From 3a41693f6ad8524067f7c8de1fecba17ea589053 Mon Sep 17 00:00:00 2001 From: Anuththara Gamage Date: Wed, 11 Sep 2024 12:59:01 +0530 Subject: [PATCH 01/13] benzimidazole_opioids(nitazenes) was added to the knowledge graph --- .../psychoactive_chemicals/__init__.py | 0 .../benzimidazole_opioids/__init__.py | 0 .../benzimidazole_opioids.py | 89 +++++++++++++++++++ 3 files changed, 89 insertions(+) create mode 100644 global_chem/global_chem/psychoactive_chemicals/__init__.py create mode 100644 global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/__init__.py create mode 100644 global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py 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..4de4e36f --- /dev/null +++ b/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py @@ -0,0 +1,89 @@ +#!/usr/bin/env python3 +# +# GlobalChem - Allergen Inactive Ingredients +# Reference: https://en.wikipedia.org/wiki/List_of_benzimidazole_opioids +# ------------------------------------------ + +class benzimidazole_opioids(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(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 \ No newline at end of file From 0093e7f1c5a445bee47a6542b6c699ea79610246 Mon Sep 17 00:00:00 2001 From: Anuththara Gamage Date: Wed, 11 Sep 2024 13:06:21 +0530 Subject: [PATCH 02/13] modified --- .../benzimidazole_opioids/benzimidazole_opioids.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 index 4de4e36f..88f5767c 100644 --- a/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py +++ b/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 # -# GlobalChem - Allergen Inactive Ingredients +# GlobalChem - benzimidazole_opioids # Reference: https://en.wikipedia.org/wiki/List_of_benzimidazole_opioids # ------------------------------------------ From ea844f9ba4d5aff49b6dd6f3972732fe452343b2 Mon Sep 17 00:00:00 2001 From: "Anuththara Gamage(Anu)" <90089876+ANUGAMAGE@users.noreply.github.com> Date: Tue, 1 Oct 2024 15:08:47 +0530 Subject: [PATCH 03/13] double checked and errors were fixed Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com> --- .../benzimidazole_opioids/benzimidazole_opioids.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) 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 index 88f5767c..78024c3f 100644 --- a/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py +++ b/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py @@ -17,12 +17,12 @@ def get_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', + '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(CC)CCN1C(CC2=CC=CC=C2)=NC3=CC([N+]([O-])=O)=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', @@ -86,4 +86,4 @@ def get_smarts(): smarts = { } - return smarts \ No newline at end of file + return smarts From 6979e43588a23645c78dc40866827fdf19d6f3ed Mon Sep 17 00:00:00 2001 From: "Anuththara Gamage(Anu)" <90089876+ANUGAMAGE@users.noreply.github.com> Date: Tue, 1 Oct 2024 18:31:48 +0530 Subject: [PATCH 04/13] __init__.py updated Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com> --- global_chem/global_chem/__init__.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/global_chem/global_chem/__init__.py b/global_chem/global_chem/__init__.py index f33611d7..70199f04 100644 --- a/global_chem/global_chem/__init__.py +++ b/global_chem/global_chem/__init__.py @@ -145,6 +145,10 @@ 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'] From 3f2f077c71c8f3c1c6c8b0f2c1773dcc83db7eb2 Mon Sep 17 00:00:00 2001 From: "Anuththara Gamage(Anu)" <90089876+ANUGAMAGE@users.noreply.github.com> Date: Tue, 1 Oct 2024 18:36:14 +0530 Subject: [PATCH 05/13] global_chem.py Updated Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com> --- global_chem/global_chem/global_chem.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/global_chem/global_chem/global_chem.py b/global_chem/global_chem/global_chem.py index e7587cf7..6f552d59 100644 --- a/global_chem/global_chem/global_chem.py +++ b/global_chem/global_chem/global_chem.py @@ -489,7 +489,8 @@ 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 + 'psychoactive_chemicals': BenzimidazoleOpioids, # Anu Gamage & Suliman Sharif } __INCOMPLETE_NODES = { From 1ca2088c5b2a3b25d7491f33970540f0abb81123 Mon Sep 17 00:00:00 2001 From: "Anuththara Gamage(Anu)" <90089876+ANUGAMAGE@users.noreply.github.com> Date: Tue, 1 Oct 2024 18:44:52 +0530 Subject: [PATCH 06/13] README.md updated Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com> --- global_chem/README.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) 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 From 98ec8390fbf7fb4ca3bac9234170e8243726ddd7 Mon Sep 17 00:00:00 2001 From: "Anuththara Gamage(Anu)" <90089876+ANUGAMAGE@users.noreply.github.com> Date: Tue, 1 Oct 2024 18:46:19 +0530 Subject: [PATCH 07/13] global_chem.py latest update Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com> --- global_chem/global_chem/global_chem.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/global_chem/global_chem/global_chem.py b/global_chem/global_chem/global_chem.py index 6f552d59..17e731e6 100644 --- a/global_chem/global_chem/global_chem.py +++ b/global_chem/global_chem/global_chem.py @@ -490,7 +490,7 @@ class GlobalChem(object): 'mango_fatty_acids': MangoFattyAcids, # Damilola Bodun & Sevien Schulhofff 'mango_vitamins': MangoVitamins, # Damilola Bodun & Sevien Schulhofff 'mango_flavonoids': MangoFlavonoids # Damilola Bodun & Sevien Schulhofff - 'psychoactive_chemicals': BenzimidazoleOpioids, # Anu Gamage & Suliman Sharif + 'psychoactive_chemicals': BenzimidazoleOpioids, # Katukoliya Gamage Anuththara Samadhi & Suliman Sharif } __INCOMPLETE_NODES = { From 5f076b2fcbd4e1f64a95be5fc6fdce41b93bbaa6 Mon Sep 17 00:00:00 2001 From: "Anuththara Gamage(Anu)" <90089876+ANUGAMAGE@users.noreply.github.com> Date: Fri, 8 Nov 2024 13:16:40 +0530 Subject: [PATCH 08/13] Update global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py Co-authored-by: Yuqing Liu <47932418+Lyq322@users.noreply.github.com> Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com> --- .../benzimidazole_opioids/benzimidazole_opioids.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 index 78024c3f..d8be36f3 100644 --- a/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py +++ b/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 # -# GlobalChem - benzimidazole_opioids +# GlobalChem - Benzimidazole Opioids # Reference: https://en.wikipedia.org/wiki/List_of_benzimidazole_opioids # ------------------------------------------ From 829a2da7485efcff98368696b5a32db0e1c81fb4 Mon Sep 17 00:00:00 2001 From: "Anuththara Gamage(Anu)" <90089876+ANUGAMAGE@users.noreply.github.com> Date: Fri, 8 Nov 2024 13:16:56 +0530 Subject: [PATCH 09/13] Update global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py Co-authored-by: Yuqing Liu <47932418+Lyq322@users.noreply.github.com> Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com> --- .../benzimidazole_opioids/benzimidazole_opioids.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 index d8be36f3..85ad7d9b 100644 --- a/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py +++ b/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py @@ -72,7 +72,7 @@ def get_smiles(): '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', + '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' From 07614d9400f1ecf770bc5a07177e9184068cb756 Mon Sep 17 00:00:00 2001 From: "Anuththara Gamage(Anu)" <90089876+ANUGAMAGE@users.noreply.github.com> Date: Fri, 8 Nov 2024 13:17:07 +0530 Subject: [PATCH 10/13] Update global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py Co-authored-by: Yuqing Liu <47932418+Lyq322@users.noreply.github.com> Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com> --- .../benzimidazole_opioids/benzimidazole_opioids.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 index 85ad7d9b..5123692a 100644 --- a/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py +++ b/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py @@ -4,7 +4,7 @@ # Reference: https://en.wikipedia.org/wiki/List_of_benzimidazole_opioids # ------------------------------------------ -class benzimidazole_opioids(object): +class BenzimidazoleOpioids(object): def __init__(self): From e13753c0fc3868fdf02ac7ffc284e7e24feca944 Mon Sep 17 00:00:00 2001 From: "Anuththara Gamage(Anu)" <90089876+ANUGAMAGE@users.noreply.github.com> Date: Fri, 8 Nov 2024 13:17:18 +0530 Subject: [PATCH 11/13] Update global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py Co-authored-by: Yuqing Liu <47932418+Lyq322@users.noreply.github.com> Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com> --- .../benzimidazole_opioids/benzimidazole_opioids.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 index 5123692a..975537f8 100644 --- a/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py +++ b/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py @@ -71,7 +71,7 @@ def get_smiles(): '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 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' From 53f5238ae9980dea35289680ed1f110a50c73aeb Mon Sep 17 00:00:00 2001 From: "Anuththara Gamage(Anu)" <90089876+ANUGAMAGE@users.noreply.github.com> Date: Fri, 8 Nov 2024 13:17:31 +0530 Subject: [PATCH 12/13] Update global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py Co-authored-by: Yuqing Liu <47932418+Lyq322@users.noreply.github.com> Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com> --- .../benzimidazole_opioids/benzimidazole_opioids.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 index 975537f8..613934f1 100644 --- a/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py +++ b/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py @@ -44,7 +44,7 @@ def get_smiles(): '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 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', From b0430d9ada7727673f63415be13e1a61d3ed2985 Mon Sep 17 00:00:00 2001 From: "Anuththara Gamage(Anu)" <90089876+ANUGAMAGE@users.noreply.github.com> Date: Fri, 8 Nov 2024 13:17:41 +0530 Subject: [PATCH 13/13] Update global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py Co-authored-by: Yuqing Liu <47932418+Lyq322@users.noreply.github.com> Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com> --- .../benzimidazole_opioids/benzimidazole_opioids.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 index 613934f1..a0519e27 100644 --- a/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py +++ b/global_chem/global_chem/psychoactive_chemicals/benzimidazole_opioids/benzimidazole_opioids.py @@ -41,7 +41,7 @@ def get_smiles(): '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', + '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',