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SS-180: Add Benzimadazole-Opoids #311

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Sulstice opened this issue Jun 10, 2024 · 3 comments · May be fixed by #324
Open

SS-180: Add Benzimadazole-Opoids #311

Sulstice opened this issue Jun 10, 2024 · 3 comments · May be fixed by #324

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@Sulstice
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Sulstice commented Jun 10, 2024

Please add emerging benzimidazole opioids, @thedevp keep you in the loop:

https://deadiversion.usdoj.gov/drug_chem_info/benzimidazole-opioids.pdf

Screenshot 2024-06-10 at 8 04 28 AM
@ANUGAMAGE
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Hi @Sulstice I will go through this

@ANUGAMAGE
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ANUGAMAGE commented Sep 9, 2024

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

@Sulstice
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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.

@Sulstice Sulstice linked a pull request Sep 13, 2024 that will close this issue
@Lyq322 Lyq322 linked a pull request Sep 22, 2024 that will close this issue
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