Record No. 1 of 6

ID1107
NameAlcuronium
Pubchem ID23724793
KEGG IDD01215
SourceN/A
TypeUnknown
FunctionAnesthesia adjuvant
Drug Like PropertiesNo
Molecular Weight737.80
Exact mass736.331082
Molecular formulaC44H50Cl2N4O2
XlogPN/A
Topological Polar Surface Area46.9
H-Bond Donor2
H-Bond Acceptor6
Rotational Bond Count6
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILEC=CC[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)CC=C)C1=CC=CC=C16.[Cl-].[Cl-]
Isomeric SMILEC=CC[N@@+]12CC[C@@]34[C@@H]1C[C@@H](/C(=CCO)/C2)/C/5=C/N6C7/C(=CN(C53)C8=CC=CC=C48)/C9C[C@H]1[C@@]7(CC[N@+]1(C/C9=C/CO)CC=C)C1=CC=CC=C16.[Cl-].[Cl-]
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Record No. 2 of 6

ID1109
NameAlcuronium
Pubchem ID3032788
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionAnesthesia adjuvant
Drug Like PropertiesNo
Molecular Weight666.89
Exact mass666.393377
Molecular formulaC44H50N4O2+2
XlogP3.1
Topological Polar Surface Area46.9
H-Bond Donor2
H-Bond Acceptor4
Rotational Bond Count6
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILEC=CC[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)CC=C)C1=CC=CC=C16
Isomeric SMILEC=CC[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6C4/C(=CN7C8/C(=C6)/[C@@H]9C(=CCO)C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)CC=C)/[C@@H](C3)C(=CCO)C1)CC2
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Record No. 3 of 6

ID2687
NameMetocurine
Pubchem ID24244
KEGG IDD00761
SourceCyclea hainanensis
TypeNatural
FunctionAnesthesia adjuvant
Drug Like PropertiesNo
Molecular Weight906.63
Exact mass906.160173
Molecular formulaC40H48I2N2O6
XlogPN/A
Topological Polar Surface Area55.4
H-Bond Donor0
H-Bond Acceptor8
Rotational Bond Count4
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILEC[N+]1(CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C.[I-].[I-]
Isomeric SMILEC[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C.[I-].[I-]
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Record No. 4 of 6

ID2735
NameNalbuphine
Pubchem ID5360733
KEGG IDD00843
SourceN/A
TypeUnknown
FunctionAnesthesia adjuvant
Drug Like PropertiesNo
Molecular Weight393.90
Exact mass393.170686
Molecular formulaC21H28ClNO4
XlogPN/A
Topological Polar Surface Area73.2
H-Bond Donor4
H-Bond Acceptor5
Rotational Bond Count2
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILEC1CC(C1)CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O.Cl
Isomeric SMILEC1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O.Cl
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Record No. 5 of 6

ID2886
NameOxymorphone
Pubchem ID4639
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionAnesthesia adjuvant
Drug Like PropertiesYes
Molecular Weight301.34
Exact mass301.131408
Molecular formulaC17H19NO4
XlogP0.8
Topological Polar Surface Area70
H-Bond Donor2
H-Bond Acceptor5
Rotational Bond Count0
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O
Isomeric SMILEN/A
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Record No. 6 of 6

ID2889
NameOxymorphone
Pubchem ID5359390
KEGG IDD00844
SourceN/A
TypeUnknown
FunctionAnesthesia adjuvant
Drug Like PropertiesNo
Molecular Weight337.80
Exact mass337.108086
Molecular formulaC17H20ClNO4
XlogPN/A
Topological Polar Surface Area70
H-Bond Donor3
H-Bond Acceptor5
Rotational Bond Count0
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O.Cl
Isomeric SMILECN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O.Cl
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