diff --git a/global_chem/README.md b/global_chem/README.md index 719e22ae..acfa357c 100644 --- a/global_chem/README.md +++ b/global_chem/README.md @@ -178,6 +178,7 @@ Please follow the node contribution guidelines if you would like to elect your o 'thai_ginger_phenolics': ThaiGingerPhenolics, # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif 'thai_ginger_polysaccharides': ThaiGingerPolysaccharides, # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif 'thai_ginger_terpenoids': ThaiGingerTerpenoids # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif +'psychoactive_chemicals': BenzimidazoleOpioids, # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif ``` | Chemical List | # of Entries | References | @@ -243,7 +244,7 @@ Please follow the node contribution guidelines if you would like to elect your o | Thai Ginger Phenolics | 14 | Wang, Si-Yu, et al. “Kaempferia Galanga L.: Progresses in Phytochemistry, Pharmacology, Toxicology and Ethnomedicinal Uses.” Frontiers in Pharmacology, vol. 12, 2021. | | Thai Ginger Polysaccharides | 9 | Wang, Si-Yu, et al. “Kaempferia Galanga L.: Progresses in Phytochemistry, Pharmacology, Toxicology and Ethnomedicinal Uses.” Frontiers in Pharmacology, vol. 12, 2021. | | Thai Ginger Terpenoids | 26 | Wang, Si-Yu, et al. “Kaempferia Galanga L.: Progresses in Phytochemistry, Pharmacology, Toxicology and Ethnomedicinal Uses.” Frontiers in Pharmacology, vol. 12, 2021. | - +| Benzimidazole Opioids | 1 | https://www.deadiversion.usdoj.gov/drug_chem_info/benzimidazole-opioids.pdf | GlobalChemExtensions diff --git a/global_chem/global_chem/__init__.py b/global_chem/global_chem/__init__.py index 60713adb..96e967a6 100644 --- a/global_chem/global_chem/__init__.py +++ b/global_chem/global_chem/__init__.py @@ -146,6 +146,10 @@ from global_chem.miscellaneous.amino_acids import AminoAcids from global_chem.miscellaneous.regex_patterns import CommonRegexPatterns +# Psychoactive_Chemicals +from global_chem.psychoactive_chemicals import BenzimidazoleOpioids + + from global_chem.global_chem import GlobalChem __all__ = ['GlobalChem'] diff --git a/global_chem/global_chem/global_chem.py b/global_chem/global_chem/global_chem.py index f15c13f9..f6e58d11 100644 --- a/global_chem/global_chem/global_chem.py +++ b/global_chem/global_chem/global_chem.py @@ -490,8 +490,9 @@ class GlobalChem(object): 'mango_phenolic_acids': MangoPhenolicAcids, # Damilola Bodun & Sevien Schulhofff 'mango_fatty_acids': MangoFattyAcids, # Damilola Bodun & Sevien Schulhofff 'mango_vitamins': MangoVitamins, # Damilola Bodun & Sevien Schulhofff - 'mango_flavonoids': MangoFlavonoids, # Damilola Bodun & Sevien Schulhofff + 'mango_flavonoids': MangoFlavonoids # Damilola Bodun & Sevien Schulhofff 'insect_sex_pheromones': InsectSexPheromones, # Yuqing Liu & Suliman Sharif + 'psychoactive_chemicals': BenzimidazoleOpioids, # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif } __INCOMPLETE_NODES = { diff --git a/global_chem/global_chem/psychoactive_chemicals/__init__.py b/global_chem/global_chem/psychoactive_chemicals/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/__init__.py b/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py b/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py new file mode 100644 index 00000000..a0519e27 --- /dev/null +++ b/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py @@ -0,0 +1,89 @@ +#!/usr/bin/env python3 +# +# GlobalChem - Benzimidazole Opioids +# Reference: https://en.wikipedia.org/wiki/List_of_benzimidazole_opioids +# ------------------------------------------ + +class BenzimidazoleOpioids(object): + + def __init__(self): + + self.name = 'benzimidazole_opioids' + + @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(CCN1C(CC2=CC=C(C=C2)OCC)=NC3=CC=CC=C31)CC', + '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(CCN1C(CC2=CC=CC=C2)=NC3=CC([N+]([O-])=O)=CC=C31)CC', + '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' : 'CN(C)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 morpholine analogue' : '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(SC2=CC=C(OCC)C=C2)=NC3=CC=CC=C31', + 'Etodesnitazene phenylthio' : 'CCOC1=CC=C(SC2=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