 0 0 0 23 8 1 1 0 0 0 8125 1 0 0 0 0 9132 1 0 0 0 0 35 12 1 1 0 0 0 12139 1 0 0 0 0 13 38 2 0 0 0 0 22 14 1 1 0 0 0 14 38 1 0 0 0 0 14 76 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 63 1 0 0 0 0 16 18 1 0 0 0 0 16 64 1 0 0 0 0 17 19 1 0 0 0 0 17 65 1 0 0 0 0 18 20 1 1 0 0 0 18 66 1 0 0 0 0 19 67 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 21 22 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 23 1 0 0 0 0 22 72 1 0 0 0 0 23 39 1 0 0 0 0 23 75 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 25 27 1 0 0 0 0 25 80 1 0 0 0 0 25 81 1 0 0 0 0 26 29 1 0 0 0 0 26 82 1 0 0 0 0 26 83 1 0 0 0 0 27 28 1 0 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 28 30 1 0 0 0 0 28 88 1 0 0 0 0 28 89 1 0 0 0 0 29 31 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 30 32 1 0 0 0 0 30 90 1 0 0 0 0 30 91 1 0 0 0 0 31 36 1 0 0 0 0 31 92 1 0 0 0 0 31 93 1 0 0 0 0 32 33 1 0 0 0 0 32 94 1 0 0 0 0 32 95 1 0 0 0 0 33 34 1 0 0 0 0 33 96 1 0 0 0 0 33 97 1 0 0 0 0 34 35 1 0 0 0 0 34100 1 0 0 0 0 34101 1 0 0 0 0 35 38 1 0 0 0 0 35102 1 0 0 0 0 36 37 1 0 0 0 0 36 98 1 0 0 0 0 36 99 1 0 0 0 0 37 40 1 0 0 0 0 37103 1 0 0 0 0 37104 1 0 0 0 0 39 44 2 0 0 0 0 39107 1 0 0 0 0 40 41 1 0 0 0 0 40105 1 0 0 0 0 40106 1 0 0 0 0 41 42 1 0 0 0 0 41108 1 0 0 0 0 41109 1 0 0 0 0 42 43 1 0 0 0 0 42110 1 0 0 0 0 42111 1 0 0 0 0 43 50 1 0 0 0 0 43112 1 0 0 0 0 43113 1 0 0 0 0 44 45 1 0 0 0 0 44114 1 0 0 0 0 45 46 1 0 0 0 0 45115 1 0 0 0 0 45116 1 0 0 0 0 46 47 1 0 0 0 0 46117 1 0 0 0 0 46118 1 0 0 0 0 47 48 1 0 0 0 0 47119 1 0 0 0 0 47120 1 0 0 0 0 48 49 1 0 0 0 0 48121 1 0 0 0 0 48122 1 0 0 0 0 49 51 1 0 0 0 0 49123 1 0 0 0 0 49124 1 0 0 0 0 50 54 1 0 0 0 0 50126 1 0 0 0 0 50127 1 0 0 0 0 51 52 1 0 0 0 0 51128 1 0 0 0 0 51129 1 0 0 0 0 52 53 1 0 0 0 0 52130 1 0 0 0 0 52131 1 0 0 0 0 53 55 1 0 0 0 0 53133 1 0 0 0 0 53134 1 0 0 0 0 54 56 1 0 0 0 0 54135 1 0 0 0 0 54136 1 0 0 0 0 55 57 1 0 0 0 0 55137 1 0 0 0 0 55138 1 0 0 0 0 56 59 1 0 0 0 0 56140 1 0 0 0 0 56141 1 0 0 0 0 57 58 1 0 0 0 0 57142 1 0 0 0 0 57143 1 0 0 0 0 58 60 1 0 0 0 0 58144 1 0 0 0 0 58145 1 0 0 0 0 59 61 1 0 0 0 0 59146 1 0 0 0 0 59147 1 0 0 0 0 60 62 1 0 0 0 0 60148 1 0 0 0 0 60149 1 0 0 0 0 61150 1 0 0 0 0 61151 1 0 0 0 0 61152 1 0 0 0 0 62153 1 0 0 0 0 62154 1 0 0 0 0 62155 1 0 0 0 0 M END > DB04780 > SULFATIDE > C48H93NO12S > 908.3165 > 907.6418 > [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate > InChI=1/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1/f/h49,56H > CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O)O > CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](\C=C\CCCCCCCCCCCCC)O)O $$$$ SDF file of DB04781 5-hydroxyvaleric acid 18 17 0 0 0 0 0 0 0999 V2000 7.7331 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > DB04781 > 5-HYDROXYPENTANOIC ACID > C5H10O3 > 118.1311 > 118.063 > 5-hydroxypentanoic acid > InChI=1/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/f/h7H > C(CCO)CC(=O)O > C(CCO)CC(=O)O $$$$ SDF file of DB04782 (S)-4-Nitrostyrene oxide 19 20 0 1 0 0 0 0 0999 V2000 2.3660 2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 -2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.8170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3660 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 1.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9486 2.4710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 3.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 6 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > DB04782 > (S)-4-Nitrostyrene oxide > C8H7NO3 > 165.1461 > 165.0426 > (2S)-2-(4-nitrophenyl)oxirane > InChI=1/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m1/s1 > C1C(O1)C2=CC=C(C=C2)[N+](=O)[O-] > C1[C@@H](O1)C2=CC=C(C=C2)[N+](=O)[O-] $$$$ SDF file of DB04783 Sphinxolide B 153154 0 1 0 0 0 0 0999 V2000 10.2363 1.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 0.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2225 -3.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -5.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5056 -3.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1484 -4.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2943 -4.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 0.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7584 -1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 1.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -5.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8924 1.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 6.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 4.9015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5023 0.4106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7363 1.0534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7515 0.8798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1603 -0.5291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2943 -1.0291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8118 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4872 0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2225 -4.0291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3565 -3.5291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9854 0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2225 -5.0291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0458 0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4905 -3.0291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4283 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3565 -5.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2943 -2.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4905 -2.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -3.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1061 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9324 1.9058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4905 -5.0291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4905 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.5291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7363 2.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0264 -4.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0264 -5.0291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6244 -0.5291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9927 2.2478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3565 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8924 -5.5291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2225 -2.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0264 0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -5.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6985 2.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7584 -5.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 3.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8924 -6.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -6.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7584 0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0264 1.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7584 1.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8924 2.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1636 -3.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 3.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4283 -3.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1156 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7584 -2.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 1.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 4.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 5.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6628 1.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3807 1.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0135 0.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7732 -1.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 -1.3391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3369 1.6203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1218 1.7587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5948 -0.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0977 0.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3795 1.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2225 -3.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6637 -3.9291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3840 -0.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5105 -0.1616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5869 0.7119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2225 -5.6491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 0.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 0.1805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3828 -3.6397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9580 -6.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7550 -6.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1183 -1.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 -0.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7383 0.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 -2.3391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6255 -3.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7785 -2.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3985 -4.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9654 -4.6306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5150 1.6938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7025 -0.4465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1010 -1.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6973 -2.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -4.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2732 3.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4263 3.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1994 2.4754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2384 -3.4465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6369 -4.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 -4.7191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -1.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4101 2.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3565 -0.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4293 -5.8391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -6.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1071 -2.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1734 2.9471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2999 3.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0970 2.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7584 -4.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2350 0.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8365 1.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 3.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 3.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2724 -6.5291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8924 -7.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5124 -6.5291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4685 -6.5291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -7.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7085 -6.5291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7164 2.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -6.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2953 2.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8924 3.0909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5530 -3.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0560 -4.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2713 -3.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 3.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7383 -2.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 -3.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1183 -4.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6407 0.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7170 -0.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5905 -0.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3784 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7584 -2.6491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1384 -2.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 2.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 2.5297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 1.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 4.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 4.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 3.8602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 3.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 6.0983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 6 0 0 0 1 40 1 0 0 0 0 2 19 1 0 0 0 0 2 48 1 0 0 0 0 3 24 1 0 0 0 0 3 47 1 0 0 0 0 26 4 1 1 0 0 0 4 55 1 0 0 0 0 28 5 1 1 0 0 0 5114 1 0 0 0 0 36 6 1 1 0 0 0 6 60 1 0 0 0 0 39 7 1 1 0 0 0 7 62 1 0 0 0 0 8 34 2 0 0 0 0 43 9 1 6 0 0 0 9 64 1 0 0 0 0 44 10 1 6 0 0 0 10 65 1 0 0 0 0 42 11 1 1 0 0 0 11130 1 0 0 0 0 12 47 2 0 0 0 0 13 48 2 0 0 0 0 14 68 2 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 15 68 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 6 0 0 0 16 69 1 0 0 0 0 17 18 1 0 0 0 0 17 70 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 1 0 0 0 18 71 1 0 0 0 0 19 20 1 0 0 0 0 19 72 1 1 0 0 0 20 29 1 6 0 0 0 20 31 1 0 0 0 0 20 73 1 0 0 0 0 21 27 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 33 1 6 0 0 0 23 79 1 0 0 0 0 24 28 1 0 0 0 0 24 80 1 6 0 0 0 25 81 1 0 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 26 30 1 0 0 0 0 26 84 1 0 0 0 0 27 34 1 0 0 0 0 27 85 1 0 0 0 0 27 86 1 0 0 0 0 28 32 1 0 0 0 0 28 87 1 0 0 0 0 29 90 1 0 0 0 0 29 91 1 0 0 0 0 29 92 1 0 0 0 0 30 36 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 31 38 2 0 0 0 0 31 93 1 0 0 0 0 32 37 1 0 0 0 0 32 45 2 0 0 0 0 33 94 1 0 0 0 0 33 95 1 0 0 0 0 33 96 1 0 0 0 0 34 35 1 0 0 0 0 35 44 1 0 0 0 0 35 50 1 1 0 0 0 35 98 1 0 0 0 0 36 49 1 0 0 0 0 36 97 1 0 0 0 0 37 43 1 0 0 0 0 37 99 1 0 0 0 0 37100 1 0 0 0 0 38 39 1 0 0 0 0 38101 1 0 0 0 0 39 41 1 0 0 0 0 39102 1 0 0 0 0 40103 1 0 0 0 0 40104 1 0 0 0 0 40105 1 0 0 0 0 41 42 1 0 0 0 0 41106 1 0 0 0 0 41107 1 0 0 0 0 42 46 1 0 0 0 0 42108 1 0 0 0 0 43 52 1 0 0 0 0 43109 1 0 0 0 0 44 53 1 0 0 0 0 44110 1 0 0 0 0 45 47 1 0 0 0 0 45111 1 0 0 0 0 46 51 1 0 0 0 0 46 54 1 6 0 0 0 46112 1 0 0 0 0 48 57 1 0 0 0 0 49 51 2 0 0 0 0 49113 1 0 0 0 0 50115 1 0 0 0 0 50116 1 0 0 0 0 50117 1 0 0 0 0 51118 1 0 0 0 0 52 56 1 0 0 0 0 52119 1 0 0 0 0 52120 1 0 0 0 0 53 61 1 0 0 0 0 53121 1 0 0 0 0 53122 1 0 0 0 0 54123 1 0 0 0 0 54124 1 0 0 0 0 54125 1 0 0 0 0 55126 1 0 0 0 0 55127 1 0 0 0 0 55128 1 0 0 0 0 56 58 2 0 0 0 0 56 63 1 0 0 0 0 57 59 2 0 0 0 0 57129 1 0 0 0 0 58 59 1 0 0 0 0 58131 1 0 0 0 0 59132 1 0 0 0 0 60133 1 0 0 0 0 60134 1 0 0 0 0 60135 1 0 0 0 0 61 66 2 0 0 0 0 61136 1 0 0 0 0 62137 1 0 0 0 0 62138 1 0 0 0 0 62139 1 0 0 0 0 63140 1 0 0 0 0 63141 1 0 0 0 0 63142 1 0 0 0 0 64143 1 0 0 0 0 64144 1 0 0 0 0 64145 1 0 0 0 0 65146 1 0 0 0 0 65147 1 0 0 0 0 65148 1 0 0 0 0 66149 1 0 0 0 0 67150 1 0 0 0 0 67151 1 0 0 0 0 67152 1 0 0 0 0 68153 1 0 0 0 0 M END > DB04783 > Sphinxolide B > C53H85NO14 > 960.2403 > 959.597 > N-[(E,4R,5R,9S,10S,11S)-11-[(1S,2R,3S,5S,6E,8S,9S,11R,12E,14S,15S,18Z,20E,23R,29S)-9,29-dihydroxy-3,5,11,23-tetramethoxy-2,8,14,21-tetramethyl-17,27-dioxo-16,28-dioxabicyclo[23.3.1]nonacosa-6,12,18,20,25-pentaen-15-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide > InChI=1/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(56)37(5)46(64-12)18-16-26-54(8)32-55)36(4)21-24-41(61-9)30-45(57)34(2)20-23-42(62-10)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)63-11/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,57,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15-,23-20+,24-21+,26-16+,33-17+/t34-,35-,36-,37-,38+,39-,41-,42+,43+,45-,46+,47-,50-,51-,52-,53-/m0/s1 > CC1C=CC(CC(C(C2C(C(=CC(=O)O2)CC(CC(=CC=CC(=O)OC(C(C=CC(CC1O)OC)C)C(C)C(C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC)C)OC)O)C)OC)OC > C[C@H]1\C=C\[C@H](C[C@@H]([C@H]([C@H]2[C@H](C(=CC(=O)O2)C[C@@H](C/C(=C/C=C\C(=O)O[C@@H]([C@H](\C=C\[C@@H](C[C@@H]1O)OC)C)[C@@H](C)[C@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)OC)/C)OC)O)C)OC)OC $$$$ SDF file of DB04784 Methylphenyl carbinol 19 19 0 1 0 0 0 0 0999 V2000 3.7321 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > DB04784 > Methylphenyl carbinol > C8H10O > 122.1644 > 122.0732 > (1R)-1-phenylethanol > InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1 > CC(C1=CC=CC=C1)O > C[C@H](C1=CC=CC=C1)O $$$$ SDF file of DB04785 Streptolydigin 87 91 0 1 0 0 0 0 0999 V2000 2.6045 1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 5.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1534 2.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1987 -3.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4450 -4.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3844 -2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2955 0.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8977 -1.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4994 1.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9277 -1.8784 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 15.2101 0.7920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 2.1081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4487 3.3513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5827 1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 4.3172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5722 3.8695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9305 2.9359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 2.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 3.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 2.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8965 2.6771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1168 4.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6036 3.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1553 1.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1212 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5570 -2.6555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1865 -0.9124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5447 -2.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1740 -3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8157 -4.2098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8280 -4.3662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1201 -0.5541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9291 -1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3478 -0.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5707 -0.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8283 2.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3800 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4696 -5.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8972 -1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6048 -0.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3460 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2765 0.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3666 1.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 1.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 0.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9146 5.0899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1888 3.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0969 2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.2049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 3.9027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7888 2.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 2.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 1.7865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7360 3.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 5.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4545 5.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6368 4.3705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0420 2.9458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0420 3.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1652 3.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7169 1.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7792 -2.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7810 -1.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3429 -1.9128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0870 -2.1985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5808 -2.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7055 -3.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4280 -4.1128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2156 -4.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6989 -0.3319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9416 0.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3899 2.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2667 1.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2667 2.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8908 -5.0776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2474 -5.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0484 -5.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5071 -1.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3791 -1.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2874 -0.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7844 0.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0574 -4.8899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7653 -2.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6919 0.4018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7542 1.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4635 2.3921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9789 1.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 30 5 1 6 0 0 0 5 82 1 0 0 0 0 6 33 1 0 0 0 0 6 83 1 0 0 0 0 7 34 2 0 0 0 0 8 40 2 0 0 0 0 9 42 2 0 0 0 0 26 10 1 6 0 0 0 10 27 1 0 0 0 0 10 33 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 84 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 20 1 6 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 1 0 0 0 16 17 1 0 0 0 0 16 22 1 6 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 1 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 6 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 34 1 0 0 0 0 27 63 1 1 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 68 1 0 0 0 0 31 38 1 6 0 0 0 31 69 1 0 0 0 0 32 39 1 1 0 0 0 32 42 1 0 0 0 0 32 70 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 35 40 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 41 2 0 0 0 0 37 71 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 40 41 1 0 0 0 0 41 81 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 M END > DB04785 > Streptolydigin > C32H44N2O9 > 600.6998 > 600.3047 > (2S)-2-[(2S)-4-[(2E,4E,6R)-6-[(1S,2S,5S,6S,7S)-1,6-dimethylspiro[8,9-dioxabicyclo[3.3.1]non-3-ene-2,2'-oxirane]-7-yl]-4-methylhepta-2,4-dienoyl]-5-hydroxy-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3-oxo-2H-pyrrol-2-yl]-N-methylpropanamide > InChI=1/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35,39H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+/t17-,18+,19+,20+,21+,23+,24+,26+,28+,31+,32+/m1/s1/f/h33H > CC1C2C=CC3(CO3)C(O2)(OC1C(C)C=C(C)C=CC(=O)C4=C(N(C(C4=O)C(C)C(=O)NC)C5CCC(C(O5)C)O)O)C > C[C@H]1[C@@H]2C=C[C@]3(CO3)[C@@](O2)(O[C@H]1[C@H](C)\C=C(/C)\C=C\C(=O)C4=C(N([C@H](C4=O)[C@H](C)C(=O)NC)[C@@H]5CC[C@@H]([C@@H](O5)C)O)O)C $$$$ SDF file of DB04787 Tanaproget 36 38 0 0 0 0 0 0 0999 V2000 2.0000 1.3054 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.3054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1773 -0.3156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8334 -0.8599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3629 -1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8435 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3402 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3890 0.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8385 -0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -2.0976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -2.0976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -1.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -1.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.9600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.1383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9005 -2.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5902 -2.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9949 0.5305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5202 1.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7830 0.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 16 1 0 0 0 0 3 31 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 21 3 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > DB04787 > Tanaproget > C16H15N3OS > 297.3748 > 297.0936 > 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-methylpyrrole-2-carbonitrile > InChI=1/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)/f/h18H > CC1(C2=C(C=CC(=C2)C3=CC=C(N3C)C#N)NC(=S)O1)C > CC1(C2=C(C=CC(=C2)C3=CC=C(N3C)C#N)NC(=S)O1)C $$$$ SDF file of DB04788 Tagetitoxin 43 44 0 1 0 0 0 0 0999 V2000 9.9320 0.1242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 1.0577 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.9724 2.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 1.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 -1.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 -1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9337 2.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2607 3.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2455 -2.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 0.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 2.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 0.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4287 -2.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1355 -0.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6981 -1.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7090 1.5054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4502 0.5395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1060 0.6976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0015 -0.2969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9150 -0.7036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1549 -0.5051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5737 1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9678 2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6995 -1.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 -2.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5877 -3.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2431 -0.2332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 0.4754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4332 -1.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5953 1.6774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1852 1.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 -0.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1355 -1.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0817 -1.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0942 3.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0358 -1.8114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9796 -0.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 -3.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7166 -3.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1942 -3.2002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 2.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 18 4 1 1 0 0 0 20 5 1 6 0 0 0 5 25 1 0 0 0 0 21 6 1 6 0 0 0 6 35 1 0 0 0 0 7 23 1 0 0 0 0 7 36 1 0 0 0 0 8 23 2 0 0 0 0 9 24 2 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 13 25 2 0 0 0 0 19 14 1 6 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 24 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 1 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 6 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 24 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 25 26 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > DB04788 > Tagetitoxin > C11H17N2O11PS > 416.2982 > 416.0291 > (1R,4R,5R,6R,7S,8R)-6-acetyloxy-7-amino-4-carbamoyl-4-hydroxy-8-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid > InChI=1/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1/f/h16,19-20H,13H2 > CC(=O)OC1C(C(C2(CSC(C1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N > CC(=O)O[C@@H]1[C@@H]([C@H]([C@]2(CS[C@]([C@@H]1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N $$$$ SDF file of DB04789 5-methyltetrahydrofolate 58 60 0 1 0 0 0 0 0999 V2000 4.2690 -0.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1196 1.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5875 0.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7273 -1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5759 3.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8439 3.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -1.2251 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0290 -3.2944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -1.7323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 -0.2156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -1.7390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9350 -2.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 -0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 -1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 -1.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 -0.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8555 0.2877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2593 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8516 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 -1.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1234 0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7157 1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7234 -0.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7118 2.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -1.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 -2.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 -0.7591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 -0.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 -3.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6373 -0.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 -0.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 0.3948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 -2.3523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4015 -2.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9892 0.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8579 -0.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6373 1.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2414 1.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 -1.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3890 0.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9938 -0.8356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9300 1.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3259 1.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1256 -0.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5735 3.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 30 2 0 0 0 0 3 32 1 0 0 0 0 3 57 1 0 0 0 0 4 32 2 0 0 0 0 5 33 1 0 0 0 0 5 58 1 0 0 0 0 6 33 2 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 39 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 20 1 0 0 0 0 11 22 2 0 0 0 0 25 12 1 1 0 0 0 12 30 1 0 0 0 0 12 52 1 0 0 0 0 13 22 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 1 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 29 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > DB04789 > 5-methyltetrahydrofolate > C20H25N7O6 > 459.4558 > 459.1866 > (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid > InChI=1/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1/f/h23-25,28,32H,21H2 > CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O > CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O $$$$ SDF file of DB04790 2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL 50 53 0 1 0 0 0 0 0999 V2000 8.8939 0.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 -0.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2045 -1.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6876 1.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4757 -0.8897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 0.8931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1866 0.2671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -0.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 -0.5044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9476 0.4956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8939 -0.8091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9966 0.8046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4775 -0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 -0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1830 -1.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7094 1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8509 -1.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4937 -2.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 2.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8294 -1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 1.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4722 -3.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 3.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1400 -2.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4972 -0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9487 -1.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9487 1.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4564 -1.2485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4350 1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9383 -0.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9383 0.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 0.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 -0.4192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6583 -0.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2319 0.6308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0796 -3.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 3.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6648 -3.7119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 3.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7467 -2.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 2.5083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8898 -0.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6683 -1.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 1.4828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6006 0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -0.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 11 3 1 1 0 0 0 3 15 1 0 0 0 0 12 4 1 6 0 0 0 4 16 1 0 0 0 0 5 27 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 28 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 27 2 0 0 0 0 7 49 1 0 0 0 0 8 28 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 6 0 0 0 10 12 1 0 0 0 0 10 30 1 6 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > DB04790 > 2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL > C20H22N4O4 > 382.4131 > 382.1641 > 3-[[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[2,3-d]furan-3-yl]oxy]benzenecarboximidamide > InChI=1/C20H22N4O4/c21-19(22)11-3-1-5-13(7-11)27-15-9-25-18-16(10-26-17(15)18)28-14-6-2-4-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1/f/h21,23H,22,24H2/b21-19-,23-20- > C1C(C2C(O1)C(CO2)OC3=CC=CC(=C3)C(=N)N)OC4=CC=CC(=C4)C(=N)N > C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)OC3=CC=CC(=C3)C(=N)N)OC4=CC=CC(=C4)C(=N)N $$$$ SDF file of DB04791 2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL 50 53 0 1 0 0 0 0 0999 V2000 6.9966 -0.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8939 1.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6876 2.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2045 -1.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 0.1711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4292 -3.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7864 -1.4032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 0.9326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9476 -0.0674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9966 1.2416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8939 -0.3722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4088 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4775 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7094 2.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1830 -1.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8509 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4937 -2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 3.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 1.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8294 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4722 -2.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 3.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1400 -1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 2.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 1.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1185 -2.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9487 1.7326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9487 -0.8674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4350 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4564 -0.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 0.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 0.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9383 0.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9383 0.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2319 1.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6583 -0.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0796 -2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 3.8124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2434 -0.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6648 -3.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 4.1492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 2.9453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 1.9198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -0.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0151 -3.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0359 -3.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3931 -1.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 11 3 1 1 0 0 0 3 15 1 0 0 0 0 12 4 1 6 0 0 0 4 16 1 0 0 0 0 5 27 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 27 2 0 0 0 0 6 47 1 0 0 0 0 7 28 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 28 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 6 0 0 0 10 12 1 0 0 0 0 10 30 1 6 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 26 44 1 0 0 0 0 M END > DB04791 > 2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL > C20H22N4O4 > 382.4131 > 382.1641 > 3-[[(3R,3aR,6S,6aR)-6-(4-carbamimidoylphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[2,3-d]furan-3-yl]oxy]benzenecarboximidamide > InChI=1/C20H22N4O4/c21-19(22)11-4-6-13(7-5-11)27-15-9-25-18-16(10-26-17(15)18)28-14-3-1-2-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17+,18+/m0/s1/f/h21,23H,22,24H2/b21-19-,23-20- > C1C(C2C(O1)C(CO2)OC3=CC=CC(=C3)C(=N)N)OC4=CC=C(C=C4)C(=N)N > C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)OC3=CC=CC(=C3)C(=N)N)OC4=CC=C(C=C4)C(=N)N $$$$ SDF file of DB04792 2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL 50 53 0 1 0 0 0 0 0999 V2000 9.3945 0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4972 -0.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7051 -1.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1882 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9298 -3.5364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 3.5371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2870 -1.8415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6065 1.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4482 -0.5057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4482 0.4943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3945 -0.8104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4972 0.8033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9781 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6836 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 1.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9943 -2.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3515 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 2.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5409 1.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9728 -3.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3300 -1.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 3.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6406 -2.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 2.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6192 -2.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2756 2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4493 -1.3057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4493 1.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9570 -1.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9356 1.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4389 -0.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4389 0.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 0.4092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 -0.4206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5802 -3.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1589 -0.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3159 3.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7325 0.6295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1654 -3.7132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7440 -0.9676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 3.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 0.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5365 -3.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5158 -3.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 3.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 3.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8937 -1.9694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 11 3 1 1 0 0 0 3 15 1 0 0 0 0 12 4 1 6 0 0 0 4 16 1 0 0 0 0 5 27 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 28 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 27 2 0 0 0 0 7 49 1 0 0 0 0 8 28 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 6 0 0 0 10 12 1 0 0 0 0 10 30 1 6 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > DB04792 > 2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL > C20H22N4O4 > 382.4131 > 382.1641 > 4-[[(3R,3aR,6S,6aR)-6-(4-carbamimidoylphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[2,3-d]furan-3-yl]oxy]benzenecarboximidamide > InChI=1/C20H22N4O4/c21-19(22)11-1-5-13(6-2-11)27-15-9-25-18-16(10-26-17(15)18)28-14-7-3-12(4-8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1/f/h21,23H,22,24H2/b21-19-,23-20- > C1C(C2C(O1)C(CO2)OC3=CC=C(C=C3)C(=N)N)OC4=CC=C(C=C4)C(=N)N > C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)OC3=CC=C(C=C3)C(=N)N)OC4=CC=C(C=C4)C(=N)N $$$$ SDF file of DB04793 2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL 50 53 0 1 0 0 0 0 0999 V2000 6.9966 -0.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8939 1.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6876 2.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2045 -1.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 0.1711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4292 -3.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7864 -1.4032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 0.9326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9476 -0.0674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9966 1.2416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8939 -0.3722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4088 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4775 0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7094 2.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1830 -1.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 1.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8509 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4937 -2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 3.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 1.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8294 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4722 -2.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 3.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1400 -1.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 2.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 1.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1185 -2.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9487 1.7326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9487 -0.8674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4350 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4564 -0.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 0.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 0.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9383 0.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9383 0.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2319 1.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6583 -0.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0796 -2.9409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 3.8124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2434 -0.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6648 -3.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 4.1492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 2.9453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 1.9198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -0.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0151 -3.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0359 -3.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3931 -1.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 11 3 1 6 0 0 0 3 15 1 0 0 0 0 12 4 1 1 0 0 0 4 16 1 0 0 0 0 5 27 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 27 2 0 0 0 0 6 47 1 0 0 0 0 7 28 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 28 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 6 0 0 0 10 12 1 0 0 0 0 10 30 1 6 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 26 44 1 0 0 0 0 M END > DB04793 > 2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL > C20H22N4O4 > 382.4131 > 382.1641 > 3-[[(3S,3aR,6R,6aR)-6-(4-carbamimidoylphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[2,3-d]furan-3-yl]oxy]benzenecarboximidamide > InChI=1/C20H22N4O4/c21-19(22)11-4-6-13(7-5-11)27-15-9-25-18-16(10-26-17(15)18)28-14-3-1-2-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1/f/h21,23H,22,24H2/b21-19-,23-20- > C1C(C2C(O1)C(CO2)OC3=CC=CC(=C3)C(=N)N)OC4=CC=C(C=C4)C(=N)N > C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)OC3=CC=CC(=C3)C(=N)N)OC4=CC=C(C=C4)C(=N)N $$$$ SDF file of DB04795 Thenoyltrifluoroacetone 19 19 0 0 0 0 0 0 0999 V2000 2.8090 0.7129 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 -2.2518 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -1.0657 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 -1.4815 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 1.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 0.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 2.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 2.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 -0.0081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.6004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 2.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 2.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 M END > DB04795 > Thenoyltrifluoroacetone > C8H5F3O2S > 222.1843 > 221.9962 > 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione > InChI=1/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2 > C1=CSC(=C1)C(=O)CC(=O)C(F)(F)F > C1=CSC(=C1)C(=O)CC(=O)C(F)(F)F $$$$ SDF file of DB04796 19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3, TX522 69 71 0 1 0 0 0 0 0999 V2000 5.4641 -5.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9421 5.8778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4103 0.9190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.3857 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9939 0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.8695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 2.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 2.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 3.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.8857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -4.8857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3208 3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6315 4.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6810 5.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5820 4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2006 1.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -1.0022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 0.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -0.3004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -0.9997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -1.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.5892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.5892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 1.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.6143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.6143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.5066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.9683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 1.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 1.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 3.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 3.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 2.1998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.9934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.3031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.9934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -5.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -5.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4883 4.6487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0916 5.4306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8736 5.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7746 5.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1713 4.4241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3894 4.0273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5488 6.0057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23 1 1 1 0 0 0 1 61 1 0 0 0 0 24 2 1 6 0 0 0 2 62 1 0 0 0 0 3 27 1 0 0 0 0 3 69 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 1 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 6 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 6 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 20 2 0 0 0 0 18 52 1 0 0 0 0 19 25 3 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 M END > DB04796 > 19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3, TX522 > C26H40O3 > 400.594 > 400.2977 > (1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol > InChI=1/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24u,26-/m1/s1 > CC(CC#CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C > C[C@H](CC#CC(C)(C)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C $$$$ SDF file of DB04797 Triazolopyridine 39 42 0 0 0 0 0 0 0999 V2000 6.4507 2.8355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.3355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7106 -1.8355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 -2.6403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.3669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4376 -0.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4161 0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7698 0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 0.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 2.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9155 1.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 2.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6302 0.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0228 0.2538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2883 0.7326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5440 -0.4807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3557 1.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -3.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -2.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4237 1.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 -0.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 3.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 0.9967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 17 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 M END > DB04797 > Triazolopyridine > C18H15FN4O > 322.3363 > 322.123 > 6-[4-(4-fluorophenyl)-1,3-oxazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[4,5-a]pyridine > InChI=1/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3 > CC(C)C1=NN=C2N1C=C(C=C2)C3=C(N=CO3)C4=CC=C(C=C4)F > CC(C)C1=NN=C2N1C=C(C=C2)C3=C(N=CO3)C4=CC=C(C=C4)F $$$$ SDF file of DB04798 THIO-ATPA 32 32 0 1 0 0 0 0 0999 V2000 4.2111 -2.3286 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -1.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4432 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -2.3286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4432 0.2102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -0.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -2.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 0.7102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5201 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 0.7928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 0.1026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.1699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 -1.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -2.6093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -2.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 -0.3091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 0.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 0.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 0.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 -2.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9801 0.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4432 -0.4098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4432 2.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 15 2 0 0 0 0 3 16 1 0 0 0 0 3 32 1 0 0 0 0 4 16 2 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 14 6 1 1 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 M END > DB04798 > THIO-ATPA > C10H16N2O3S > 244.3106 > 244.0882 > (2S)-2-amino-3-(5-tert-butyl-3-oxo-1,2-thiazol-4-yl)propanoic acid > InChI=1/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1/f/h12,14H > CC(C)(C)C1=C(C(=O)NS1)CC(C(=O)O)N > CC(C)(C)C1=C(C(=O)NS1)C[C@@H](C(=O)O)N $$$$ SDF file of DB04799 5-n-undecyl-6-hydroxy-4,7-dioxobenzothiazole 48 49 0 0 0 0 0 0 0999 V2000 14.2045 -0.9597 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2045 0.6497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7882 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4082 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 17 1 0 0 0 0 2 47 1 0 0 0 0 3 18 2 0 0 0 0 4 22 2 0 0 0 0 5 20 1 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 48 1 0 0 0 0 M END > DB04799 > 5-n-undecyl-6-hydroxy-4,7-dioxobenzothiazole > C18H25NO3S > 335.461 > 335.1555 > 4-hydroxy-5-undecyl-1,3-benzothiazole-6,7-dione > InChI=1/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,20H,2-11H2,1H3 > CCCCCCCCCCCC1=C(C2=C(C(=O)C1=O)SC=N2)O > CCCCCCCCCCCC1=C(C2=C(C(=O)C1=O)SC=N2)O $$$$ SDF file of DB04800 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID 28 29 0 0 0 0 0 0 0999 V2000 3.3589 2.1244 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 2.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 1.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2544 3.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 1.4199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2503 0.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 2.2289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 -1.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5290 2.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 -1.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5752 -1.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 -2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5752 -2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 -3.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0426 0.2773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 2.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8935 2.7305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0275 2.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0306 1.8645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8442 -1.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 -1.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8442 -2.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 -2.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 -3.7389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 28 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > DB04800 > 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID > C10H11N3O3S > 253.2776 > 253.0521 > (2-methyl-5-phenylpyrazol-3-yl)sulfamic acid > InChI=1/C10H11N3O3S/c1-13-10(12-17(14,15)16)7-9(11-13)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,14,15,16)/f/h14H > CN1C(=CC(=N1)C2=CC=CC=C2)NS(=O)(=O)O > CN1C(=CC(=N1)C2=CC=CC=C2)NS(=O)(=O)O $$$$ SDF file of DB04801 (11E)-OCTADEC-11-ENOIC ACID 54 53 0 0 0 0 0 0 0999 V2000 2.5369 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4058 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0073 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5832 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1847 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3187 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7172 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8733 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2719 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4492 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0507 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8373 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0643 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2173 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 54 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 2 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M END > DB04801 > (11E)-OCTADEC-11-ENOIC ACID > C18H34O2 > 282.4614 > 282.2559 > (Z)-octadec-11-enoic acid > InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-/f/h19H > CCCCCCC=CCCCCCCCCCC(=O)O > CCCCCC\C=C/CCCCCCCCCC(=O)O $$$$ SDF file of DB04803 Verdoheme 67 69 0 0 0 0 0 0 0999 V2000 6.8576 0.0683 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 6.8576 2.0683 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.4003 2.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 3.2720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8736 -0.9732 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.9915 0.5683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7236 0.5683 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6.3229 -0.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 -1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2582 -0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9915 1.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7236 1.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 0.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 -0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7921 -1.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -3.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4947 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 1.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9814 0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7891 -1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7075 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9711 1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2884 -0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 -2.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 2.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9472 0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3951 2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 1.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0863 -3.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 -2.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3677 1.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 2.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 -1.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 -3.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1702 -1.8874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -1.7956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0765 1.8399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5911 1.2313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4498 -1.1641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8871 -0.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1271 0.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 2.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3184 3.1799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0216 2.3548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7865 -0.4811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5460 -0.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1080 0.7165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 1.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2184 2.6678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3838 2.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 1.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6098 -3.6687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -3.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5628 -2.8753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9165 -2.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 -3.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -0.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -0.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7940 2.2913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5444 1.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 2 14 2 0 0 0 0 3 38 1 0 0 0 0 3 67 1 0 0 0 0 4 38 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 17 2 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 18 2 0 0 0 0 10 15 2 0 0 0 0 10 24 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 22 1 0 0 0 0 12 23 2 0 0 0 0 13 21 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 28 1 0 0 0 0 18 27 1 0 0 0 0 19 24 2 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 21 29 1 0 0 0 0 22 25 2 0 0 0 0 22 30 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 34 1 0 0 0 0 28 35 2 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 36 2 0 0 0 0 31 54 1 0 0 0 0 32 37 2 0 0 0 0 32 55 1 0 0 0 0 33 38 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M CHG 4 1 4 2 1 5 -1 7 -1 M END > DB04803 > Verdoheme > C30H29FeN4O3+3 > 549.4213 > 549.1589 > Iron-octaethylporphyrin > InChI=1/C30H30N4O3.Fe/c1-8-20-19(7)29-34-27(20)15-25-18(6)22(10-11-28(35)36)23(32-25)12-13-31-24(16(3)4)14-26-17(5)21(9-2)30(33-26)37-29;/h8-9,12-15H,1-3,10-11H2,4-7H3,(H2-,31,32,33,34,35,36);/q;+4/p-1/fC30H29N4O3.Fe/h35H;/q-1;m/b13-12-,23-12-,24-14-,25-15+,26-14-,27-15-,31-13+,31-24-; > CC1=C(C2=[O+]C3=NC(=CC4=C(C(=C([N-]4)C=CN=C(C=C1[N-]2)C(=C)C)CCC(=O)O)C)C(=C3C)C=C)C=C.[Fe+4] > CC1=C(C2=[O+]C3=NC(=CC4=C(C(=C([N-]4)C=CN=C(C=C1[N-]2)C(=C)C)CCC(=O)O)C)C(=C3C)C=C)C=C.[Fe+4] $$$$ SDF file of DB04805 Virginiamycin factor S1 109114 0 1 0 0 0 0 0999 V2000 6.2774 1.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9942 0.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 4.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -1.5041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5442 -2.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 -0.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 -2.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 -4.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.7030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 2.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 3.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7513 -1.2453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.7030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3371 -2.6595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8496 -4.0756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.2030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3374 3.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3261 3.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7312 2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 3.2030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9942 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4925 -0.2794 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6641 2.2030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5301 3.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3962 3.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 3.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 3.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3586 0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8962 4.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0442 -1.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2246 -0.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0442 -1.9524 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6641 0.2030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3371 -1.2453 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3962 4.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8962 4.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9146 -2.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8962 5.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3962 4.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8962 5.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9909 -0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4308 -3.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2765 0.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8534 -3.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6185 -0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2799 -4.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7025 -5.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2722 -4.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 -5.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6271 2.5681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7209 3.2409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3383 3.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9157 3.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1974 3.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2677 2.6808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0967 1.8692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8346 2.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8760 -0.2143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 1.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9788 2.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2885 2.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 4.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1748 4.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 1.1893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1748 1.1985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 3.8075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 3.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 3.2399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 3.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2201 2.1661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9600 0.6956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7571 0.6956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9119 -1.8442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9146 -0.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7615 -0.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5346 0.2576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2815 -2.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 0.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 0.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4976 -0.6464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7762 4.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2062 3.5321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4975 -3.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3526 -1.8897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 -2.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4765 -2.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 6.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0162 4.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2062 6.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 1.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 -1.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 1.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1878 -1.6666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2291 -0.4256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 -6.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8899 -5.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9607 -6.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 -5.2283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 24 2 0 0 0 0 3 27 2 0 0 0 0 4 34 2 0 0 0 0 5 41 1 0 0 0 0 5 44 1 0 0 0 0 6 35 2 0 0 0 0 7 37 2 0 0 0 0 8 44 2 0 0 0 0 9 52 2 0 0 0 0 10 57 1 0 0 0 0 10109 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 24 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 32 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 29 1 0 0 0 0 14 25 1 0 0 0 0 14 37 1 0 0 0 0 14 84 1 0 0 0 0 15 35 1 0 0 0 0 15 40 1 0 0 0 0 15 89 1 0 0 0 0 16 39 1 0 0 0 0 16 52 1 0 0 0 0 16 94 1 0 0 0 0 17 55 1 0 0 0 0 17 59 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 61 1 0 0 0 0 19 20 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 21 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 68 1 0 0 0 0 24 25 1 0 0 0 0 25 33 1 0 0 0 0 25 69 1 0 0 0 0 26 30 1 0 0 0 0 26 35 1 0 0 0 0 26 70 1 0 0 0 0 28 36 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 31 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 34 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 34 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 33 38 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 36 42 2 0 0 0 0 36 43 1 0 0 0 0 37 39 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 39 41 1 0 0 0 0 39 88 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 40 90 1 0 0 0 0 41 46 1 0 0 0 0 41 91 1 0 0 0 0 42 47 1 0 0 0 0 42 92 1 0 0 0 0 43 48 2 0 0 0 0 43 93 1 0 0 0 0 45 50 2 0 0 0 0 45 51 1 0 0 0 0 46 95 1 0 0 0 0 46 96 1 0 0 0 0 46 97 1 0 0 0 0 47 49 2 0 0 0 0 47 98 1 0 0 0 0 48 49 1 0 0 0 0 48 99 1 0 0 0 0 49100 1 0 0 0 0 50 53 1 0 0 0 0 50101 1 0 0 0 0 51 54 2 0 0 0 0 51102 1 0 0 0 0 52 55 1 0 0 0 0 53 56 2 0 0 0 0 53103 1 0 0 0 0 54 56 1 0 0 0 0 54104 1 0 0 0 0 55 57 2 0 0 0 0 56105 1 0 0 0 0 57 58 1 0 0 0 0 58 60 2 0 0 0 0 58106 1 0 0 0 0 59 60 1 0 0 0 0 59107 1 0 0 0 0 60108 1 0 0 0 0 M END > DB04805 > Virginiamycin factor S1 > C43H49N7O10 > 823.8901 > 823.3541 > InChI=1/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/f/h45-47H > CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C > CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C $$$$ SDF file of DB04806 (5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE 38 40 0 1 0 0 0 0 0999 V2000 2.0000 -1.0042 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 0.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.2489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1477 -1.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7690 0.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1906 -1.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7655 2.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.8089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4798 -0.5808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7905 0.3698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5013 -0.7870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1226 1.1141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8335 -0.0427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4333 2.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2872 -1.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9831 0.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9154 -1.2484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7086 1.5755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6409 -0.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 1.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8159 2.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7543 -1.1972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9616 1.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6047 -2.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -2.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9581 3.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -3.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.6242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 14 4 1 1 0 0 0 4 16 1 0 0 0 0 10 5 1 6 0 0 0 5 31 1 0 0 0 0 11 6 1 1 0 0 0 6 32 1 0 0 0 0 12 7 1 6 0 0 0 7 33 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 6 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 23 38 1 0 0 0 0 M END > DB04806 > (5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE > C14H15BrClNO6 > 408.629 > 406.9771 > (2R,3S,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol > InChI=1/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14+/m1/s1 > C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)CO)O)O)O)Cl)Br > C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br $$$$ SDF file of DB04807 4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE 53 55 0 1 0 0 0 0 0999 V2000 6.0010 0.4050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.9050 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5991 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.4050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -2.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -2.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 1.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 1.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 15 4 1 6 0 0 0 4 44 1 0 0 0 0 16 5 1 1 0 0 0 5 45 1 0 0 0 0 18 6 1 1 0 0 0 6 25 1 0 0 0 0 17 7 1 6 0 0 0 7 46 1 0 0 0 0 21 8 1 1 0 0 0 8 47 1 0 0 0 0 22 9 1 6 0 0 0 9 48 1 0 0 0 0 23 10 1 1 0 0 0 10 49 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 1 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 6 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 M CHG 2 11 -1 13 1 M END > DB04807 > 4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE > C17H23NO11S > 449.4296 > 449.0992 > (2S,3R,4S,5S,6S)-2-(4-nitrophenoxy)-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanylmethyl]oxane-3,4,5-triol > InChI=1/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1 > C1C(C(C(C(O1)SCC2C(C(C(C(O2)OC3=CC=C(C=C3)[N+](=O)[O-])O)O)O)O)O)O > C1[C@H]([C@@H]([C@H]([C@H](O1)SC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)[N+](=O)[O-])O)O)O)O)O)O $$$$ SDF file of DB04808 Neamine 48 49 0 1 0 0 0 0 0999 V2000 6.8671 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 17 1 1 1 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 13 3 1 1 0 0 0 3 41 1 0 0 0 0 15 4 1 6 0 0 0 4 44 1 0 0 0 0 19 5 1 6 0 0 0 5 45 1 0 0 0 0 20 6 1 1 0 0 0 6 46 1 0 0 0 0 12 7 1 1 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 14 8 1 1 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 18 9 1 1 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 6 0 0 0 21 34 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > DB04808 > Neamine > C12H26N4O6 > 322.358 > 322.1852 > (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol > InChI=1/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 > C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)O)O)N > C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O)O)N $$$$ SDF file of DB04809 SALOPHEN-10-PROPIONATE IRON CHELATE 49 51 0 0 0 0 0 0 0999 V2000 9.7942 -4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -2.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -3.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 49 1 0 0 0 0 2 17 2 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 37 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 24 28 2 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > DB04809 > SALOPHEN-10-PROPIONATE IRON CHELATE > C23H20N2O4 > 388.4159 > 388.1423 > 3-[3,4-bis[[(Z)-(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]amino]phenyl]propanoic acid > InChI=1/C23H20N2O4/c26-21-7-3-1-5-17(21)14-24-19-11-9-16(10-12-23(28)29)13-20(19)25-15-18-6-2-4-8-22(18)27/h1-9,11,13-15,24-25H,10,12H2,(H,28,29)/b17-14-,18-15-/f/h28H > C1=CC(=CNC2=C(C=C(C=C2)CCC(=O)O)NC=C3C=CC=CC3=O)C(=O)C=C1 > C1=C/C(=C/NC2=C(C=C(C=C2)CCC(=O)O)N\C=C/3\C=CC=CC3=O)/C(=O)C=C1 $$$$ SDF file of DB04810 Salophen-10-carboxylate iron chelate 44 45 0 0 0 0 0 0 0999 V2000 5.0035 -1.3043 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -2.3418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6027 -2.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 3.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 2.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 -0.7165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -0.7165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5035 0.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5035 0.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8466 -0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -2.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3313 -1.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9623 -2.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7735 -2.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4827 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -2.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3831 -1.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 -3.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2289 -3.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8603 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -4.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2793 -3.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 2.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 -0.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 -0.2025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 -0.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1063 -0.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 1.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6581 1.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 2.5703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -2.2163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7192 -0.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 -4.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8808 -3.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 -3.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4793 -2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 -4.9192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5539 -3.7414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 4.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 28 1 0 0 0 0 4 44 1 0 0 0 0 5 28 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 32 1 0 0 0 0 12 18 2 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 26 2 0 0 0 0 22 38 1 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > DB04810 > Salophen-10-carboxylate iron chelate > C21H16FeN2O4 > 416.2077 > 416.0459 > 3,4-bis[[(Z)-(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]amino]benzoic acid; iron > InChI=1/C21H16N2O4.Fe/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25;/h1-13,22-23H,(H,26,27);/b15-12-,16-13-;/f/h26H; > C1=CC(=CNC2=C(C=C(C=C2)C(=O)O)NC=C3C=CC=CC3=O)C(=O)C=C1.[Fe] > C1=C/C(=C/NC2=C(C=C(C=C2)C(=O)O)N\C=C/3\C=CC=CC3=O)/C(=O)C=C1.[Fe] $$$$ SDF file of DB04811 Salophen iron chelate 41 42 0 0 0 0 0 0 0999 V2000 5.8568 -0.1704 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 -1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 -1.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6658 0.4174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 0.4174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6238 0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7407 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 -0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8980 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 -1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8914 2.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 2.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 3.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 3.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7385 -1.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9947 -2.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8603 -2.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9825 -3.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 -2.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1674 0.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 0.9314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1211 0.3787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 1.1053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5114 2.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 2.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6897 3.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 3.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2359 -1.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 0.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4890 -3.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 -2.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4276 -2.7807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 -1.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0449 -3.7853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 -2.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 10 2 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 23 2 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > DB04811 > Salophen iron chelate > C20H16FeN2O2 > 372.1982 > 372.0561 > iron; (6Z)-6-[[[2-[[(Z)-(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]amino]phenyl]amino]methylidene]cyclohexa-2,4-dien-1-one > InChI=1/C20H16N2O2.Fe/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;/h1-14,21-22H;/b15-13-,16-14-; > C1=CC=C(C(=C1)NC=C2C=CC=CC2=O)NC=C3C=CC=CC3=O.[Fe] > C1=CC=C(C(=C1)N\C=C/2\C=CC=CC2=O)N\C=C/3\C=CC=CC3=O.[Fe] $$$$ SDF file of DB05248 5-bromo-cytidinemonophosphate Marvin 11050709562D 35 36 0 0 0 0 999 V2000 -0.1206 -2.1336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 -1.3087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6757 -1.0537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4566 -1.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -0.2287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1089 0.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 -0.6412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3820 -0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1701 -1.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 -0.5682 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.3360 -1.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 0.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 -0.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 0.5484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 1.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 1.6227 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5069 2.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 1.9539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4183 1.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 1.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7839 2.8796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -2.5359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 -1.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 -1.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -0.7765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -0.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -0.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 -1.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 -1.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 -0.1459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 0.7969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 0.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 3.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 3.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 24 1 1 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 6 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 27 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 6 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > DB05248 > 5-bromo-cytidinemonophosphate > C9H13BrN3O8P > 402.0926 > 400.9624 > [(2R,3S,4S,5R)-5-(4-amino-5-bromo-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate > InChI=1/C9H13BrN3O8P/c10-3-1-13(9(16)12-7(3)11)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,11,12,16)(H2,17,18,19)/t4-,5-,6+,8-/m1/s1 $$$$