SS-180: Add Benzimadazole-Opoids #311
Comments
|
Hi @Sulstice I will go through this |
class BenzimidazoleOpioids(object):
@staticmethod
def get_smiles():
smiles = {
'Desnitazene (1-diethylaminoethyl-2-benzyl-benzimidazole)' : 'CCN(CC)CCN1C(CC2=CC=CC=C2)=NC3=CC=CC=C31',
'Metodesnitazene(Metazene)' : 'CCN(CC)CCN1C(CC2=CC=C(OC)C=C2)=NC3=CC=CC=C31',
'Metodesnitazepyne' : 'COC(C=C1)=CC=C1CC2=NC3=CC=CC=C3N2CCN4CCCC4',
'Etodesnitazene (Etazene)' : 'CCN(CC)CCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC=CC=C31',
'Etodesnitazepyne' : 'CCOC(C=C1)=CC=C1CC2=NC3=CC=CC=C3N2CCN4CCCC4',
'Etodesnitazepipne' : 'CCOC(C=C1)=CC=C1CC2=NC3=CC=CC=C3N2CCN4CCCCC4',
'Protodesnitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCCC)C=C2)=NC3=CC=CC=C31',
'Isotodesnitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OC(C)C)C=C2)=NC3=CC=CC=C31',
'Nitazene' : 'CCN(CC)CCN1C(CC2=CC=CC=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Metonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'meta-Metonitazene' : 'CCN(CC)CCN1C(CC2=CC=CC(OC)=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Metonitazepyne' : 'COC(C=C1)=CC=C1CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCC4',
'Metonitazepipne' : 'COC(C=C1)=CC=C1CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCCC4',
'N-Desethylmetonitazene' : 'COC(C=C1)=CC=C1CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCNCC',
'Metomethazene' : 'CC1=CC=C(N(CCN(CC)CC)C(CC2=CC=C(OC)C=C2)=N3)C3=C1',
'Dimetonitazene' : 'COC(C(OC)=C1)=CC=C1CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC',
'α-methyl-metonitazene' : 'COC(C=C1)=CC=C1C(C)C2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC',
'Metonitazene phenethyl homologue (Ethylene metonitazene)' : 'CCN(CC)CCN1C(CCC2=CC=C(OC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Etonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'O-Desethyl-etonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(O)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'N-Desethyletonitazene (NDE)' : 'CCNCCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Etonitazene 5-amino metabolite' : 'NC1=CC=C(N(CCN(CC)CC)C(CC2=CC=C(OCC)C=C2)=N3)C3=C1',
'Etomethazene' : 'CC1=CC=C(N(CCN(CC)CC)C(CC2=CC=C(OCC)C=C2)=N3)C3=C1',
'Etonitazene 5-trifluoromethyl analogue (Etotriflazene)' : 'CCN(CC)CCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC(C(F)(F)F)=CC=C31',
'Etonitazene_5-cyano_analogue (Etocyanazene)' : 'CCN(CC)CCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC(C#N)=CC=C31',
'Etonitazene_5-acetyl_analogue (Etoacetazene)' : 'CCN(CC)CCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC(C(C)=O)=CC=C31',
'Etonitazene 5,6-dichloro analogue (Etodicloazene)' : 'CCN(CC)CCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC(Cl)=C(Cl)C=C31',
'Etonitazene N,N-dimethyl analogue' : 'CCN(CC)CCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Etonitazepyne' : 'CCOC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCC4)C=C1',
'Etonitazepipne' : 'CCOC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCCC4)C=C1',
'Etonitazene' : 'CCOC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCOCC4)C=C1',
'Etonitazene 6-nitro isomer' : 'CCOC1=CC=C(CC2=NC3=CC=C([N+]([O-])=O)C=C3N2CCN(CC)CC)C=C1',
'Protonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Protonitazepyne' : 'CCCOC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCC4)C=C1',
'Protonitazepipne' : 'CCCOC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCCC4)C=C1',
'N-Desethylprotonitazene' : 'CCCOC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCNCC)C=C1',
'Isotonitazene' : 'CC(C)OC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC)C=C1',
'Isotonitazepyne' : 'CC(C)OC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCC4)C=C1',
'Isotonitazepipne' : 'CC(C)OC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN4CCCCC4)C=C1',
'N-Desethylisotonitazene' : 'CC(C)OC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCNCC)C=C1',
'Butonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCCCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Isobutonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCC(C)C)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Secbutonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OC(C)CC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Etoetonitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCCOCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Flunitazene' : 'FC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC)C=C1',
'Clonitazene' : 'ClC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC)C=C1',
'Diclonitazene' : 'ClC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC)C(Cl)=C1',
'α-carboxamido-clonitazene' : 'ClC1=CC=C(C(C(N)=O)C2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC)C=C1',
'Bronitazene' : 'BrC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC)C=C1',
'Nitronitazene' : 'CCN(CC)CCN1C(CC2=CC=C([N+]([O-])=O)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Methylnitazene' : 'CC1=CC=C(CC2=NC3=CC([N+]([O-])=O)=CC=C3N2CCN(CC)CC)C=C1',
'Ethylnitazene' : 'CCN(CC)CCN1C(CC2=CC=C(CC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Propylnitazene' : 'CCN(CC)CCN1C(CC2=CC=C(CCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
't-Butylnitazene' : 'CCN(CC)CCN1C(CC2=CC=C(C(C)(C)C)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Acetoxynitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OC(C)=O)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Methylthionitazene' : 'CCN(CC)CCN1C(CC2=CC=C(SC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Ethylthionitazene' : 'CCN(CC)CCN1C(CC2=CC=C(SCC)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31',
'Etodesnitazene phenylthio analogue' : 'CCN(CC)CCN1C(CC2=CC=C(OCC)C=C2)=NC3=CC=CC=C31',
'Etodesnitazene phenylthio' : 'CCOC1=CC=C(CC2=NC3=CC=CC=C3N2CCN4CCCC4)C=C1',
'Methylenedioxynitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCO3)C3=C2)=NC4=CC([N+]([O-])=O)=CC=C41',
'Ethyleneoxynitazene' : 'CCN(CC)CCN1C(CC2=CC=C(OCC3)C3=C2)=NC4=CC([N+]([O-])=O)=CC=C41'
}
return smiles
@staticmethod
def get_smarts():
smarts = {
}
return smarts |
|
Make sure to do things correctly when making class objects. We use camel casing for the class name and make sure to tab things. Also do color highlighting. Can you submit a PR or link one to this. |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Please add emerging benzimidazole opioids, @thedevp keep you in the loop:
https://deadiversion.usdoj.gov/drug_chem_info/benzimidazole-opioids.pdf
The text was updated successfully, but these errors were encountered: