diff --git "a/Untitled1.ipynb" "b/Untitled1.ipynb" new file mode 100644--- /dev/null +++ "b/Untitled1.ipynb" @@ -0,0 +1,8220 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "id": "25b50ec2-cb77-4462-8fce-1a96042f4ada", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "----------------------------------------------------------------------------\n", + "Welcome to ChemScript/Python (23.0.1.10 February 6, 2024)\n", + "Copyright (c) 2005-2024 Revvity Signals Software, Inc. All rights reserved.\n", + "----------------------------------------------------------------------------\n", + "For help: use the \"help()\" command. For example, type: \"help(StructureData)\".\n", + "\n", + "{'CC(C)(C)c1ccccc1': 'tert-butylbenzene', 'C1=CCCC=CCC1': '1,5-cyclooctadiene', 'CC1(C)OCC(CO)O1': '(2,2-dimethyl-1,3-dioxolan-4-yl)methanol', 'CC=CC=CC': 'trans,trans-2,4-hexadiene', 'ClCc1ccccc1': 'benzyl chloride', 'ClCC1CO1': '1-chloro-2,3-epoxypropane', 'ClC(Cl)c1ccccc1': '(dichloromethyl)benzene', 'ClC=CCl': 'trans-1,2-dichloroethene', 'C=CC=CC': '1-trans-3-pentadiene', 'CC=CC#N': '(e)-2-butenenitrile', 'ClC(Cl)(Cl)c1ccccc1': '(trichloromethyl)benzene', 'FC(F)(F)Oc1ccccc1': 'trifluoromethylphenyl ether', 'CCC=CCC': 'cis-3-hexene', 'c1ccc(CCc2ccccc2)cc1': '1,2-diphenylethane', 'CCOCCOCCOCC': 'diethyleneglycol diethyl ether', 'OC(C(F)(F)F)C(F)(F)F': '1,1,1,3,3,3-hexafluoropropan-2-ol', 'FC(F)(F)C(Cl)(Cl)Cl': '1,1,1-trichlorotrifluoroethane', 'CC(Cl)(Cl)Cl': '1,1,1-trichloroethane', 'BrC(Br)C(Br)Br': '1,1,2,2-tetrabromoethane', 'ClC(Cl)C(Cl)Cl': '1,1,2,2-tetrachloroethane', 'FC(F)(Cl)C(F)(Cl)Cl': '1,1,2-trichloro-1,2,2-trifluoroethane', 'ClCC(Cl)Cl': '1,1,2-trichloroethane', 'CN(C)C(=O)N(C)C': 'tmu', 'CC(Cl)Cl': '1,1-dichloroethane', 'C=C(Cl)Cl': '1,1-dichloroethylene', 'CCOC(C)OCC': 'diethyl acetal', 'CCOCOCC': 'diethoxymethane', 'Fc1c(F)c(F)c(C(F)(F)F)c(F)c1F': 'perfluorotoluene', 'Clc1ccc(Cl)c(Cl)c1Cl': '1,2,3,4-tetrachlorobenzene', 'Cc1ccc(C)c(C)c1C': '1,2,3,4-tetramethylbenzene', 'OCC(O)CO': 'glycerol', 'BrCC(Br)CBr': '1,2,3-tribromopropane', 'ClCC(Cl)CCl': '1,2,3-trichloropropane', 'COCC(COC)OC': '1,2,3-trimethoxy propane', 'Clc1ccc(Cl)c(Cl)c1': '1,2,4-trichlorobenzene', 'CC(=O)OCC(C)OC(C)=O': 'propylene glycol diacetate', 'NCCN': '1,2-diaminoethane', 'BrCCBr': '1,2-dibromoethane', 'Clc1ccccc1Cl': '1,2-dichlorobenzene', 'ClCCCl': '1,2-dichloroethane', 'CC(Cl)CCl': '1,2-dichloropropane', 'Fc1ccccc1F': 'o-difluorobenzene', 'COc1ccccc1OC': '1,2-dimethoxybenzene', 'COCCOC': '1,2-dimethoxyethane', 'COCC(C)OC': '1,2-dimethoxypropane', 'Cc1ccccc1C': 'o-xylene', 'OCCO': 'glycol', 'CC(O)CO': 'propyleneglycol', 'O=S1OCCO1': '1,3,2-dioxathiolane-2-oxide', 'CC12CCC(CC1)C(C)(C)O2': '1,8-cineole', 'Cc1cc(C)cc(C)c1': '1,3,5-trimethylbenzene', 'C1=CCCC=C1': '1,3-cyclohexadiene', 'Brc1cccc(Br)c1': '1,3-dibromobenzene', 'Clc1cccc(Cl)c1': '1,3-dichlorobenzene', 'ClCCCCl': '1,3-dichloropropane', 'Fc1cccc(F)c1': 'm-difluorobenzene', 'Cc1cccc(C)c1': 'm-xylene', 'CN1CCN(C)C1=O': '1,3-dimethylimidazolidin-2-one', 'CN1CCCN(C)C1=O': 'dmpu', 'O=C1OCCO1': '1,3-dioxolan-2-one', 'C1COCO1': '1,3-dioxolane', 'C1CSCS1': '1,3-dithiolane', 'OCCCO': '1,3-propanediol', 'OCCCCO': '1,4-butanediol', 'C1=CCC=CC1': '1,4-cyclohexadiene', 'Brc1ccc(Br)cc1': '1,4-dibromobenzene', 'BrCCCCBr': '1,4-dibromobutane', 'Clc1ccc(Cl)cc1': '1,4-dichlorobenzene', 'ClCCCCCl': '1,4-dichlorobutane', 'Fc1ccc(F)cc1': 'p-difluorobenzene', 'Cc1ccc(C)cc1': 'xylol', 'C1COCCO1': 'dioxane', 'ClCCCCCCl': '1,5-dichloropentane', 'C1CCC2=NCCCN2CC1': 'dbu', 'CCCOCC(C)OCC(C)O': 'dpnp glycol ether', 'ClCCBr': '1-bromo-2-chloroethane', 'CC(C)CBr': 'isobutylbromide', 'CC(C)CCBr': '1-bromo-3-methylbutane', 'CCCCBr': '1-bromobutane', 'CCCCCCCCCCCCBr': '1-bromododecane', 'CCCCCCCBr': '1-bromoheptane', 'CCCCCCBr': '1-bromohexane', 'Brc1cccc2ccccc12': '1-bromonaphthalene', 'CCCCCCCCBr': '1-bromooctane', 'CCCCCBr': '1-bromopentane', 'CCCBr': '1-bromopropane', 'CCCCO': 'butanol', 'CCCCN': 'butylamine', 'CC(C)CCl': '1-chloro-2-methylpropane', 'Cc1ccccc1Cl': '1-chloro-2-methylbenzene', 'CC(C)CCCl': 'isoamylchloride', 'Cc1ccc(Cl)cc1': '4-chlorotoluene', 'CCCCCl': '1-chlorobutane', 'CCCCCCCl': '1-chlorohexane', 'Clc1cccc2ccccc12': '1-chloronaphthalene', 'CCCCCCCCCl': '1-chlorooctane', 'CCCCCCl': '1-chloropentane', 'CCCCl': '1-chloropropane', 'COc1ccccc1N': '2-methoxyaniline', 'CCCCCCCCCCO': 'decanol', 'CCCCCCCCCCCCO': 'dodecanol', 'CCc1ccc(C)cc1': '1-ethyl-4-methylbenzene', 'CCN1CCCC1=O': 'nep', 'CCCCCCCO': 'heptanol', 'CCCCCCS': '1-hexanethiol', 'CCCCCCO': 'hexanol', 'C=CCCCC': '1-hexene', 'CCCCCCI': '1-iodohexane', 'CCCCI': '1-iodobutane', 'CCCCCI': '1-iodopentane', 'CCCI': '1-iodopropane', 'COc1ccccc1C': '1-methoxy-2-methylbenzene', 'COc1ccccc1[N+](=O)[O-]': '2-nitroanisole', 'COCC(C)O': 'propylene glycol methyl ether', 'COCC(C)OC(C)=O': 'pma glycol ether', 'COc1cccc(C)c1': '3-methylanisole', 'COc1ccc(C)cc1': '4-methylanisole', 'C=C(C)C1CC=C(C)CC1': 'p-limonene', 'CN1CCCCCC1=O': 'n-methylcaprolactam', 'Cc1cccc2ccccc12': '1-methylnaphthalene', 'CCC[N+](=O)[O-]': '1-nitropropane', 'CCCCCCCCCO': 'nonanol', 'CCCCCCCCN': 'octylamine', 'CCCCCCCCO': 'octanol', 'C=CCCCCCC': 'octene', 'CCCCCS': '1-pentanethiol', 'CCCCCO': 'pentan-1-ol', 'C=CCCC': 'pentene', 'CCC(=O)c1ccccc1': 'propiophenone', 'CCCOCC(C)O': 'pnp glycol ether', 'CCCCCCCCCCCO': 'undecanol', 'O=C(O)C(F)(F)F': 'trifluoroaceticacid', 'O=C(OC(=O)C(F)(F)F)C(F)(F)F': 'tfaa', 'OCC(F)(F)F': '2,2,2-trifluoroethanol', 'CC(C)C(C)(C)C': '2,2,3-trimethylbutane', 'CC(C)C(=O)OCC(C)(C)C(O)C(C)C': '2,2,4-trimethyl-1,3-pentanediol 1-isobutyrate', 'CC(C)CC(C)(C)C': '2,2,4-trimethylpentane', 'CC(C)(Cl)Cl': '2,2-dichloropropane', 'COC(C)(C)OC': '2,2-dimethoxypropane', 'CC1(C)OCCO1': '2,2-dimethyl-1,3-dioxolane', 'CCC(C)(C)C': '2,2-dimethylbutane', 'CCCC(C)(C)C': '2,2-dimethylpentane', 'CC(C)(C)C': 'neopentane', 'Cc1c(F)c(F)c(F)c(F)c1F': 'n-methylpentafluorobenzene', 'C=C(C)C(=C)C': '2,3-dimethyl-1,3-butadiene', 'CCC(C)C(C)C': '2,3-dimethylpentane', 'CC(C)(C)CC(C)(C)S': 'tert-octyl mercaptan', 'Cc1cc(C)nc(C)c1': '2,4,6-trimethylpyridine', 'CC1OC(C)OC(C)O1': 'paraldehyde', 'CC(C)C(=O)C(C)C': '2,4-dimethyl-3-pentanone', 'CC(C)SC(C)C': 'diisopropyl sulfide', 'Cc1ccc(N)c(C)c1': '2,4-dimethylaniline', 'CC(C)CC(C)C': '2,4-dimethylpentane', 'Cc1ccnc(C)c1': '2,4-dimethylpyridine', 'CC(=O)CC(C)=O': 'acetylacetone', 'CC(C)CC(=O)CC(C)C': '2,6-dimethyl-4-heptanone', 'Cc1cccc(C)n1': '2,6-dimethylpyridine', 'NCCNCCO': '2-(2-aminoethylamino)ethanol', 'CCCCOCCOCCOC(C)=O': 'butyl carbitol acetate', 'CCOCCOCCO': 'carbitol', 'CCCCOCCOCCO': 'butyl carbitol', 'CCCCCCOCCOCCO': 'hexyl carbitol', 'COCCOCCO': 'methyl carbitol', 'CC(C)(C)N': '2-methyl-2-propanamine', 'NCCO': 'ethanolamine', 'CCC(C)Br': '2-bromobutane', 'CC(C)Br': '2-bromopropane', 'CCC(C)O': 'butan-2-ol', 'CCC(C)=O': 'butanone', 'CCCCOCCO': 'ethylene glycol monobutyl ether', 'CC(C)(C)Cl': '2-chloro-2-methylpropane', 'Nc1ccccc1Cl': '2-chloroaniline', 'CCC(C)Cl': '2-chlorobutane', 'N#Cc1ccccn1': '2-cyanopyridine', 'CCOCCO': '2-ethoxyethanol', 'CCOCCOC(C)=O': '2-ethoxyethyl acetate', 'CCCCC(CC)CO': '2-ethylhexanol', 'CCCCC(CC)COC(C)=O': '2-ethylhexylacetate', 'CCCCCC(C)=O': '2-heptanone', 'CCCCC(C)=O': 'methylbutylketone', 'COC(=O)c1ccccc1O': 'methyl 2-hydroxybenzoate', 'CCOC(=O)C(C)O': 'ethyl lactate', 'CC(C)I': '2-iodopropane', 'COC(C)(C)C': 'tert-butylmethylether', 'COCCO': '2-methoxyethanol', 'CCC(C)CO': '2-methyl butanol', 'C=C(C)CC': '2-methyl-1-butene', 'CCCCCC(C)CO': '2-methyl-1-heptanol', 'CC(C)CN': '2-methylpropylamine', 'CC(C)CO': 'isobutanol', 'CCC(C)(C)O': 'tert-amyl alcohol', 'CC(C)(C)S': 'tert-butylthiol', 'CC(C)(C)O': 'tert-butanol', 'CCCCC(O)C(C)C': '2-methyl-3-heptanol', 'Cc1ccccc1N': '2-methylaniline', 'Cc1ccccc1C#N': '2-methylbenzonitrile', 'CC1CCCCC1=O': '2-methylcyclohexanone', 'CCCCC(C)C': '2-methylhexane', 'CCCC(C)C': '2-methylpentane', 'CC(C)C(=O)O': 'isobutyricacid', 'CC(=O)OCC(C)C': 'iso-butyl acetate', 'CC(C)COC=O': 'isobutylformate', 'CC(C)Cc1ccccc1': 'isobutylbenzene', 'Cc1ccccn1': '2-picoline', 'CC1CCCO1': '2-methyltetrahydrofuran', 'CC(C)[N+](=O)[O-]': '2-nitropropane', 'Cc1ccccc1[N+](=O)[O-]': '2-nitrotoluene', 'CCCCCCC(C)O': '2-octanol', 'CCCCCCC(C)=O': '2-octanone', 'CCCC(C)=O': 'pentan-2-one', 'OCCOc1ccccc1': 'eph glycol ether', 'N#CCc1ccccc1': 'phenylacetonitrile', 'OCCc1ccccc1': '2-phenylethanol', 'CC(C)O': 'propan-2-ol', 'CC(C)=O': 'acetone', 'C=CCN': '2-propen-1-amine', 'C=CCO': '2-propen-1-ol', 'C=CC#N': '2-propenenitrile', 'CCCOCCO': 'propyl cellosolve', 'CCCCCCCCCC(C)=O': '2-undecanone', 'CC(=O)C(C)(C)C': '3,3-dimethyl-2-butanone', 'CCC(C)(C)CC': '3,3-dimethylpentane', 'Cc1ccncc1C': '3,4-dimethylpyridine', 'CC1=CC(=O)CC(C)(C)C1': 'isophorone', 'CCCCOCCOCCOCCO': 'butoxytriglycol', 'Nc1cccc(Br)c1': '3-bromoaniline', 'CCC(Br)CC': '3-bromopentane', 'C=CCBr': '3-bromopropene', 'Brc1cccnc1': '3-bromopyridine', 'CCCCOCC(C)O': 'pnb glycol ether', 'Nc1cccc(Cl)c1': '3-chlorobenzeneamine', 'C=CCCl': '3-chloropropene', 'Cc1cccc(Cl)c1': '3-chlorotoluene', 'CCC(CC)CC': '3-ethylpentane', 'CCCCC(O)CC': '3-heptanol', 'CCCCC(=O)CC': '3-heptanone', 'Cc1cccc(O)c1': '3-methylphenol', 'C=CCN=C=S': 'dmtt(dazomet)', 'CC(C)CCO': 'isopentanol', 'CC(=O)C(C)C': '3-methyl-2-butanone', 'CCCC(C)CC': '3-methylhexane', 'Cc1cccc(N)c1': '3-methylaniline', 'CC(C)CC(=O)O': 'isovalericacid', 'CC(=O)OCCC(C)C': 'isopentyl acetate', 'Cc1cccnc1': '3-picoline', 'CCCCCC(O)CC': '3-octanol', 'CCC(=O)CC': 'pentan-3-one', 'Cc1ccc(N(C)C)cc1': 'n,n,4-trimethylaniline', 'CCc1ccncc1': '4-ethylpyridine', 'Cc1ccc(F)cc1': '4-fluorotoluene', 'CCCC(O)CCC': '4-heptanol', 'CCCC(=O)CCC': '4-heptanone', 'CC(=O)CC(C)(C)O': '4-hydroxy-4-methylpentan-2-one', 'COc1ccc(N)cc1': 'p-anisidine', 'CC1COC(=O)O1': 'propylenecarbonate', 'C=CC=C(C)C': '4-methyl-1,3-pentadiene', 'CC(=O)CC(C)C': '4-methyl-2-pentanone', 'CCCC(C)C(O)CC': '4-methyl-3-heptanol', 'CC(=O)C=C(C)C': '4-methyl-3-penten-2-one', 'Cc1ccc(N)cc1': '4-methylaniline', 'CC1CCC(CO)CC1': 'mchm', 'CC(C)CCC#N': '4-methylpentanitrile', 'Cc1ccncc1': '4-methylpyridine', 'COc1ccc([N+](=O)[O-])cc1': 'p-nitroanisole', 'CCCCC(O)CCC': 'octan-4-ol', 'CC1CCC(=O)O1': 'gvl', 'CCCCC(=O)CCCC': '5-nonanone', 'CC(=O)[O-].[Rh+2]': '[CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Rh+3]]', 'CCCC[N+](CCCC)(CCCC)CCCC.[Br-]': 'CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[Br-].[Br-].[Br-]', 'Cl[Pd]Cl': '[Cl[Pd+2](Cl)(Cl)Cl.[Na+].[Na+]]', 'O=[Cr](=O)=O': 'CrO3', 'CCCCCC.CCOC(C)=O': 'hexanes ethyl acetate', 'O': 'water', 'CCCCCC': 'n-hexane', 'C=C[Si](C)(C)O[Si](C)(C)C=C.[Pt]': \"Karstedt's catalyst\", 'O=C(n1ccnc1)n1ccnc1': \"N,N'-carbonyldiimidazole\", 'CN(C)c1ccncc1': 'N,N-dimethylaminopyridine', 'c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1': 'tetrakistriphenylphosphine palladium(0)', 'OCCN(CCO)CCO': 'triethanolamine', 'CC(C)(C)[PH]([Pd][PH](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C': '[CC(C)(C)[P]([Pd][P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C]', 'CCO[Ti](OCC)(OCC)OCC': '[CC[O-].CC[O-].CC[O-].CC[O-].[Ti+4]]', 'Cl[Ni]1(Cl)[P](c2ccccc2)(c2ccccc2)CCC[P]1(c1ccccc1)c1ccccc1': '[Cl[Ni]Cl.c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1]', 'Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1': '[Cl[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1]', 'O=C([O-])[O-].[Ag+]': '[O=C([O-])[O-].[Ag+2]]', 'O=S(=O)([O-])[O-].[Ag+]': '[O=S(=O)([O-])[O-].[Ag+2]]', 'O=[Ag]': '[O=[Ag-]]', 'O=[Cu]': '[O=[Cu-]]', 'C[Pd]': '[Pd on-carbon]', 'O=[O-].[Ti]': '[Ti-superoxide]', '[Pd]c1ccc(P(c2ccccc2)c2ccccc2)cc1': '[[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1]', 'O=[SH](O[Sn])(O[Sn])O[Sn]': '[sulfated tin oxide]', 'O=[Al]O[Al]=O.O=[Si]=O': 'zeolite', 'c1cc2c3c(cccc3c1)CC2': 'acenaphthene', 'CC=NO': 'acetaldoxime', 'CC(=O)O': 'aceticacid', 'CC(=O)OC(C)=O': 'aceticanhydride', 'CC(=O)OC1CCCCC1': 'cyclohexyl acetate', 'CC(=O)OCc1ccccc1': 'benzyl acetate', 'CC#N': 'acetonitrile', 'CC(=O)c1ccccc1': 'acetophenone', 'CC(=O)Cl': 'acetylchloride', 'Nc1ccccc1': 'aniline', 'COc1ccccc1': 'methoxybenzene', 'c1ccc2cc3ccccc3cc2c1': 'anthracene', 'O=Cc1ccccc1': 'benzaldehyde', 'c1ccccc1': 'benzene', 'N#Cc1ccccc1': 'benzonitrile', 'FC(F)(F)c1ccccc1': 'trifluoromethylbenzene', 'O=C(Cl)c1ccccc1': 'benzoylchloride', 'OCc1ccccc1': 'benzylalcohol', 'O=C(OCc1ccccc1)c1ccccc1': 'benzyl benzoate', 'NCc1ccccc1': 'benzylamine', 'c1ccc(-c2ccccc2)cc1': 'biphenyl', 'ClCCOCCCl': 'bis(2-chloroethyl)ether', 'COCCOCCOC': 'diglyme', 'Brc1ccccc1': 'bromobenzene', 'BrC1CCCCC1': 'bromocyclohexane', 'CCBr': 'bromoethane', 'ClC(Cl)(Cl)Br': 'bromotrichloromethane', 'CCCC=O': 'butanal', 'CCCC': 'butane', 'CCCC#N': 'butyronitrile', 'CCCCS': 'butanethiol', 'CCCC(=O)O': 'butyricacid', 'CCCCOc1ccccc1': 'butylphenylether', 'CCCCOC(C)=O': 'n-butylacetate', 'CCCCOCCOC(C)=O': 'butyl cellosolve acetate', 'CCCCOCCCC': 'dibutyl ether', 'CCCCOC=O': 'butyl formate', 'CCCCc1ccccc1': 'butylbenzene', 'CCC1COC(=O)O1': 'butylene carbonate', 'O=C1CCCO1': 'oxolan-2-one', 'S=C=S': 'cs2', 'C=C(C)C1CC=C(C)C(=O)C1': 'd-carvone', 'ClC(Cl)(Cl)Cl': 'tetrachloromethane', 'FC(Cl)(Cl)Cl': 'trichlorofluoromethane', 'BrCBr': 'dibromomethane', 'ClCCl': 'dichloromethane', 'CI': 'iodomethane', 'BrC(Br)Br': 'tribromomethane', 'ClC(Cl)Cl': 'trichloromethane', 'c1ccc2ncccc2c1': 'quinoline', 'Clc1ccccc1': 'chlorobenzene', 'ClC1CCCCC1': 'chlorocyclohexane', 'C1CCC2CCCCC2C1': 'trans-decalin', 'COC1CCCC1': 'cyclopentyl methyl ether', 'CC(C)c1ccccc1': 'isopropylbenzene', 'Cl[Cu]': 'cuprous chloride', '[Cu]I': 'cuprous iodide', 'CCOC(=O)CC#N': 'ethyl cyanoacetate', 'C1=CC=CCC=C1': 'cycloheptatriene', 'NC1CCCCC1': 'cyclohexylamine', 'C1CCCCC1': 'cyclohexane', 'O=C(O)C1CCCCC1': 'cyclohexanecarboxylicacid', 'OC1CCCCC1': 'cyclohexanol', 'O=C1CCCCC1': 'cyclohexanone', 'C1=CCCCC1': 'cyclohexene', 'C1CCCCCCC1': 'cyclooctane', 'C1=CC=CC=CC=C1': 'cyclooctatetraene', 'C1CCCC1': 'cyclopentane', 'O=C1CCCC1': 'cyclopentanone', 'O=C1CCC2COC1O2': 'dihydrolevoglucosenone', 'C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1': 'octamethylcyclotetrasiloxane', 'C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1': 'decamethylcyclopentasiloxane', 'C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C': 'md2m', 'CCCCCCCCCC': 'n-decane', 'CCCCOC(=O)CCCCCCCCC(=O)OCCCC': 'dibutyl decandioate', 'CCCCCCCCCC(=O)OC': 'methyl decanoate', 'CC(C)OC(C)C': 'diisopropylether', 'CCCCSCCCC': 'di-n-butylsulfide', 'CCCCCOCCCCC': 'dipentyl ether', 'CCCOCCC': 'dipropyl ether', 'c1ccc2c(c1)oc1ccccc12': 'dibenzofuran', 'c1ccc(COCc2ccccc2)cc1': 'dibenzylether', 'CCCCOC(=O)c1ccccc1C(=O)OCCCC': 'dibutylphthalate', 'CCCCOC(=O)CCC(=O)OCCCC': 'dibutyl succinate', 'CCCCNCCCC': 'dibutylamine', 'N#CCC#N': 'propanedinitrile', 'C1=CC2C3C=CC(C3)C2C1': 'tricyclo[5.2.1.02,6]deca-3,8-diene', 'OCCNCCO': 'diethanolamine', 'CCOC(=O)C=CC(=O)OCC': 'diethyl (2z)-2-butenedioate', 'CCOC(=O)CCC(=O)OCC': 'diethyl succinate', 'CCOC(=O)OCC': 'diethylcarbonate', 'CCSSCC': 'diethyldisulfide', 'CCOCC': 'diethylether', 'CCOC(=O)C(=O)OCC': 'diethyl oxalate', 'CCOC(=O)CC(=O)OCC': 'diethyl propanedioate', 'CCSCC': 'diethylsulfide', 'CCNCC': 'diethylamine', 'OCCOCCO': 'diethyleneglycol', 'ICI': 'diiodomethane', 'CC(C)NC(C)C': 'diisopropylamine', 'CCN(C(C)C)C(C)C': 'n-ethyl-n-isopropylpropan-2-amine', 'COCOC': 'dimethoxymethane', 'COC(C)OC': 'dimethyl acetal', 'COC(=O)CCCCC(=O)OC': 'dimethyl adipate', 'COC(=O)OC': 'dimethylcarbonate', 'CSSC': 'dimethyldisulfide', 'COC1COC2C(OC)COC12': 'dimethyl isosorbide', 'COC(=O)c1ccccc1C(=O)OC': 'dimethylphthalate', 'COC(=O)CC(=O)OC': 'dimethyl propanedioate', 'COS(=O)(=O)OC': 'dimethylsulfate', 'CSC': 'dimethylsulfide', 'COS(=O)OC': 'dimethyl sulfite', 'CS(C)=O': 'dimethylsulfoxide', 'CN(C)C#N': 'dimethylcyanamide', 'CN(C)C=O': 'n,n-dimethylformamide', 'c1ccc(Oc2ccccc2)cc1': 'diphenylether', 'c1ccc(Cc2ccccc2)cc1': 'diphenylmethane', 'CCCNCCC': 'dipropylamine', 'COCC(C)OCC(C)OC': 'dipropylene glycol dimethyl ether', 'COC(C)COC(C)CO': 'dpm glycol ether', 'COC(C)COC(C)COC(C)=O': 'dpma glycol ether', 'CCCCOC(C)COC(C)CO': 'dpnb glycol ether', 'CCCCCCCCCCCC': 'dodecane', 'CCCCCCCCCCCC(=O)OC': 'methyl dodecanoate', 'CCOC(C)(C)C': 'ethyl tert-butyl ether', 'CC(=O)OCCOC(C)=O': 'glycol diacetate', 'CCS': 'ethanethiol', 'CCO': 'ethanol', 'CCOc1ccccc1': 'ethoxybenzene', 'CCOCCC(=O)OCC': 'ethyl 3-ethoxypropionate', 'CCOC(=O)CC(C)=O': 'ethylacetoacetate', 'CCOC(C)=O': 'ethylacetate', 'CCOC(=O)c1ccccc1': 'ethylbenzoate', 'CCCC(=O)OCC': 'ethylbutyrate', 'CCOC(=O)CCl': 'ethylchloroacetate', 'CCOC=O': 'ethylformate', 'CCCCCC(=O)OCC': 'ethylhexanoate', 'CCN=C=S': 'ethylisothiocyanate', 'CCO[N+](=O)[O-]': 'ethylnitrate', 'CCOC(=O)CC': 'ethylpropionate', 'CCOC(=O)c1ccccc1O': 'ethyl-2-hydroxybenzoate', 'CCSC#N': 'ethylthiocyanate', 'CCc1ccccc1': 'ethylbenzene', 'CCC1CCCCC1': 'ethylcyclohexane', 'C1CO1': 'oxirane', 'C#Cc1ccccc1': 'ethynylbenzene', 'Fc1ccccc1': 'fluorobenzene', 'NC=O': 'formamide', 'O=CO': 'formicacid', 'CCCCCOC=O': 'pentyl formate', 'c1ccoc1': 'furan', 'O=Cc1ccco1': 'furfural', 'OCc1ccco1': 'furfuryl alcohol', 'CC(=O)OCC(COC(C)=O)OC(C)=O': 'triacetin', 'CCCCCCC=O': 'heptanal', 'CCCCCCC': 'n-heptane', 'CCCCCCCCCCCCCCCC': 'n-hexadecane', 'Fc1c(F)c(F)c(F)c(F)c1F': 'perfluorobenzene', 'C[Si](C)(C)O[Si](C)(C)C': 'm2', 'CN(C)P(=O)(N(C)C)N(C)C': 'hmpa', 'N#CCCCCC#N': 'hexanedinitrile', 'CCCCCC#N': 'hexanenitrile', 'CCCCCC(=O)O': 'n-hexanoicacid', 'CCCCCCOC(C)=O': 'n-hexylacetate', 'CCCCCCN': 'hexylamine', 'c1ccc2c(c1)CCC2': 'indane', 'Ic1ccccc1': 'iodobenzene', 'CCI': 'iodoethane', 'CC(=O)OC(C)C': 'isopropyl acetate', 'O=C=Nc1ccccc1': 'phenylisocyanate', 'CCC(C)C': 'methylbutane', 'C=CC(=C)C': 'isoprene', 'CC(C)N': 'isopropylamine', 'c1ccc2cnccc2c1': 'isoquinoline', None: 'solution', 'C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C': 'octamethyltrisiloxane', 'CO': 'methanol', 'C=CC(=O)OC': 'methylacrylate', 'COC(C)=O': 'methylacetate', 'COC(=O)c1ccccc1': 'methylbenzoate', 'CCCC(=O)OC': 'methylbutyrate', 'COC=O': 'methylformate', 'CCCCCC(=O)OC': 'methylhexanoate', 'CC(C)CC(C)O': 'methyl isobutyl carbinol', 'CCCCCCCC(=O)OC': 'methyloctanoate', 'CCCCCCCCC=CCCCCCCCC(=O)OC': 'methyl oleate', 'CCCCC(=O)OC': 'methylvalerate', 'CCC(=O)OC': 'methylpropionate', 'CSC#N': 'methylthiocyanate', 'COC(=O)C(Cl)(Cl)Cl': 'methyltrichloroacetate', 'CC1CCCCC1': 'methylcyclohexane', 'CC1CCCC1': 'methylcyclopentane', 'CNC=O': 'n-methylformamide', 'CSc1ccccc1': 'methylthiobenzene', 'C1COCCN1': 'morpholine', 'CCN(CC)c1ccccc1': 'n,n-diethylaniline', 'CC(=O)N(C)C': 'n,n-dimethylacetamide', 'CN(C)c1ccccc1': 'n,n-dimethylaniline', 'CN(C)C1CCCCC1': 'n,n-dimethylcyclohexylamine', 'CCCCC(=O)O': 'pentanoic acid', 'CCNc1ccccc1': 'n-ethylaniline', 'CN1CCCC1=O': 'nmp', 'CNC(C)=O': 'n-methylacetamide', 'CNc1ccccc1': 'n-methylaniline', 'CNC1CCCCC1': 'n-methylcyclohexylamine', 'CN1CCOCC1': 'nnm', 'CN1CCCCC1': 'n-methylpiperidine', 'CCCCCCCCC': 'nonane', 'CCCCCCCC': 'octane', 'CCCCC': 'pentane', 'CCCCCOC(C)=O': 'pentyl acetate', 'CCCCCOC(=O)CC': 'n-pentyl propionate', 'CCCCCN': 'pentylamine', 'CCCOC(C)=O': 'propyl acetate', 'CCCOC(=O)CC': 'propylpropionate', 'CCCN': 'propylamine', 'CCCc1ccccc1': 'propylbenzene', 'CCCOC=O': 'propyl formate', 'CCCCCCCCCCC': 'undecane', 'c1ccc2ccccc2c1': 'naphthalene', 'O=[N+]([O-])O': 'nitricacid', 'O=[N+]([O-])c1ccccc1': 'nitrobenzene', 'CC[N+](=O)[O-]': 'nitroethane', 'C[N+](=O)[O-]': 'nitromethane', 'CCCCCCCC(=O)O': 'octanoic acid', 'C1CCOCC1': 'thp', 'Cc1ccc(C(C)C)cc1': 'p-cymene', 'ClP(Cl)Cl': 'phosphorus trichloride', 'ClC(Cl)C(Cl)(Cl)Cl': 'pentachloroethane', 'CN(C)P(C)(=O)N(C)C': 'pentamethyl phosphonic diamide', 'CCCC(C)O': 'pentan-2-ol', 'CCC(O)CC': 'pentan-3-ol', 'CCCCC=O': 'valeraldehyde', 'CCCCC#N': 'valeronitrile', 'FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F': 'perfluoromethylcyclohexane', 'FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F': 'perfluorooctane', 'FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F': 'perfluorodecalin', 'Oc1ccccc1': 'phenol', 'CC(=O)Oc1ccccc1': 'phenylacetate', 'S=C=Nc1ccccc1': 'phenylisothiocyanat', 'NNc1ccccc1': 'phenylhydrazine', 'O=P(Cl)(Cl)Cl': 'pocl3', 'C1CCNCC1': 'piperidine', 'CC(O)COc1ccccc1': 'propylene glycol phenyl ether', 'CCCO': 'propanol', 'CCC=O': 'propanal', 'CCC': 'propane', 'CCC#N': 'proprionitrile', 'CCC(=O)O': 'propionicacid', 'C=CC': 'propene', 'CCCO[N+](=O)[O-]': 'propylnitrate', 'c1cnccn1': 'pyrazine', 'c1ccnnc1': 'pyridazine', 'c1ccncc1': 'pyridine', 'c1cncnc1': 'pyrimidine', 'c1cc[nH]c1': 'pyrrole', 'C1CCNC1': 'pyrrolidine', 'O=Cc1ccccc1O': 'salicylaldehyde', 'C=Cc1ccccc1': 'styrene', 'O=S1(=O)CCCC1': 'tetrahydrothiophene-1,1-dioxide', 'O=S(=O)(Cl)Cl': 'sulfurylchloride', 'CC(=O)OC(C)(C)C': 't-butyl acetate', 'CCOC(C)(C)CC': 'tert-amyl ethyl ether', 'CCC(C)(C)OC': 'tert-amyl methyl ether', 'CCN(CC)S(=O)(=O)N(CC)CC': 'tetraethylsulfamide', 'ClC(Cl)=C(Cl)Cl': 'tetrachloroethene', 'OCCOCCOCCOCCO': 'tetraethylene glycol', 'OCC1CCCO1': 'thfa', 'C1CCSCC1': 'thiane', 'C1CCOC1': 'thf', 'c1ccc2c(c1)CCCC2': 'tetralin', 'C1CCSC1': 'tetrahydrothiophene', 'O=S1CCCC1': 'tetrahydrothiophene 1-oxide', 'COC(OC)(OC)OC': 'tetramethoxymethane', 'CC1(C)CCC(C)(C)O1': 'tmthf', 'C[Si](C)(C)C': 'tetramethylsilane', 'O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]': 'tetranitromethane', 'O=S(Cl)Cl': 'thionylchloride', 'c1ccsc1': 'thiophene', 'Cc1ccccc1': 'toluene', 'COC(C)COC(C)COC(C)CO': 'tripropylene glycol methyl ether', 'CCCCOC(C)COC(C)COC(C)CO': 'tripropylene glycol n-butyl ether', 'CCCCN(CCCC)CCCC': 'tributylamine', 'N#CC(Cl)(Cl)Cl': 'trichloroethanenitrile', 'ClC=C(Cl)Cl': 'trichloroethene', 'O=[N+]([O-])C(Cl)(Cl)Cl': 'trichloronitromethane', 'CCOC(OCC)OCC': 'triethyl orthoformate', 'CCOP(=O)(OCC)OCC': 'triethylphosphate', 'CCN(CC)CC': 'triethylamine', 'OCCOCCOCCO': 'triethylene glycol', 'COCCOCCOCCOC': 'triglyme', 'COC(OC)OC': 'trimethyl orthoformate', 'COP(=O)(OC)OC': 'trimethylphosphate', 'c1ccc(C(c2ccccc2)c2ccccc2)cc1': 'triphenylmethane', 'C=COC(C)=O': 'vinylacetate'}\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 0%| | 39/322976 [00:00<1:03:02, 85.38it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1: Failure: \"Unable to name multiply esterified polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 0%| | 202/322976 [00:02<1:13:38, 73.05it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES [S-][S-]: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 0%|▏ | 582/322976 [00:06<54:30, 98.58it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNC(=N)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CNC(=N)NC(=N)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 0%|▏ | 623/322976 [00:07<56:19, 95.39it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-]: Failure: \"Unsupported inorganic complex; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 0%|▎ | 1126/322976 [00:12<53:26, 100.38it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N=C(N)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 0%|▎ | 1240/322976 [00:13<44:43, 119.88it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=[Cr](=O)([O-])Cl: Failure: \"Unable to name this structure with multiple fragments; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 1%|▍ | 1886/322976 [00:20<57:28, 93.11it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)S(N)(=O)=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 1%|▍ | 1959/322976 [00:20<53:04, 100.81it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCN(CC)CCSCCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 1%|▍ | 2058/322976 [00:21<48:13, 110.89it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C[S+](C)(C)=O: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 1%|▌ | 2304/322976 [00:24<51:26, 103.88it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)NC(=S)NC1C(=N)C=CC=C1Cc1ccco1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 1%|▌ | 2428/322976 [00:25<55:18, 96.60it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 1%|▋ | 2785/322976 [00:28<1:01:40, 86.53it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC=CCN(C(=S)NC(=O)OCC)c1cccc(C(F)(F)F)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 1%|▊ | 3542/322976 [00:37<49:55, 106.65it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=N)NC(=N)N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES C=CCNC(=N)NC(=N)N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 2%|█▏ | 4941/322976 [00:51<57:07, 92.78it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCS(=O)(=O)[C@H]1[C@H](CCCN(C(=N)NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)N1C(C)=O: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 2%|█▍ | 6037/322976 [01:01<52:19, 100.94it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=[N+]([O-])[N+](=O)[O-]: Failure: \"Molecule with no substituents should contain all atoms in the base group\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 2%|█▌ | 6381/322976 [01:05<54:12, 97.33it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)P(=O)(Cl)N(C)C: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CN(C)P(=O)(N(C)C)n1cc(-c2ccc(Cl)cc2Cl)nc1C#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 2%|█▌ | 6728/322976 [01:08<50:57, 103.44it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=S([O-])S(=O)(=O)[O-]: Failure: \"Diff: 1\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 2%|█▋ | 7468/322976 [01:16<50:18, 104.54it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(NS(N)(=O)=O)ccc3N2)=C(O)c2ccccc21: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 2%|█▊ | 7799/322976 [01:19<51:19, 102.33it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCC(NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1)OCc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CCC(O)NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 3%|█▉ | 8148/322976 [01:22<54:47, 95.78it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCOC(=S)NC(=O)OCC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 3%|█▉ | 8221/322976 [01:23<1:02:32, 83.89it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#C[N-]C#N: Failure: \"Unsupported charge; failed\" in GetName()\n", + "Error processing SMILES N#CNC(=N)NCc1ccc(Cl)c(Cl)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 3%|██ | 8895/322976 [01:31<59:45, 87.60it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=NCCCN1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 3%|██ | 8936/322976 [01:31<58:20, 89.73it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#Cc1cc(Br)ccc1NS(N)(=O)=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES N#Cc1cc(-c2ccccc2)ccc1NS(N)(=O)=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 3%|██▏ | 9158/322976 [01:34<53:55, 97.00it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)N=C(N)SC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 3%|██▎ | 10049/322976 [01:43<58:42, 88.83it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=[Si]([O-])[O-]: Failure: \"Unable to name any silicon acids but silicic; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 3%|██▍ | 10506/322976 [01:48<57:47, 90.13it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=N)NCCc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 3%|██▍ | 10962/322976 [01:54<1:03:40, 81.67it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)NC(=S)NC1=CC=C(C(=O)c2ccccc2)C(Cc2ccccc2[N+](=O)[O-])C1=N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES COC(=O)N=C(NC1=CC=C(C(=O)c2ccccc2)C(Cc2ccccc2[N+](=O)[O-])C1=N)SC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 3%|██▍ | 11028/322976 [01:55<1:01:29, 84.56it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#C[NH-]: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 4%|██▋ | 11323/322976 [01:59<53:37, 96.87it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cccc(OC(=N)NC#N)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES N#CNC(=N)NCc1ccncc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 4%|██▌ | 11416/322976 [01:59<46:38, 111.33it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)NCc1csc2cccc(Br)c12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 4%|██▋ | 11665/322976 [02:02<52:36, 98.62it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccccc1Oc1c(Cl)nc(-c2ccncc2)nc1NS(=O)(=O)Nc1ccc(C(C)C)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES COc1ccccc1Oc1c(NS(=O)(=O)Nc2ccc(C(C)C)cc2)nc(-c2ccncc2)nc1OCCO: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 4%|██▊ | 12196/322976 [02:07<50:36, 102.36it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)N1C(=O)[C@@H](CCCNC(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)[C@@H]1C=Cc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 4%|██▊ | 12277/322976 [02:08<1:03:42, 81.28it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CSC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES C[C@@H](NC(=O)[C@@H](CCCNC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 4%|██▊ | 12507/322976 [02:11<46:09, 112.11it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccccc1Oc1c(NS(=O)(=O)Nc2ccc(C(C)C)cc2)nc(-c2ccncc2)nc1OCCOc1ccc(C(F)(F)F)cn1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 4%|███ | 13149/322976 [02:17<52:04, 99.16it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CSC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 4%|███▏ | 13970/322976 [02:26<1:00:15, 85.46it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)S(=O)(=O)Nc1cc(C(O)CNCCOc2ccc3c(c2)[nH]c2ccccc23)ccc1OCc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CN(C)S(=O)(=O)Nc1cc(C(O)CNCCOc2ccc3c(c2)[nH]c2ccccc23)ccc1O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 4%|███▎ | 14373/322976 [02:30<57:28, 89.50it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N=C(N)N(Cc1ccc(OCCCO)c(Br)c1)C(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 4%|███▎ | 14460/322976 [02:31<42:57, 119.68it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCNS(=O)(=O)NCc1cccc([N+](=O)[O-])c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CCNS(=O)(=O)NCc1cccc(N)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 5%|███▍ | 14678/322976 [02:33<53:33, 95.94it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)S(=O)(=O)N(Cc1cccnc1)c1ccc(F)cc1F: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 5%|███▌ | 15400/322976 [02:40<45:21, 113.02it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=BO[O-]: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 5%|███▊ | 16344/322976 [02:50<52:01, 98.22it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Oc3ccc(NC(=O)CCC(=O)Nc4ccc(O[C@@H]5O[C@H](COC(C)=O)[C@@H](O[C@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)cc4)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 5%|███▊ | 16488/322976 [02:51<49:02, 104.17it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN1C=CC(C(=O)O)=c2ccc3c4c([nH]c(=O)c-4c21)=CCN3c1ccc(F)cc1: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n", + "Error processing SMILES COc1ccc(F)cc1CNC(=O)C1=c2ccc3c4c([nH]c(=O)c-4c2N(C)C=C1)=CCN3c1ccc(F)cc1: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 5%|███▉ | 17370/322976 [03:00<45:42, 111.44it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCN(CCC)C(=S)SSC(=S)N(CCC)CCC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 6%|████ | 17778/322976 [03:04<48:15, 105.39it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(NS(N)(=O)=O)ccc3N2)=C(O)c2cc(F)ccc21: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 6%|████▏ | 18024/322976 [03:07<54:32, 93.20it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES [B-]C#N: Failure: \"Unable to name a structure containing charged atoms with non-standard valences; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 6%|████▏ | 18240/322976 [03:09<44:46, 113.43it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNC(=S)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 6%|████▎ | 18906/322976 [03:16<49:25, 102.54it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C/C=C(/C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](c6ccoc6)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n", + "Error processing SMILES CC1=C2[C@@H](C[C@H]1c1ccoc1)O[C@@H]1[C@@H]3OC[C@]4(C)[C@H](O)C[C@H](O)[C@@](C)([C@@H]34)[C@@H](CC(=O)O)[C@]21C: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 6%|████▍ | 19225/322976 [03:19<45:53, 110.32it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)C(=N)N=C(N)N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CN(C)C(=N)NC(=N)N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 6%|████▌ | 19702/322976 [03:24<47:27, 106.52it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)NC(=S)NC1=CC=C(C(=O)c2ccccc2)C(Cc2ccc(OC)cc2)C1=N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES COC(=O)N=C(NC1=CC=C(C(=O)c2ccccc2)C(Cc2ccc(OC)cc2)C1=N)SC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 6%|████▌ | 19908/322976 [03:26<42:56, 117.61it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1ncccc1-c1ccc(F)cc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 7%|████▉ | 21266/322976 [03:39<55:46, 90.17it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOP(=O)(C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(Cc1ccccc1)NC(=O)OC(C)(C)C: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 7%|████▉ | 21330/322976 [03:39<57:36, 87.26it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCO[PH](C)([O-])[O-]: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 7%|████▉ | 21748/322976 [03:44<47:11, 106.37it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)N=C(NC(=O)OC)SC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 7%|█████▏ | 22538/322976 [03:51<43:23, 115.38it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)N(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 7%|█████▎ | 23376/322976 [03:59<36:36, 136.42it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN1C=CC(N)=c2ccc3c4c([nH]c(=O)c-4c21)=CCN3c1ccc(F)cc1: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n", + "Error processing SMILES CN1C=CC(NC(=O)Cc2cnn(C)c2)=c2ccc3c4c([nH]c(=O)c-4c21)=CCN3c1ccc(F)cc1: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 7%|█████▍ | 23629/322976 [04:01<54:33, 91.45it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES [O-]/N=[N+](\\[O-])N1CCC[C@H]1CO: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 7%|█████▍ | 24098/322976 [04:06<1:37:12, 51.25it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCNC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)cc2)c2ccc(NC(=O)[C@H](CCNC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)cc2)cc1: Failure: \"Unable to name esters, locants for esterified substituents needed; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 8%|█████▍ | 24269/322976 [04:08<1:00:44, 81.97it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(c1ccccn1)S(N)(=O)=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 8%|█████▋ | 24729/322976 [04:13<46:59, 105.78it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1ccc2[nH]cc(CC#N)c2c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 9%|██████▍ | 27453/322976 [04:42<51:58, 94.77it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)NC(=S)NC1C(=N)C=C(C(=O)c2ccccc2)C=C1Cc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES COC(=O)N=C(NC1C(=N)C=C(C(=O)c2ccccc2)C=C1Cc1ccccc1)SC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CN(C)P(=NC(C)(C)C)(N(C)C)N(C)C: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 9%|██████▍ | 27596/322976 [04:44<52:12, 94.30it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(CC(F)(F)F)NC(=N)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 9%|██████▌ | 28507/322976 [04:53<47:56, 102.37it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)N=C(Nc1ccc(C(=O)c2ccccc2)cc1N)SC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 9%|██████▉ | 29777/322976 [05:07<59:01, 82.79it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C([O-])c1ccccc1C(=O)O[O-]: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 10%|███████▏ | 31319/322976 [05:22<40:32, 119.90it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccnc(N2CCC(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C2)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 10%|███████▎ | 32142/322976 [05:30<39:59, 121.20it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=C(N)NC(=N)Nc1ccc(OC(F)(F)F)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 10%|███████▌ | 33110/322976 [05:39<47:03, 102.66it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN1C=CC(NC(=O)CCN2CCCCC2)=c2ccc3c4c([nH]c(=O)c-4c21)=CCN3c1ccc(F)cc1: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 10%|███████▋ | 33281/322976 [05:40<44:22, 108.82it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNS(=O)(=O)Nc1ccc(C(C)=O)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 10%|███████▋ | 33435/322976 [05:42<47:32, 101.51it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)NCc1csc2c(F)cccc12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 11%|███████▊ | 34037/322976 [05:48<45:13, 106.47it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=S)Nc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 11%|███████▊ | 34433/322976 [05:53<1:08:40, 70.03it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=S(=O)([O-])O[O-]: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 11%|████████ | 34527/322976 [05:54<52:50, 90.97it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCN)ccc3N2)c(O)c2cccnc21: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES O=C[N-]C=O: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 11%|████████ | 34665/322976 [05:55<52:21, 91.77it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccc(CCNC(=N)NC(=N)N)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 11%|███████▉ | 34941/322976 [05:58<1:02:42, 76.55it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccc(C(C)(C)C)cc1NC(=N)NC(=N)N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 11%|████████▏ | 35590/322976 [06:05<41:39, 114.97it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCNP(=O)(NCC)N1CCC[C@H](N)C1=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 11%|████████▎ | 36331/322976 [06:13<41:20, 115.56it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(NC(=S)N[C@@]1(c2ccc(F)cc2F)COCC[C@H]1CO)OCC1c2ccccc2-c2ccccc21: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 11%|████████▍ | 36409/322976 [06:14<59:12, 80.68it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)NC(=O)OCc1ccccc1)C(=O)NCCNC(=O)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 11%|████████▌ | 36674/322976 [06:17<52:54, 90.18it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccn2nc([C@H](C)Nc3ncnc4c3c(-c3cc(O)cc(NS(N)(=O)=O)c3)cn4COCC[Si](C)(C)C)n(-c3ccccc3)c(=O)c12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(O)cc(NS(N)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 11%|████████▌ | 36801/322976 [06:18<48:07, 99.10it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccccc1NC(=S)NC(=O)NCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 12%|████████▌ | 37205/322976 [06:22<43:28, 109.57it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C=CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)Nc2ccc(C(C)C)cc2)c1Oc1ccccc1OC: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 12%|████████▋ | 37584/322976 [06:26<48:00, 99.07it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(S(C)(=O)=O)nc1OCCO: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(N2CCOCC2)nc1OCCO: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 12%|████████▋ | 37698/322976 [06:27<46:57, 101.26it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN=C(NC#N)SC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CN=C(NC#N)SCCSCc1nc[nH]c1C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 12%|████████▋ | 37952/322976 [06:29<41:28, 114.53it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CSC(=Nc1nc(C)c(-c2cc(C)ccn2)s1)NC#N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[14:51:22] Explicit valence for atom # 10 C, 5, is greater than permitted | 37977/322976 [06:29<43:03, 110.32it/s]\n", + " 12%|████████▉ | 39005/322976 [06:39<47:11, 100.28it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)N=C(NC1C(=N)C=CC=C1Cc1ccco1)SCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 12%|█████████ | 39399/322976 [06:43<44:04, 107.22it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)NCc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES COc1ccccc1Oc1c(Cl)nc(-c2ccnc(C#N)c2)nc1NS(=O)(=O)NCc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 12%|█████████▏ | 40257/322976 [06:51<35:59, 130.95it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCONC(=O)NC(=N)Nc1c(C)cccc1C: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 13%|█████████▎ | 40901/322976 [06:57<39:30, 119.01it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CSC(=N)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CSC(=NC(=O)c1cn2c(n1)-c1ccc(Br)cc1OCC2)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 13%|█████████▌ | 41633/322976 [07:03<42:41, 109.82it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NCl: Failure: \"Molecule with no substituents should contain all atoms in the base group\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 13%|█████████▊ | 42867/322976 [07:14<36:47, 126.88it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CSC(=N)NC(=O)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CC(C)[C@@H](CCNC(=N)NC(=O)OCc1ccccc1)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 13%|█████████▊ | 42893/322976 [07:15<40:23, 115.57it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccccc1[C@H]1CCN(Cc2ccccc2)C[C@@H]1CNS(=O)(=O)N(C)C: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES COc1ccnc(-c2cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 14%|██████████ | 43979/322976 [07:25<37:00, 125.66it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=C(N)NC(N)=S: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 14%|██████████▎ | 45176/322976 [07:36<39:21, 117.64it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCSC1=C(Cc2ccccc2)C(NC(=S)NC(=O)OC)C(=N)C=C1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[14:52:30] Explicit valence for atom # 18 C, 5, is greater than permitted | 45343/322976 [07:38<47:25, 97.55it/s]\n", + " 14%|██████████▋ | 46549/322976 [07:51<39:35, 116.38it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1ccc(Oc2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 15%|██████████▋ | 46900/322976 [07:54<37:41, 122.08it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(N)=S: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 15%|██████████▊ | 47017/322976 [07:55<35:40, 128.95it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCC([N-]C#N)=C(C#N)C#N: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 15%|██████████▊ | 47078/322976 [07:56<45:04, 102.03it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C1NS(=O)(=O)N2CCN(CCCC3COc4ccccc4-c4c(C5CCCCC5)c5ccc1cc5n4C3)CC2: Failure: \"Unable to name phanes/porphyrins etc.; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 15%|██████████▉ | 47191/322976 [07:57<49:16, 93.29it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)c1ccc(NC(=N)NC(=N)N)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 15%|███████████▍ | 49306/322976 [08:17<48:13, 94.58it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccnc(-c2cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 16%|███████████▋ | 50251/322976 [08:27<47:24, 95.89it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(O)CNC(=Nc1ccncc1)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 16%|███████████▊ | 51392/322976 [08:37<45:00, 100.57it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(Cl)N(C(=O)Cl)c1ccc(Cl)c(Cl)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 16%|███████████▊ | 51515/322976 [08:38<36:47, 122.99it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C[Sn](C)(C)n1nnnc1-c1ccccc1Br: Failure: \"Unable to formulate suffix for substituent name\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 17%|████████████▎ | 53583/322976 [08:57<36:25, 123.28it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCNP(=O)(NCCCCCC)N1CCC[C@H](N)C1=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 17%|████████████▎ | 53619/322976 [08:58<42:20, 106.02it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=S(=O)(Nc1ccccc1)N(CCCl)CCCl: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 17%|████████████▎ | 53763/322976 [08:59<41:01, 109.37it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNC(=N)NC(=O)Nc1c(C)cccc1C: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES O=C1NC(=O)c2cc1ccc2[N+](=O)[O-]: Failure: \"Unable to name aromatic bridged ring systems; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 17%|████████████▎ | 53858/322976 [09:00<36:01, 124.48it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCNC(=N)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 17%|████████████▎ | 53907/322976 [09:00<42:56, 104.41it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCc1cccc(CC)c1NC(=O)NC(=N)NC: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 17%|████████████▍ | 54207/322976 [09:03<40:29, 110.65it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNC(=NN)NC1CC1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 17%|████████████▌ | 54670/322976 [09:08<42:53, 104.25it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccccc1Oc1c(NS(=O)(=O)Nc2ccc(C(C)C)cc2)nc(-c2ccncc2)nc1OC: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 17%|████████████▊ | 55429/322976 [09:16<45:06, 98.84it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC1=CN(C2CCCCC2)[Ti](Cl)(C2C=CC=C2)C1c1ccccc1: Failure: \"Unsupported inorganic complex; failed\" in GetName()\n", + "Error processing SMILES COc1ccc(CNc2nc(N[C@H]3CCCC[C@H]3NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3cc(OC)ccc3n2)cc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES COc1ccc2nc(N)nc(N[C@H]3CCCC[C@H]3NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 17%|████████████▊ | 55693/322976 [09:18<34:33, 128.91it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)Nc1ccc2nc(N[C@@H]3CCc4ccccc43)ccc2c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 17%|████████████▊ | 56167/322976 [09:23<42:15, 105.21it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=S)Nc1cccc(Cl)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 18%|█████████████ | 57000/322976 [09:31<39:50, 111.26it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1ccc(Br)cn1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 18%|█████████████▎ | 57086/322976 [09:32<46:38, 95.00it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cc2[n+](c3c1=CC=C3)CC=c1ccccc1=2: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 18%|█████████████▋ | 59502/322976 [09:56<42:20, 103.72it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(Cl)N(C(=O)Cl)C1CCCCC1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 19%|█████████████▋ | 59968/322976 [10:00<43:31, 100.72it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CSC(=Nc1ccncc1)NC#N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES N#CNC(=Nc1ccncc1)NCCCCCCn1c(=O)ccc2ccccc21: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 19%|█████████████▊ | 60157/322976 [10:02<39:55, 109.73it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N[C@H]1CCCN(P(=O)(Nc2ccccc2)Nc2ccccc2)C1=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 19%|██████████████▎ | 61461/322976 [10:14<47:50, 91.09it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#Cc1c(NS(N)(=O)=O)cccc1C1CCCO1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 20%|██████████████▍ | 62995/322976 [10:28<40:10, 107.85it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=C(N)NC(=N)NCc1ccc(C(F)(F)F)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 20%|██████████████▉ | 64946/322976 [10:47<40:37, 105.85it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(O)c1ccc(C2C3C=CC(N3)C(c3ccc(C(=O)O)cc3)C3CCC(N3)C(c3ccc(C(=O)O)cc3)C3C=CC(N3)C(c3ccc(C(=O)O)cc3)C3CCC2N3)cc1: Failure: \"Unable to name phanes/porphyrins etc.; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 20%|██████████████▉ | 65005/322976 [10:47<41:12, 104.36it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)OCC(CNC(=O)c1c(I)c(NC(=O)Nc2c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c2I)c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c1I)OC(C)=O: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 20%|██████████████▉ | 65221/322976 [10:50<39:51, 107.80it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCC[Sn](CCCC)(CCCC)n1cccn1: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 20%|███████████████ | 65715/322976 [10:54<39:44, 107.88it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOc1ccnc(-c2cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 21%|███████████████▏ | 66522/322976 [11:01<37:44, 113.24it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOP(=O)(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n", + "Error processing SMILES COC/C=C/c1cccc(NS(N)(=O)=O)c1C#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 21%|███████████████▍ | 67192/322976 [11:07<35:32, 119.92it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CSC(=N)N(C(=O)OCc1ccccc1)C(=O)c1nc(Cl)c(N)nc1N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 21%|███████████████▍ | 67463/322976 [11:09<38:01, 111.98it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN1C=CC(NC(=O)Cc2cc(F)ccc2Br)=c2ccc3c4c([nH]c(=O)c-4c21)=CCN3c1ccc(F)cc1: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 21%|███████████████▋ | 68198/322976 [11:16<31:46, 133.66it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=N)N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CC(=O)c1cc(NC(=N)NC(=N)N)cc(C(C)=O)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 21%|███████████████▋ | 68313/322976 [11:17<38:19, 110.76it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)NC(=S)Nc1ccc(S(=O)c2ccccc2)cc1[N+](=O)[O-]: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES COC(=O)NC(=S)Nc1ccc(S(=O)c2ccccc2)cc1N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 21%|███████████████▊ | 68843/322976 [11:21<32:38, 129.75it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCC(=O)[N+](C)(C(=O)CCCCCCC)C(=O)CCCCCCC: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 22%|████████████████ | 70269/322976 [11:33<29:32, 142.54it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1ncccc1C1=CCC(C)(C)CC1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 22%|████████████████▏ | 70462/322976 [11:35<35:11, 119.62it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNC(=N)NC(=O)Nc1c(C)ccc(OCc2ccccc2)c1C: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CNC(=N)NC(=O)Nc1c(C)ccc(O)c1C: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 22%|████████████████▏ | 70601/322976 [11:36<34:52, 120.59it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)S(=O)(=O)N(Cc1cccnc1)c1ccc(Cl)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 22%|████████████████▏ | 70639/322976 [11:37<41:24, 101.57it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(CNC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC1CNC1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 22%|████████████████▎ | 71142/322976 [11:43<34:31, 121.57it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccc([C@@H](C)NC(=O)[C@H](CCCNC(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)cc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 22%|████████████████▌ | 72160/322976 [11:52<36:31, 114.43it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1cc(Br)c(OC)c(Br)c1Br: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 22%|████████████████▌ | 72209/322976 [11:52<38:24, 108.82it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N1C2CCC(C2)C1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C6CCC(C6)N5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)[nH]1: Failure: \"Unsupported bridged ring structure detected; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 22%|████████████████▌ | 72309/322976 [11:53<37:39, 110.94it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)NC(=N)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CC(C)NC(=N)NC(=N)NC(C)c1ccc(C(F)(F)F)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 23%|████████████████▋ | 72759/322976 [11:57<32:57, 126.54it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCCCCCNC(=N)NC(=N)NCc1ccc(OC)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 23%|████████████████▊ | 73586/322976 [12:04<31:11, 133.22it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC[C@H]4NS(N)(=O)=O)no2)cc1C#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 23%|████████████████▉ | 73736/322976 [12:05<35:09, 118.17it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCn1ccc(CNC2=c3ccc4c5c([nH]c(=O)c-5c3N(C)C=C2)=CCN4c2ccc(F)cc2)n1: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 23%|████████████████▉ | 74070/322976 [12:08<35:31, 116.79it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=S)[SH-]c1ccc2c(c1)C[C@@]1(C2)C(=O)N(COCC[Si](C)(C)C)c2ncccc21: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 23%|█████████████████ | 74272/322976 [12:10<36:57, 112.18it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(N=C(NCCC[C@@H]1C(=O)N[C@H]1Sc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CC(=O)N1C(=O)C(CCCNC(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C1Sc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 23%|█████████████████▎ | 74745/322976 [12:14<43:25, 95.27it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCC(C)(C)NC(=S)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 23%|█████████████████▎ | 75581/322976 [12:21<33:47, 122.03it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=c1c[n+](N2CCN(CC(=O)c3ccccc3)CC2)[n-]o1: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 23%|█████████████████▍ | 75841/322976 [12:23<30:55, 133.22it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCNS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 24%|█████████████████▍ | 76274/322976 [12:27<31:35, 130.14it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCO[PH]([O-])(CC=C(c1ccc(C)cc1)c1ccc(C)cc1)OCC: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 24%|█████████████████▌ | 76765/322976 [12:31<31:09, 131.70it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1ccc(Oc2cccc(NC(=O)OC(C)(C)C)c2)cn1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 24%|█████████████████▋ | 77345/322976 [12:36<33:31, 122.14it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN1CCC(CCCN(C(=N)NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CC1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CCCCCCCCCNC(=N)NC(=N)NCc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 24%|█████████████████▊ | 77564/322976 [12:39<32:35, 125.52it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C=CCCOC(=O)NC(=N)SC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 24%|█████████████████▊ | 77675/322976 [12:40<30:52, 132.42it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)N[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CCCCC(CNCCC(=O)O)C(O)=[O+][O-]: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 24%|██████████████████ | 78596/322976 [12:48<33:18, 122.28it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cc(Nc2nc(Cl)nc(N(C)S(=O)(=O)N(C)C)c2Cl)n[nH]1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N(C)S(=O)(=O)N(C)C)c2Cl)n[nH]1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 25%|██████████████████▏ | 79468/322976 [12:55<32:04, 126.51it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccn2nc([C@H](C)Nc3ncnc4c3c(-c3cc(F)cc(NS(N)(=O)=O)c3)cn4COCC[Si](C)(C)C)n(-c3ccccc3)c(=O)c12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(F)cc(NS(N)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 25%|██████████████████▌ | 80913/322976 [13:07<33:10, 121.60it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)CCn1ccc(O)c(C2=NS(=O)(=O)c3cc(NS(N)(=O)=O)ccc3N2)c1=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CC(C)(C)OC(=O)NC(=S)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES Cc1ccnc(Oc2cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 25%|██████████████████▌ | 80963/322976 [13:07<34:33, 116.70it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1: Failure: \"Unable to prioritize a base chain in this set; failed\" in GetName()\n", + "Error processing SMILES COCN(C(=O)c1ccccc1)N(C(=O)c1ccccc1)C(C)(C)C: Failure: \"Unable to prioritize a base chain in this set; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 25%|██████████████████▋ | 81538/322976 [13:12<34:54, 115.26it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C#CCNC(=NCCS)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES C#CCN=C(NC#N)NCCSCc1[nH]cnc1C: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 26%|███████████████████▏ | 82736/322976 [13:23<44:23, 90.20it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CN=C([S-])[SH-]Cc1ccc(Cl)cc1: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 26%|███████████████████ | 83133/322976 [13:27<37:37, 106.26it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1cc(C)cc(Br)n1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 26%|███████████████████▎ | 83398/322976 [13:29<43:30, 91.77it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES OC1OCOc2ccc1c(F)c2F: Failure: \"Unable to name aromatic bridged ring systems; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 26%|███████████████████▌ | 84463/322976 [13:40<47:57, 82.90it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#C/C(=N\\[O-])c1ccccc1: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 27%|████████████████████ | 86161/322976 [13:57<40:38, 97.11it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1cc2c(Oc3cc4ccccc4nc3C)ccnc2cc1OCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 27%|███████████████████▉ | 87194/322976 [14:08<37:13, 105.56it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=N)Nc1cc(Cl)cc(Cl)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 27%|████████████████████▍ | 87768/322976 [14:14<45:59, 85.23it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=N)N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 27%|███████████████████▊ | 87874/322976 [14:17<1:52:33, 34.81it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=C(N)N(CCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)CCc1cccnc1)C(=O)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 27%|████████████████████▍ | 87991/322976 [14:18<46:22, 84.44it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=S)Nc1ccc(C(F)(F)F)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 27%|████████████████████▍ | 88047/322976 [14:19<41:52, 93.50it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CCN(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)CCCCC3)CC2)nc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 27%|████████████████████▏ | 88343/322976 [14:22<32:25, 120.61it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=NCCCCCCN)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CC(C)(C)OC(=O)N=C(NCCCCCCNC(=O)CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 28%|████████████████████▍ | 89320/322976 [14:30<33:14, 117.18it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=Nc1cccc(-c2ncccc2C(F)(F)F)c1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 28%|████████████████████▌ | 89741/322976 [14:34<33:09, 117.23it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccc(C(O)CC(=O)N/C(=N/C(=O)OC(C)(C)C)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES COc1ccc(C(=O)CC(=O)N/C(=N/C(=O)OC(C)(C)C)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 28%|████████████████████▋ | 90079/322976 [14:37<32:51, 118.12it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=S)Nc1ccc(OCc2ccccc2)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 28%|████████████████████▋ | 90332/322976 [14:39<36:40, 105.73it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES [C]=O: Failure: \"Unsupported inorganic complex; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 28%|████████████████████▊ | 90597/322976 [14:41<31:58, 121.10it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)NC(=S)Nc1ccccc1NC(=O)CN(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 28%|████████████████████▊ | 90856/322976 [14:43<31:44, 121.86it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCc1c[n+](-[c-]2c(NC(=O)c3cccc(NC(=O)COc4ccc(C(C)(C)CC)cc4C(C)(C)CC)c3)nn(-c3c(Cl)cc(Cl)cc3Cl)c2=O)ccc1C: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 29%|█████████████████████▌ | 94011/322976 [15:11<32:20, 118.01it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=C(N)NC(=N)Nc1ccc(F)c(F)c1F: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 29%|█████████████████████▊ | 95078/322976 [15:20<24:11, 156.99it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1ncccc1OC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 29%|█████████████████████▊ | 95241/322976 [15:21<30:04, 126.23it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C=C1[C@@H]2[C@H](CC[C@]3(C)C4OCCO[C@@]4(F)C[C@@H]23)[C@@]2(C)[C@H](C)C3OCCOC3CC23O[C@@H]13: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n", + "Error processing SMILES CNC(=N)NC(=N)Nc1c(Cl)cc(Cl)cc1Cl: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 30%|█████████████████████▊ | 95313/322976 [15:22<28:08, 134.83it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=C(N)NC(N)=O: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 30%|██████████████████████▌ | 97074/322976 [15:36<40:10, 93.73it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccccc1Oc1c(Cl)nc(SC)nc1NS(=O)(=O)NCc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 30%|██████████████████████▌ | 97283/322976 [15:39<38:44, 97.08it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C(=O)NC(=O)OCc1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 30%|██████████████████████▎ | 97582/322976 [15:41<31:36, 118.82it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cc2c(c3c1oc1ccccc13)C(=O)OC2=O: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 31%|██████████████████████▌ | 98553/322976 [15:49<30:03, 124.43it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=NS(=O)(=O)C(F)(F)F)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)Nc1cnn2c1NCCC2: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 31%|██████████████████████▌ | 98720/322976 [15:50<27:13, 137.26it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C1OCCOC(=O)c2ccc1cc2: Failure: \"Unable to name aromatic bridged ring systems; failed\" in GetName()\n", + "Error processing SMILES CCCCCCOc1ccc(C(=O)O[O-])cc1: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 31%|██████████████████████▊ | 99529/322976 [15:57<28:50, 129.11it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1nc(Cl)ccc1OC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 31%|███████████████████████▏ | 99847/322976 [16:01<37:36, 98.90it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=c1c[n+](N2CCOCC2)[n-]o1: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 31%|██████████████████████▋ | 100165/322976 [16:04<35:32, 104.48it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1cc(Cl)ccn1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 31%|███████████████████████ | 100547/322976 [16:08<38:09, 97.17it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCCCCNC(=N)NC(=N)NCCc1ccc(OC)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 32%|███████████████████████▍ | 102310/322976 [16:26<37:07, 99.04it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(CC(=O)N(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=N)[NH3+]: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 32%|███████████████████████▋ | 103334/322976 [16:37<42:12, 86.73it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCNC(=S)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CCNC(=NC1CCN(c2cc(C)ccn2)C1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 32%|███████████████████████▋ | 103357/322976 [16:37<37:45, 96.93it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Nc1nc(N)c(C(=O)NC(=NC(=O)OCc2ccccc2)NC2CCNCC2)nc1Cl: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 32%|███████████████████████▌ | 104065/322976 [16:44<33:51, 107.75it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)N=NC1(OOC(C)(C)CCC(C)(C)OOC2(N=NC(C)(C)C)CCCCC2)CCCCC1: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 32%|███████████████████████▌ | 104404/322976 [16:47<34:05, 106.84it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=S)Nc1ccccc1Cl: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 33%|███████████████████████▋ | 105005/322976 [16:53<30:39, 118.48it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=N)N(OCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CC(C)(C)OC(=O)NC(=N)N(OCCN)C(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CCCCCCCCCCCCCCCCNS(=O)(=O)NC1CCCCC1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 33%|████████████████████████▎ | 107371/322976 [17:15<30:08, 119.19it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCNC(=N)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 33%|████████████████████████▌ | 107406/322976 [17:15<55:37, 64.58it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)c3cc(C(=O)Nc4ccc(S[C@@H]5O[C@H](COC(C)=O)[C@@H](O[C@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)cc4)cc(C(=O)Nc4ccc(S[C@@H]5O[C@H](COC(C)=O)[C@@H](O[C@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)cc4)c3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 33%|████████████████████████▊ | 108174/322976 [17:23<39:07, 91.50it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(N)(=O)=O)ccc3N2)c(O)c2cccnc21: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 34%|████████████████████████▌ | 108947/322976 [17:31<29:35, 120.54it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1cccc(COc2ncc(F)c(NS(N)(=O)=O)n2)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 34%|████████████████████████▊ | 110000/322976 [17:40<32:34, 108.97it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)N1CCC(N2CC=c3[nH]c(=O)c4c5c(ccc2c3-4)=C(N)C=CN5C)CC1: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n", + "Error processing SMILES CC(=O)N1CCC(N2CC=c3[nH]c(=O)c4c5c(ccc2c3-4)=C(NC(=O)Cc2cnc(C)s2)C=CN5C)CC1: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 34%|████████████████████████▉ | 110597/322976 [17:45<33:56, 104.28it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CO[C@@]12CC[C@@H](N(C(=N)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 34%|█████████████████████████ | 110643/322976 [17:46<35:20, 100.12it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)S(=O)(=O)Nc1cc(N)cnc1Cl: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES Cc1nc(N)nc(-c2cc(CN3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 34%|█████████████████████████▏ | 111408/322976 [17:52<29:38, 118.95it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)S(=O)(=O)NCC(C)(F)c1ccc(I)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CN(C)S(=O)(=O)NCC(C)(F)c1ccc(-c2cccc(N)c2)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 35%|█████████████████████████▎ | 112049/322976 [17:57<28:55, 121.55it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccnc(-c2ccc(C)c(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 35%|█████████████████████████▍ | 112690/322976 [18:02<22:10, 158.08it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES [c-]1ccc2c(c1)OCO2: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 35%|█████████████████████████▌ | 112999/322976 [18:04<28:15, 123.86it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NS(N)(=O)=O)s2)cc1C#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 35%|█████████████████████████▉ | 113077/322976 [18:05<41:27, 84.39it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=Nc1ccncc1)NCCCCCCOc1cccnc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 35%|█████████████████████████▋ | 113394/322976 [18:08<32:46, 106.59it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(N=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CO)c1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 35%|█████████████████████████▋ | 113597/322976 [18:10<26:52, 129.87it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccc(NC(=N)NC(=N)N)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES Cc1ccc(NC(=N)NC(=N)N)c(Br)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 36%|█████████████████████████▉ | 114889/322976 [18:21<32:37, 106.30it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCCNC(=N)NC(=N)NCc1ccc(C)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 36%|██████████████████████████▎ | 116160/322976 [18:31<27:33, 125.08it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C=CCSc1ccc(NC(=S)NC(=O)OC)c([N+](=O)[O-])c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES C=CCSc1ccc(NC(=S)NC(=O)OC)c(N)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 36%|██████████████████████████▎ | 116359/322976 [18:33<29:39, 116.14it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)P(=N)(N(C)C)N(C)C: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 36%|██████████████████████████▍ | 117074/322976 [18:39<27:34, 124.46it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)c1ccc(NS(N)(=O)=O)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 36%|██████████████████████████▌ | 117509/322976 [18:43<26:38, 128.53it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCn1c(-c2ccc(NS(=O)(=O)NCCCl)cc2)c(C#N)c2ccc(OC)cc21: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 37%|██████████████████████████▊ | 118717/322976 [18:52<25:42, 132.42it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCCNC(=N)NC(=N)NCc1ccc(O)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 37%|███████████████████████████ | 119816/322976 [19:01<23:36, 143.46it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(C[PH](=O)OC(C)(C)C)(Sc1nnn[nH]1)C1=C(C(=O)OC(C)(C)C)N2C(=O)C(N)[C@H]2SC1: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n", + "Error processing SMILES CCOC(C[PH](=O)OC(C)(C)C)(Sc1nnn[nH]1)C1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)CS(=O)(=O)CC(F)(F)F)[C@H]2SC1: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 37%|███████████████████████████▏ | 120148/322976 [19:04<30:50, 109.58it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(N[O-])c1coc2ccccc2c1=O: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 37%|███████████████████████████▏ | 120271/322976 [19:05<23:22, 144.54it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)C(CC)(CC)P(=O)=O: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 37%|███████████████████████████▏ | 120494/322976 [19:06<25:06, 134.36it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1ccc(Oc2cccc(NC(=O)c3cccc(C(C)(C)C#N)c3)c2)cn1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 37%|███████████████████████████▎ | 120633/322976 [19:07<28:27, 118.52it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES [Li][c-]1cccc1: Failure: \"Unsupported inorganic complex; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 37%|███████████████████████████▎ | 121035/322976 [19:10<24:16, 138.63it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)N=C(NC(=O)OC)OC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 38%|███████████████████████████▌ | 121919/322976 [19:17<26:47, 125.09it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H]([NH+]([O-])C(=O)c3cccc(Cl)c3)C2=O)[C@H](CS(=O)(=O)c2ccc(Cl)cc2)C1: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 38%|███████████████████████████▌ | 122056/322976 [19:18<23:56, 139.85it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C=CCN(C(=O)c1ccccc1)N(C(=O)c1ccccc1)C(C)(C)C: Failure: \"Unable to prioritize a base chain in this set; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 38%|███████████████████████████▌ | 122198/322976 [19:19<22:24, 149.37it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccc(NS(=O)(=O)Nc2ncnc(Cl)c2-c2ccc(C)cc2)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES Cc1ccc(NS(=O)(=O)Nc2ncnc(OCCO)c2-c2ccc(C)cc2)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 38%|███████████████████████████▋ | 122548/322976 [19:22<28:35, 116.85it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccnc(-c2ccc(F)c(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 38%|███████████████████████████▋ | 122655/322976 [19:23<29:31, 113.09it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N=C(NCCOc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 38%|███████████████████████████▉ | 123455/322976 [19:29<25:11, 131.96it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=S)Nc1ccncc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES N#CNC(=Nc1ccncc1)NCCNc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 38%|████████████████████████████ | 124173/322976 [19:34<23:38, 140.20it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=N)NC1CCCc2ccccc21: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 39%|████████████████████████████▏ | 124795/322976 [19:40<31:20, 105.36it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCCCCNC(=N)NC(=N)Nc1ccc(OC)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 39%|████████████████████████████▎ | 125339/322976 [19:44<24:14, 135.92it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C(=O)c1ccccc1)N(C(=O)c1ccccc1)C(C)(C)C: Failure: \"Unable to prioritize a base chain in this set; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 39%|████████████████████████████▌ | 126544/322976 [19:54<26:32, 123.34it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)c1ccc(NS(=O)(=O)N(C)C)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 39%|████████████████████████████▊ | 127333/322976 [20:00<29:15, 111.42it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N=C(NCc1cc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)no1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CC(C)(C)OC(=O)N=C(NCc1cc([C@@H]2CC[C@@H]3CN2C(=O)N3O)no1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 40%|█████████████████████████████▎ | 127734/322976 [20:03<37:07, 87.63it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CSC(=N)N(C#N)c1cc(Cl)ccc1OCC(=O)N1CCN(Cc2ccc(F)cc2)CC1C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 40%|████████████████████████████▉ | 128041/322976 [20:06<27:48, 116.82it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES [c-]1cccc2ccccc12: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 40%|████████████████████████████▉ | 128235/322976 [20:08<24:35, 131.95it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)N(CCNS(N)(=O)=O)CCC3)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 40%|█████████████████████████████ | 128533/322976 [20:11<28:03, 115.47it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccc(OCc2ccccc2)c(C)c1NC(=O)NC(=N)N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES Cc1ccc(O)c(C)c1NC(=O)NC(=N)N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 40%|█████████████████████████████▎ | 129595/322976 [20:19<22:41, 142.02it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cc(OCc2ccccc2)cc(C)c1NC(=O)NC(=N)N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES Cc1cc(O)cc(C)c1NC(=O)NC(=N)N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 40%|█████████████████████████████▎ | 129626/322976 [20:19<23:36, 136.51it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCCCCCCN(CCCNC(=N)NC#N)C(=N)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 40%|█████████████████████████████▎ | 129768/322976 [20:20<27:01, 119.18it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(N=C(NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CO)c1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 40%|█████████████████████████████▌ | 130659/322976 [20:27<29:56, 107.02it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Clc1nc(Cl)nc(Nc2ccc(OCC(COc3ccc(Nc4nc(Cl)nc(Cl)n4)cc3)(COc3ccc(Nc4nc(Cl)nc(Cl)n4)cc3)COc3ccc(Nc4nc(Cl)nc(Cl)n4)cc3)cc2)n1: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n", + "Error processing SMILES CCCCCCCCNc1nc(NCCCCCCCC)nc(Nc2ccc(OCC(COc3ccc(Nc4nc(NCCCCCCCC)nc(NCCCCCCCC)n4)cc3)(COc3ccc(Nc4nc(NCCCCCCCC)nc(NCCCCCCCC)n4)cc3)COc3ccc(Nc4nc(NCCCCCCCC)nc(NCCCCCCCC)n4)cc3)cc2)n1: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 41%|█████████████████████████████▌ | 130874/322976 [20:29<25:28, 125.67it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCCNC(=N)NC(=N)Nc1cnc2ccccc2c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 41%|█████████████████████████████▋ | 131140/322976 [20:31<24:23, 131.04it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)NC(=Nc1cc(F)cc(F)c1)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 41%|█████████████████████████████▋ | 131556/322976 [20:34<28:45, 110.92it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=P(OCCSCc1ccccc1)(N(CCCl)CCCl)N(CCCl)CCCl: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 41%|█████████████████████████████▋ | 131618/322976 [20:34<29:20, 108.73it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N=C(NCCCCN)N(Cc1ccc(F)cc1)C(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 41%|█████████████████████████████▊ | 132166/322976 [20:39<19:27, 163.38it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC[N+](CC)(CC)S(=O)(=O)NC(=O)OC: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 41%|██████████████████████████████ | 133174/322976 [20:46<24:11, 130.74it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)CCC(C[PH](=O)OC(C)(C)C)C(=O)OC(C)(C)C: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 41%|██████████████████████████████▏ | 133462/322976 [20:49<28:05, 112.46it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)CC(=O)N1CCC[C@H](COc2cccc(NS(N)(=O)=O)c2C#N)C1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 41%|██████████████████████████████▋ | 133929/322976 [20:53<32:26, 97.14it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccc(N=C(NC#N)Oc2ccccc2)cc1OC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 42%|██████████████████████████████▎ | 134059/322976 [20:54<24:23, 129.06it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1[nH]cnc1CSCCNC(=S)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 42%|██████████████████████████████▍ | 134464/322976 [20:57<24:30, 128.19it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=C(N)NC(=N)NCc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 42%|██████████████████████████████▌ | 135079/322976 [21:01<23:02, 135.92it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)OCC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 42%|██████████████████████████████▌ | 135444/322976 [21:04<21:49, 143.23it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)O[PH](=O)CC1=CC(NC(=O)OC(C)(C)C)CC1: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n", + "Error processing SMILES CC(C)O[PH](=O)C[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 42%|██��███████████████████████████▋ | 135923/322976 [21:08<23:03, 135.16it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(NS(C)(=O)=O)S(C)(=O)=O: Failure: \"Unable to prioritize a base chain in this set; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 42%|██████████████████████████████▊ | 136202/322976 [21:10<21:11, 146.85it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=C(N)NC(=N)Nc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 42%|██████████████████████████████▊ | 136395/322976 [21:12<21:16, 146.18it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)C(=S)SSC(=S)N(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 42%|██████████████████████████████▉ | 136722/322976 [21:14<23:03, 134.63it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNC(=O)CSCCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 42%|██████████████████████████████▉ | 136801/322976 [21:14<22:47, 136.17it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=N)N(OCCOc1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)[C@H]3CC[C@H](N4CCCC4=O)CC3)c2c1)C(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 42%|██████████████████████████████▉ | 137030/322976 [21:16<27:21, 113.30it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CN(C)S(=O)(=O)Nc1ccc2cc(Cl)c3ncc(-c4cnn(C)c4)cc3c(=O)c2c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 43%|███████████████████████████████ | 137585/322976 [21:21<21:10, 145.95it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CSC(=NC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 43%|███████████████████████████████▎ | 138698/322976 [21:30<28:36, 107.34it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=S)Nc1ccc(Cl)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 43%|███████████████████████████████▍ | 139012/322976 [21:32<20:29, 149.65it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1cc(C#N)ccc1NS(=O)(=O)Nc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES N#Cc1ccc(NS(=O)(=O)Nc2ccccc2)c(O)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 43%|███████████████████████████████▍ | 139092/322976 [21:33<21:09, 144.80it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCC(C)(C)c1nc2cc(NS(=O)(=O)N(C)C)ccc2n1CC1CCCCC1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[15:06:31] Explicit valence for atom # 2 C, 5, is greater than permitted | 139842/322976 [21:38<26:30, 115.17it/s]\n", + " 43%|███████████████████████████████▋ | 140130/322976 [21:41<23:05, 132.01it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)c1ccc(C#CC2(O)c3sc4ccccc4c3C(O)(C#Cc3ccc(C(C)(C)C)cc3)c3sc4ccccc4c32)cc1: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n", + "Error processing SMILES CC(C)(C)c1ccc(C#Cc2c3sc4ccccc4c3c(C#Cc3ccc(C(C)(C)C)cc3)c3sc4ccccc4c23)cc1: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 44%|████████████████████████████████▏ | 142324/322976 [21:58<24:37, 122.29it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=N)NC(=O)COCc1nc2ccccn2c1C#Cc1ccc(F)cc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 44%|████████████████████████████████▏ | 142429/322976 [21:59<21:17, 141.28it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1cc(Br)ccn1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 44%|████████████████████████████████▎ | 143068/322976 [22:04<22:51, 131.14it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccn2nc([C@H](C)Nc3ncnc4c3c(-c3cc(NS(N)(=O)=O)cc5[nH]ccc35)cn4COCC[Si](C)(C)C)n(-c3ccccc3)c(=O)c12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(NS(N)(=O)=O)cc6[nH]ccc56)c34)n(-c3ccccc3)c(=O)c12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 44%|████████████████████████████████▎ | 143167/322976 [22:04<20:15, 147.97it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 45%|████████████████████████████████▋ | 144384/322976 [22:14<23:01, 129.31it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc4)c3Cl)c2n1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 45%|████████████████████████████████▋ | 144551/322976 [22:15<20:20, 146.16it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=NCc1cccc(O)c1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 45%|████████���███████████████████████▋ | 144749/322976 [22:16<21:34, 137.70it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1ncccc1Br: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 45%|████████████████████████████████▋ | 144811/322976 [22:17<22:04, 134.54it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCSC1([N+](=O)[O-])C=CC(=N)C(NC(=S)NC(=O)OC)=C1Cc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 45%|████████████████████████████████▊ | 145087/322976 [22:18<18:58, 156.25it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccccc1Oc1c(NS(=O)(=O)Nc2ccc(C(C)C)cc2)nc(-c2ccncc2)nc1OCCOc1ncccn1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 45%|█████████████████████████████████ | 146425/322976 [22:29<19:57, 147.43it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)N[C@@H]1CCN(c2ccc(N/C(=N\\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)C1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 45%|█████████████████████████████████▏ | 146583/322976 [22:30<21:32, 136.46it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCOc1cccc(NS(N)(=O)=O)c1C#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 46%|█████████████████████████████████▍ | 148082/322976 [22:41<21:41, 134.41it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCCNC(=N)NC(=N)NCc1ccc(Cl)c(Cl)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 46%|█████████████████████████████████▌ | 148463/322976 [22:44<22:25, 129.71it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccnc(-c2ccc(Cl)c(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 46%|█████████████████████████████████▉ | 150055/322976 [22:56<23:07, 124.64it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=Nc1cccc(-c2ncccc2C#N)c1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 47%|██████████████████████████████████ | 150658/322976 [23:00<19:40, 146.03it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO: Failure: \"Unable to name phanes/porphyrins etc.; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 47%|██████████████████████████████████▌ | 150688/322976 [23:01<49:43, 57.74it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O: Failure: \"Unable to name phanes/porphyrins etc.; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 47%|██████████████████████████████████▏ | 151369/322976 [23:06<20:30, 139.41it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N[C@H]2CC[C@H](NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)cc1OC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 47%|██████████████████████████████████▍ | 152515/322976 [23:15<22:43, 125.04it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1F: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 48%|██████████████████████████████████▊ | 154248/322976 [23:28<21:22, 131.51it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1cccc(-c2ccsc2)n1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 48%|██████████████████████████████████▉ | 154531/322976 [23:30<17:45, 158.12it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=NCCCCCCCCN)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 48%|███████████████████████████████████ | 154884/322976 [23:33<19:01, 147.28it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cccnc1-c1cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 48%|███████████████████████████████████ | 155033/322976 [23:34<20:44, 134.94it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=Nc1cccc(-c2ncccc2CO[Si](C)(C)C(C)(C)C)c1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 48%|███████████████████████████████████ | 155328/322976 [23:36<20:08, 138.68it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1cc(Nc2nc(Cl)nc(N(C)S(=O)(=O)N(C)C)c2Cl)n[nH]1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N(C)S(=O)(=O)N(C)C)c2Cl)n[nH]1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 48%|███████████████████████████████████▏ | 155728/322976 [23:39<21:59, 126.76it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)O[AlH-](OC(C)(C)C)OC(C)(C)C: Failure: \"Unable to name this structure with multiple fragments; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 48%|███████████████████████████████████▏ | 155877/322976 [23:40<21:29, 129.55it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCSc1ccc(NC(=S)NC(=O)OC)c(N)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CCSc1ccc(NC(=S)NC(=O)OC)c(NC(=O)CN(C)C)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 48%|███████████████████████████████████▎ | 156393/322976 [23:45<19:05, 145.40it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C[C@@H](NC(=O)[C@H](CCCNC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 49%|████████████████████████████████████ | 157273/322976 [23:52<28:49, 95.81it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)Nc1cnn2c1NCC2: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 49%|███████████████████████████████████▊ | 158568/322976 [24:01<20:44, 132.15it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)[Si](C#CC1(O)c2sc3ccccc3c2C(O)(C#C[Si](C(C)C)(C(C)C)C(C)C)c2sc3ccccc3c21)(C(C)C)C(C)C: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n", + "Error processing SMILES CC(C)[Si](C#Cc1c2sc3ccccc3c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2sc3ccccc3c12)(C(C)C)C(C)C: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 49%|███████████████████████████████████▉ | 158933/322976 [24:04<21:06, 129.50it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=C(N)NC(=O)N[N+](=O)[O-]: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 49%|████████████████████████████████████ | 159712/322976 [24:10<18:31, 146.82it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nn2cccc2)n1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nn2cccc2Br)n1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 49%|████████████████████████████████████ | 159815/322976 [24:11<21:36, 125.81it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=C(N)NC(=N)N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 50%|████████████████████████████████████▌ | 161614/322976 [24:25<22:13, 120.97it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCCCCCNC(=N)NC(=N)NCCc1ccc(OC)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 50%|████████████████████████████████████▋ | 162232/322976 [24:31<18:31, 144.66it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=S)Nc1ccc(C#N)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 50%|████████████████████████████████████▊ | 162642/322976 [24:34<19:27, 137.36it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CSC(=NCCSCc1nccs1)NC#N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CCNC(=NCCSCc1nccs1)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 50%|████████████████████████████████████▊ | 162945/322976 [24:36<15:41, 169.99it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN=C(NC#N)NCCSCC(Cl)C(C)=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 50%|████████████████████████████████████▊ | 163004/322976 [24:36<14:47, 180.16it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCO[PH](=O)CP(=O)(OCC)OCC: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 51%|█████████████████████████████████████ | 163808/322976 [24:43<22:30, 117.87it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=NC2(CO1)c1cc(-c3cncc(Br)c3)ccc1OC1(CCC1)C21COC1: Failure: \"Unable to name branched polyspiro ring structures containing polycyclic ring systems; failed\" in GetName()\n", + "Error processing SMILES NC1=NC2(CO1)c1cc(-c3cncc(C#CC4CC4)c3)ccc1OC1(CCC1)C21COC1: Failure: \"Unable to name branched polyspiro ring structures containing polycyclic ring systems; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 51%|█████████████████████████████████████▍ | 165387/322976 [24:55<21:10, 124.03it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCC(NS(=O)(=O)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1)OCc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 51%|█████████████████████████████████████▍ | 165601/322976 [24:56<17:38, 148.68it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)S(=O)(=O)Nc1ccc2c(c1)CC(=O)N2: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 51%|█████████████████████████████████████▌ | 166276/322976 [25:01<17:03, 153.07it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNC(=N)NC(=N)Nc1cc(C)on1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 52%|█████████████████████████████████████▌ | 166335/322976 [25:02<21:28, 121.61it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[15:09:55] Explicit valence for atom # 15 C, 5, is greater than permitted | 166397/322976 [25:02<20:42, 126.01it/s]\n", + " 52%|█████████████████████████████████████▊ | 167284/322976 [25:09<17:02, 152.34it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNC(=S)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 52%|█████████████████████████████████████▊ | 167407/322976 [25:10<19:28, 133.19it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccnc(-c2cc(N(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)cc(N(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)c2C)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 52%|█████████████████████████████████████▉ | 167900/322976 [25:14<18:44, 137.89it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=S)Nc1ccc(F)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 52%|██████████████████████████████████████▏ | 168766/322976 [25:20<17:51, 143.97it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNS(=O)(=O)N(C)OC: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 53%|██████████████████████████████████████▎ | 169703/322976 [25:27<21:05, 121.13it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CO[PH](=O)CC(CCc1ccccc1)C(=O)OCc1ccccc1: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 53%|██████████████████████████████████████▌ | 170355/322976 [25:32<18:45, 135.64it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cn1cc(-c2cc/c(=N\\NC(=O)OC(C)(C)C)n(C(=O)C(F)(F)c3ccc4ncccc4c3)n2)cn1: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 53%|██████████████████████████████████████▌ | 170740/322976 [25:34<16:10, 156.93it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NC(=S)N=C(N)N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 53%|██████████████████████████████████████▋ | 170903/322976 [25:36<22:35, 112.19it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O: Failure: \"Unable to name multiply esterified polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 53%|███���██████████████████████████████████▋ | 171386/322976 [25:39<17:18, 145.93it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC1(C)CC=C(c2cc(-c3nnnn3[Sn](C)(C)C)ccc2N)CC1: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 53%|██████████████████████████████████████▊ | 171873/322976 [25:43<15:50, 159.04it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cc(NC(=N)NC(=N)N)no1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 54%|███████████████████████████████████████▌ | 175168/322976 [26:07<17:52, 137.75it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)c1ccc(/C=C\\c2ccc(/C=C/c3ccc(C(=O)OC(C)(C)C)cc3)cc2)cc1: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n", + "Error processing SMILES O=C(O)c1ccc(/C=C\\c2ccc(/C=C/c3ccc(C(=O)O)cc3)cc2)cc1: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 54%|███████████████████████████████████████▋ | 175845/322976 [26:12<18:45, 130.69it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccc([C@@H](C)NC(=O)[C@@H](CCCNC(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)cc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 54%|███████████████████████████████████████▊ | 175936/322976 [26:12<17:47, 137.79it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=c1c[n+](CCSC2CCCCC2)[n-]o1: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n", + "Error processing SMILES O=c1o[n-][n+](CCSC2CCCCC2)c1Br: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 54%|███████████████████████████████████████▊ | 176001/322976 [26:13<17:03, 143.60it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES [Se-][Se-]: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 55%|███████████████████████████████████████▉ | 176553/322976 [26:17<17:30, 139.44it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccc(-c2cc(C)ccn2)cc1N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 55%|███████████████████████████████████████▉ | 176706/322976 [26:18<16:46, 145.28it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCc1cc([N+](=O)[O-])cc(CC)c1NC(=O)NC(=N)NC: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CCc1cc(N)cc(CC)c1NC(=O)NC(=N)NC: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CCC(c1ccc(C(F)(F)F)nc1)S([O-])=NC#N: Failure: \"Diff: 14\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 55%|█████████████████���█████████████████████▉ | 176919/322976 [26:19<17:13, 141.33it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1nc(-c2cc(C(C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c2ncn(C3CCCCO3)c2n1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 56%|████████████████████████████████████████▌ | 179432/322976 [26:39<17:35, 135.97it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=c1c2ccc[nH]c-2nc2cnccc2/c1=N/O: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 56%|████████████████████████████████████████▋ | 179943/322976 [26:43<18:41, 127.56it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccc(NP(=O)(Nc2ccc(OC)cc2)N2CCC[C@H](N)C2=O)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 56%|████████████████████████████████████████▋ | 180265/322976 [26:45<17:29, 135.92it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)S(=O)(=O)NCCN: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CN(C)S(=O)(=O)NCCN=Cc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 56%|████████████████████████████████████████▊ | 180776/322976 [26:50<18:06, 130.91it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=C(N)NC(=N)Nc1ccc(F)cc1F: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 56%|████████████████████████████████████████▉ | 181171/322976 [26:52<18:20, 128.88it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=S(=O)(NCCN1CCCC1)NCc1ccc(Cl)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 57%|█████████████████████████████████████████▎ | 182685/322976 [27:04<17:00, 137.46it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1cccc(Br)n1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 57%|█████████████████████████████████████████▎ | 183020/322976 [27:06<16:01, 145.53it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccnc(-c2cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc2C)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 57%|█████████████████████████████████████████▍ | 183350/322976 [27:09<16:35, 140.24it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)[Si](C)(C)Oc1ccccc1CC([SiH3])(Cc1ccccc1O[Si](C)(C)C(C)(C)C)Cc1ccccc1O[Si](C)(C)C(C)(C)C: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 57%|█████████████████████████████████████████▍ | 183438/322976 [27:10<18:15, 127.37it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)NC(=S)Nc1ccc(SC(N)=O)cc1[N+](=O)[O-]: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES COC(=O)NC(=S)Nc1ccc(SC(N)=O)cc1N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 57%|█████████████████████████████████████████▌ | 183809/322976 [27:12<14:44, 157.30it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)S(=O)(=O)NCc1csc2cncn12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[15:12:05] Explicit valence for atom # 6 C, 5, is greater than permitted | 183861/322976 [27:12<15:46, 146.95it/s]\n", + " 57%|█████████████████████████████████████████▊ | 185130/322976 [27:22<16:17, 141.02it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCNC(=O)N=C(NC(=O)NCC)SC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 57%|█████████████████████████████████████████▉ | 185631/322976 [27:26<16:06, 142.08it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)c1cc2c(cc1-c1ccccc1)=Cc1c(C3C=CC=C3)c(-c3ccccc3)c(C(C)(C)C)c(=C(Cc3ccccc3)c3ccc(Cl)cc3)c1=2: Failure: \"Unable to formulate suffix for substituent name\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 57%|█████████████████████████████████████████▍ | 185668/322976 [27:32<3:01:57, 12.58it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCOP(=O)(OCCCC)c1cc(-c2cc(P(=O)(OCCCC)OCCCC)c(-c3ccc(-c4ccc(-c5sc(-c6cc(P(=O)(OCCCC)OCCCC)c(-c7ccc(-c8ccc(-c9sc(-c%10cc(P(=O)(OCCCC)OCCCC)c(-c%11cccs%11)s%10)cc9P(=O)(OCCCC)OCCCC)s8)s7)s6)cc5P(=O)(OCCCC)OCCCC)s4)s3)s2)sc1-c1cccs1: Failure: \"Unable to name due to a timeout; too complex\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 58%|██████████████████████████████████████████▏ | 186632/322976 [27:40<17:40, 128.59it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)c1ccc(NS(=O)(=O)N(C)C)c(Oc2ccc(F)cc2F)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES NC(=S)NC(=S)Nc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 58%|██████████████████████████████████████████▎ | 187051/322976 [27:43<18:00, 125.81it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C#Cc1cccc2sc3c(c12)C(O)([Si](C)(C)C)c1sc2ccccc2c1C3(O)[Si](C)(C)C: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n", + "Error processing SMILES C#Cc1cccc2sc3c([Si](C)(C)C)c4c(sc5ccccc54)c([Si](C)(C)C)c3c12: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 58%|██████████████████████████████████████████▎ | 187132/322976 [27:44<18:36, 121.68it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCC(CC)(C(=O)OC(C)(C)C)P(=O)=O: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 58%|██████████████████████████████████████████▍ | 187778/322976 [27:49<18:35, 121.24it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCO[PH](=O)COS(=O)(=O)c1ccc(C)cc1: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 58%|██████████████████████████████████████████▍ | 188012/322976 [27:52<22:07, 101.65it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccnc(-c2ccc(C)c(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 59%|██████████████████████████████████████████▉ | 189742/322976 [28:06<17:11, 129.15it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(/C=N/N=C(N)N)=N\\N=C(N)N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 59%|███████████████████████████████████████████▏ | 190980/322976 [28:15<14:34, 150.96it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NC(=O)NC(=O)OCC(N)Cc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 59%|███████████████████████████████████████████▎ | 191556/322976 [28:19<12:48, 170.99it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=S)Nc1ccc([N+](=O)[O-])cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 60%|███████████████████████████████████████████▍ | 192314/322976 [28:25<16:22, 133.00it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCC(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](c6ccoc6)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n", + "Error processing SMILES CCOC(=S)[SH-]c1ccc(C(F)(F)F)nc1: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 60%|███████████████████████████████████████████▌ | 192462/322976 [28:26<14:05, 154.42it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=N)NC(=O)OC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 60%|███████████████████████████████████████████▉ | 194642/322976 [28:42<16:09, 132.38it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CSC(SC)=[S+]C: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 61%|████████████████████████████████████████████▎ | 195945/322976 [28:51<15:22, 137.70it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=[PH](O)OP(=O)(O)O[PH](=O)O: Failure: \"Unable to name polyanhydrides in this release; failed\" in GetName()\n", + "Error processing SMILES O=[PH]([O-])OP(=O)([O-])O[PH](=O)[O-]: Failure: \"Unable to name anionic anhydrides in this release; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 61%|████████████████████████████████████████████▊ | 197992/322976 [29:06<13:38, 152.61it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=N)NC(=O)NC(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 61%|████████████████████████████████████████████▊ | 198067/322976 [29:06<12:14, 170.08it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)NC(=S)Nc1ccc(S(C)=O)cc1[N+](=O)[O-]: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES COC(=O)NC(=S)Nc1ccc(S(C)=O)cc1N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 61%|████████████████████████████████████████████▊ | 198119/322976 [29:07<13:46, 151.10it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1cccc(C(F)(F)F)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES C[SH-]C(=Nc1nc2ccccc2s1)[SH-]C: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 61%|████████████████████████████████████████████▊ | 198402/322976 [29:09<15:46, 131.55it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cn2cc(-c3ccc4c(c3)C3(COC(N)=N3)C3(COC3)C3(CCC3)O4)ccc2n1: Failure: \"Unable to name branched polyspiro ring structures containing polycyclic ring systems; failed\" in GetName()\n", + "Error processing SMILES Cc1cn2c(n1)CCC(c1ccc3c(c1)C1(COC(N)=N1)C1(COC1)C1(CCC1)O3)C2: Failure: \"Unable to name branched polyspiro ring structures containing polycyclic ring systems; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 62%|█████████████████████████████████████████████▎ | 200220/322976 [29:22<13:59, 146.23it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(CCCCCNC(=O)C(F)(F)F)N1Cc2ccccc2C#Cc2ccccc21: Failure: \"Unable to name rings with triple bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 62%|█████████████████████████████████████████████▌ | 201334/322976 [29:30<17:23, 116.59it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccccc1S(=O)(=O)N(c1cc(C)cc(OCC#N)c1)C(C)(C)P(=O)=O: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n", + "Error processing SMILES COc1ccccc1S(=O)(=O)N(c1cc(C)cc(OCCN)c1)C(C)(C)P(=O)=O: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 63%|█████████████████████████████████████████████▋ | 201907/322976 [29:35<13:37, 148.08it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCNC(=NC(C)C)NC(=N)N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 63%|█████████████████████████████████████████████▊ | 202891/322976 [29:42<13:38, 146.77it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES OB(O)n1cccn1: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 63%|█████████████████████████████████████████████▉ | 203246/322976 [29:45<14:07, 141.25it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOP(=O)(C(Br)NC(=O)OC(C)(C)C)C(Br)NC(=O)OC(C)(C)C: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 63%|█████████████████████████████████████████████▉ | 203511/322976 [29:47<12:35, 158.23it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)CC(C)(C)OOC(C)(C)C#CC(C)(C)OOC(C)(C)CC(C)=O: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 63%|██████████████████████████████████████████████ | 203799/322976 [29:49<11:51, 167.39it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1cc(NS(=O)(=O)N(C)C)cc(-c2cn(COCC[Si](C)(C)C)c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES COc1cc(NS(=O)(=O)N(C)C)cc(-c2c[nH]c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 63%|██████████████████████████████████████████████▏ | 204099/322976 [29:51<11:39, 169.85it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CS(=O)(=O)NN(CCCl)S(C)(=O)=O: Failure: \"Unable to prioritize a base chain in this set; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[15:14:53] Explicit valence for atom # 18 C, 5, is greater than permitted | 205476/322976 [30:00<11:53, 164.74it/s]\n", + " 64%|██████████████████████████████████████████████▌ | 206154/322976 [30:06<15:30, 125.59it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC[Ga]1N(C)CCN1C: Failure: \"Unsupported inorganic complex; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 64%|██████████████████████████████████████████████▋ | 206571/322976 [30:09<12:46, 151.81it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNP(=O)(NC)N1CCC[C@H](N)C1=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 64%|███████████████████████████████████████████████▎ | 206704/322976 [30:10<20:02, 96.69it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(CN(C)S(N)(=O)=O)OC: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 64%|██████████████████████████████████████████████▊ | 206945/322976 [30:13<17:29, 110.59it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)CC(C[PH](=O)OCCc1ccc(Cc2ccccc2)cc1)C(=O)OCc1ccccc1: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n", + "Error processing SMILES CC(C)CC(C[PH](=O)OCCc1ccc(Cc2ccccc2)cc1)C(=O)ON1C(=O)CCC1=O: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 64%|███████████████████████████████████████████████ | 208176/322976 [30:24<16:26, 116.38it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1ncc(C2CC2)cc1Br: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 64%|███████████████████████████████████████████████ | 208268/322976 [30:25<17:38, 108.35it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=Nc1cccnc1)NCCOc1ccc(Cl)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 65%|███████████████████████████████████████████████▍ | 210116/322976 [30:43<15:53, 118.34it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=N)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(OCCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3F)n2-c2ccc(F)cc2)ccc1Cl: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 65%|███████████████████████████████████████████████▌ | 210402/322976 [30:45<16:24, 114.33it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNC(=O)[C@H]1CCCN1c1ccc(N/C(=N\\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 65%|████████████████████████████████████████████████▎ | 210939/322976 [30:50<19:10, 97.34it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccc(C(=O)N(C)Cc2[nH]c3cc(C(=O)O)ccc3c2-c2c#cc3c(c2)CCCCC3)cc1: Failure: \"Unable to name rings with triple bonds\" in GetName()\n", + "Error processing SMILES CCOC(=O)Cn1c(CN(C)C(=O)c2ccc(OC)cc2)c(-c2c#cc3c(c2)CCCCC3)c2ccc(C(=O)O)cc21: Failure: \"Unable to name rings with triple bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 66%|████████████████████████████████████████████████▏ | 212933/322976 [31:08<13:51, 132.33it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cccc(CNC2=c3ccc4c5c([nH]c(=O)c-5c3N(C)C=C2)=CCN4c2ccc(F)cc2)n1: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 66%|████████████████████████████████████████████████▏ | 213364/322976 [31:11<14:17, 127.84it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN1C=CC(NC(=O)Cc2ccc(Cl)cc2F)=c2ccc3c4c([nH]c(=O)c-4c21)=CCN3c1ccc(F)cc1: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 66%|████████████████████████████████████████████████▏ | 213429/322976 [31:11<16:48, 108.67it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C([NH2+][O-])C1(c2ccc(F)cc2)CCN(Cc2ccccc2)CC1: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 66%|████████████████████████████████████████████████▏ | 213471/322976 [31:12<14:35, 125.14it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CSC(=NCCSCc1csc(NC(=N)N)n1)NC#N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES N#CNC(=NCC(O)c1cccc(O)c1)NCCSCc1csc(NC(=N)N)n1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 66%|████████████████████████████████████████████████▍ | 214194/322976 [31:17<12:17, 147.47it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CN(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 67%|████████████████████████████████████████████████▋ | 215319/322976 [31:27<14:47, 121.36it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@H](C(=O)OCCOC(=O)C(C)C)[PH](=O)Oc1ccccc1: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 67%|█████████████████████████████████████████████████▍ | 215530/322976 [31:30<30:15, 59.20it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cccc(C)c1C1(O)c2cc3c(Sc4ccc(C(C)(C)C)cc4)c(Sc4ccc(C(C)(C)C)cc4)c(Sc4ccc(C(C)(C)C)cc4)c(Sc4ccc(C(C)(C)C)cc4)c3cc2C(O)(c2c(C)cccc2C)c2cc3c(Sc4ccc(C(C)(C)C)cc4)c4cc5c(cc4c(Sc4ccc(C(C)(C)C)cc4)c3cc21)C(O)(c1c(C)cccc1C)c1cc2c(Sc3ccc(C(C)(C)C)cc3)c(Sc3ccc(C(C)(C)C)cc3)c(Sc3ccc(C(C)(C)C)cc3)c(Sc3ccc(C(C)(C)C)cc3)c2cc1C5(O)c1c(C)cccc1C: Failure: \"Unable to recursively name ring fusions; failed\" in GetName()\n", + "Error processing SMILES c1ccc2cc3cc4cc5cc6cc7cc8cc9ccccc9cc8cc7cc6cc5cc4cc3cc2c1: Failure: \"Unable to recursively name ring fusions; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 67%|████████████████████████████████████████████████▊ | 215981/322976 [31:33<16:36, 107.35it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(N)=O: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 67%|█████████████████████████████████████████████████ | 216978/322976 [31:42<14:42, 120.14it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1cc(NC(=O)Nc2cccc(N=C(N)NC#N)c2)ccc1-c1cnco1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 68%|█████████████████████████████████████████████████▎ | 218268/322976 [31:53<16:09, 107.98it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN1CCC(CCCN(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 68%|█████████████████████████████████████████████████▌ | 219226/322976 [32:02<13:25, 128.84it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CSC(=NC(=O)c1cc2c(s1)-c1ccc(Br)cc1OCC2)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 68%|█████████████████████████████████████████████████▉ | 221134/322976 [32:18<14:12, 119.42it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CSC(=NCCSCc1nc[nH]c1C)NC#N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES Cc1[nH]cnc1CSCCN=C(NC#N)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 69%|██████████████████████████████████████████████████ | 221436/322976 [32:21<13:58, 121.03it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES O=C(N=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 69%|██████████████████████████████████████████████████▏ | 221973/322976 [32:25<14:05, 119.51it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C=CCN/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES Cc1cc(OCc2ccccc2)c([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Cc1ccc(/C=C/CNC(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)cc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 69%|██████████████████████████████████████████████████▎ | 222426/322976 [32:29<14:08, 118.45it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS: Failure: \"Unable to name multiply esterified polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 69%|██████████████████████████████████████████████████▎ | 222796/322976 [32:32<14:47, 112.88it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccc(F)cc1CC(=O)NC1=c2ccc3c4c([nH]c(=O)c-4c2N(C)C=C1)=CCN3c1ccc(F)cc1: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 69%|██████████████████████████████████████████████████▌ | 223765/322976 [32:40<12:17, 134.46it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)S(=O)(=O)N=Cc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 69%|██████████████████████████████████████████████████▋ | 224067/322976 [32:43<12:17, 134.17it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)Nc1c(Cl)cc(CN/C(N)=N\\C(=O)OC(C)(C)C)cc1Cl: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 69%|███████████████████████████████████████████████████▍ | 224366/322976 [32:45<18:39, 88.12it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(Cl)c1cc2c(F)c(F)c1OCO2: Failure: \"Unable to name aromatic bridged ring systems; failed\" in GetName()\n", + "Error processing SMILES CON(C)C(=O)c1cc2c(F)c(F)c1OCO2: Failure: \"Unable to name aromatic bridged ring systems; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 70%|██████████████████████████████████████████████████▉ | 225465/322976 [32:55<13:31, 120.13it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(CCNS(=O)(=O)Nc1nc2ccccc2nc1OC(c1cccnc1)C(F)(F)F)OCC: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES O=CCCNS(=O)(=O)Nc1nc2ccccc2nc1OC(c1cccnc1)C(F)(F)F: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CCCSC1(OC)C=CC(=N)C(NC(=S)NC(=O)OC)=C1Cc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 71%|███████████████████████████████████████████████████▌ | 228073/322976 [33:17<12:17, 128.74it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C#Cc1cccc2sc3c(c12)C(O)([Si](CC)(CC)CC)c1sc2ccccc2c1C3(O)[Si](CC)(CC)CC: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n", + "Error processing SMILES C#Cc1cccc2sc3c([Si](CC)(CC)CC)c4c(sc5ccccc54)c([Si](CC)(CC)CC)c3c12: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 71%|████████████████████████████████████████████████████▍ | 228855/322976 [33:24<17:01, 92.17it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(c1cccnc1)N(c1ccc(Cl)cc1)S(=O)(=O)N(C)C: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 71%|████████████████████████████████████████████████████ | 230472/322976 [33:38<09:38, 159.90it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=O)Cl: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CC(C)(C)OC(=O)NC(=O)NCCON1C(=O)c2ccccc2C1=O: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 71%|████████████████████████████████████████████████████ | 230605/322976 [33:39<10:19, 149.20it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=NCCc1ccc(O)cc1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 72%|████████████████████████████████████████████████████▎ | 231354/322976 [33:44<11:34, 131.95it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)NC(=NS(=O)(=O)NCc1ccccc1)OC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 72%|████████████████████████████████████████████████████▎ | 231583/322976 [33:47<12:59, 117.28it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES [Li][AlH][SeH]: Failure: \"Unable to name this structure with multiple fragments; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 72%|████████████████████████████████████████████████████▍ | 231875/322976 [33:49<10:30, 144.39it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=S(=O)([O-])OOS(=O)(=O)O: Failure: \"Molecule with no substituents should contain all atoms in the base group\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 72%|████████████████████████████████████████████████████▋ | 232868/322976 [33:56<11:47, 127.37it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)NC(=S)Nc1ccc(SC#N)cc1N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES COC(=O)NC(=S)Nc1ccc(SC#N)cc1NC(=O)CN(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 72%|████████████████████████████████████████████████████▋ | 233236/322976 [33:59<10:46, 138.71it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=C(NC(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C1CCC(CCN2CCN(c3ccccc3)CC2)CC1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 73%|████████████████████████████████████████████████████▉ | 234195/322976 [34:06<09:04, 162.97it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCNC(=N)NC(=O)Nc1ccccc1C: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 74%|█████████████████████████████████████████████████████▊ | 238172/322976 [34:35<10:08, 139.36it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=C(NCCc1c[nH]cn1)NC(N)=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[15:19:39] Explicit valence for atom # 7 C, 5, is greater than permitted | 239660/322976 [34:47<09:43, 142.73it/s]\n", + " 74%|██████████████████████████████████████████████████████▎ | 240271/322976 [34:52<08:57, 153.89it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cccc(NS(N)(=O)=O)c1C#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 74%|██████████████████████████████████████████████████████▎ | 240370/322976 [34:53<10:03, 136.86it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1nc(OC)cc(OC)n1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 75%|███████████████████████████████████████████████��██████▍ | 240936/322976 [34:56<11:18, 120.93it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NCC(O)CNC(=O)[C@H](CCCNC(=N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CC(C)(C)OC(=O)NCC(O)CNC(=O)[C@@H](N)CCCNC(=N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 75%|██████████████████████████████████████████████████████▋ | 241855/322976 [35:03<11:24, 118.54it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Brc1cnc2c(c1)-c1nc3ccccn3c1CO2: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 75%|██████████████████████████████████████████████████████▊ | 242460/322976 [35:08<11:30, 116.57it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCSc1ccc(C(=N)CC)c(NC(=S)NC(=O)OC)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 75%|██████████████████████████████████████████████████████▊ | 242634/322976 [35:09<09:48, 136.53it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=P(OCCSCCO)(N(CCCl)CCCl)N(CCCl)CCCl: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 75%|███████████████████████████████████████████████████████ | 243799/322976 [35:17<07:58, 165.58it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)OCCOC(=O)[C@H]([PH](=O)Oc1ccccc1)C(C)(C)COS(=O)(=O)CCCNC(C)=O: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 76%|███████████████████████████████████████████████████████▏ | 244308/322976 [35:21<08:34, 152.95it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccnc(-c2ccc(C3OCCO3)c(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 76%|███████████████████████████████████████████████████████▎ | 244446/322976 [35:21<08:50, 148.07it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N=C(NCC(O)c1ccc(O)cc1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 76%|███████████████████████████████████████████████████████▎ | 244583/322976 [35:23<09:02, 144.46it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(CCNC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1)NC1CNC1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 76%|███████████████████████████████████████████████████████▎ | 244820/322976 [35:24<06:20, 205.15it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)c1c(C(=O)NC(=N)NC(=O)OC(C)(C)C)cnn1-c1ccc2ncccc2c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 76%|███████████████████████████████████████████████████████▌ | 245976/322976 [35:32<06:39, 192.94it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC[B-](CC)CC: Failure: \"Unable to name a structure containing charged atoms with non-standard valences; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 76%|███████████████████████████████████████████████████████▋ | 246480/322976 [35:35<10:01, 127.22it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=N)NC1CC1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 76%|███████████████████████████████████████████████████████▊ | 246667/322976 [35:37<12:24, 102.44it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8COCCCCS(=O)(=O)[O-])O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO: Failure: \"Unable to name phanes/porphyrins etc.; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 77%|███████████████████████████████████████████████████████▉ | 247457/322976 [35:42<08:47, 143.20it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cc2c(F)c(F)c1OCO2: Failure: \"Unable to name aromatic bridged ring systems; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 77%|████████████████████████████████████████████████████████ | 248050/322976 [35:47<09:00, 138.62it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NCCC[SH]=S(=O)(O)O: Failure: \"Naming atoms in non-standard valence states is not yet supported; too complex\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 77%|████████████████████████████████████████████████████████▏ | 248362/322976 [35:49<10:01, 124.02it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccc(C(=O)NN=C(N)N)c(F)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 77%|████████████████████████████████████████████████████████▏ | 248652/322976 [35:51<08:17, 149.50it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=[NH2+])Cn1c(=O)n2c3c(cccc31)N(C)C(=O)C2: Failure: \"Unsupported charge; failed\" in GetName()\n", + "Error processing SMILES CCOC(=O)NC(=S)OC1CCCCC1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 77%|████████████████████████████████████████████████████████▍ | 249650/322976 [35:57<08:16, 147.82it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=[N+]([O-])c1cccc(C#[N+][O-])c1: Failure: \"Unsupported charge; failed\" in GetName()\n", + "Error processing SMILES CCCCN=C(NCCCC)NC(=N)N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 77%|████████████████████████████████████████████████████████▍ | 249873/322976 [35:58<08:00, 152.02it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCSC1(C)C=CC(=N)C(NC(=S)NC(=O)OC)=C1Cc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 77%|████████████████████████████████████████████████████████▍ | 249955/322976 [35:59<08:46, 138.74it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNS(N)(=O)=O)O[C@H]2n1cnc2c(I)ncnc21: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNS(N)(=O)=O)O[C@H]2n1cnc2c(CCc3ccccc3)ncnc21: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 78%|████████████████████████████████████████████████████████▊ | 251364/322976 [36:09<07:22, 161.88it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNC(=NCCS)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 78%|████████████████████████████████████████████████████████▉ | 252106/322976 [36:13<07:28, 158.16it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CONC(=NC(=O)OC(C)(C)C)Nc1ccc(CCNC(=O)OC(C)(C)C)cc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 78%|█████████████████████████████████████████████████████████ | 252319/322976 [36:15<08:19, 141.34it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCS[C@@H]1NC(=O)[C@H]1CCCNC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 78%|█████████████████████████████████████████████████████████▏ | 252804/322976 [36:18<08:41, 134.60it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N=C(NCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CC(C)(C)OC(=O)N=C(NCCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3O)o1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 78%|█████████████████████████████████████████████████████████▎ | 253429/322976 [36:23<08:44, 132.63it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)O/N=c1\\cc(-c2cc3cccn3cn2)oc2ccc(CCCCOS(C)(=O)=O)cc12: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 79%|█████████████████████████████████████████████████████████▍ | 253903/322976 [36:27<08:27, 136.04it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(NC3CCC3)c1=O)N2: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 79%|██████████████████████████████████████████████████████████▎ | 254279/322976 [36:32<16:14, 70.53it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C[S-](C)C([S-])=NC#N: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 79%|█████████████████████████████████████████████████████████▌ | 254628/322976 [36:35<09:00, 126.36it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1cc(C#[N+][O-])ccc1OCCN1CCNC1=O: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 80%|██████████████████████████████████████████████████████████ | 256943/322976 [36:53<09:37, 114.38it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)NCc1csc2ccc(Br)cc12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 80%|██████████████████████████████████████████████████████████▎ | 257989/322976 [37:01<06:33, 165.29it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Clc1cccc([I+2])c1: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 80%|██████████████████████████████████████████████████████████▌ | 259360/322976 [37:11<08:51, 119.77it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCN(C)C(N)=NN=Cc1c[nH]c2ccc(OCc3ccccc3)cc12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CCCCCCCN(C)C(N)=NN=Cc1c[nH]c2ccc(O)cc12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 81%|██████████████████████████████████████████████████████████▉ | 260924/322976 [37:22<07:16, 142.00it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)NC(=S)Nc1ccc(N)cc1NC(=S)NC(=O)OC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES COC(=O)NC(=S)Nc1ccc(NC(C)=O)cc1NC(=S)NC(=O)OC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 81%|███████████████████████████████████████████████████████████▍ | 262806/322976 [37:35<07:14, 138.41it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)S(=O)(=O)N(C)c1cccc2cc(-c3nccs3)[nH]c12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 82%|███████████████████████████████████████████████████████████▋ | 264094/322976 [37:45<06:05, 160.95it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)N=C(N)OC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 82%|███████████████████████████████████████████████████████████▋ | 264333/322976 [37:46<06:12, 157.63it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(NCCCCC(O[PH](=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 82%|████████████████████████████████████████████████████████████ | 265730/322976 [37:56<06:00, 158.84it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNC(=NCCSCc1nc[nH]c1C)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 82%|████████████████████████████████████████████████████████████ | 265782/322976 [37:56<06:11, 154.07it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CSC(=NCCSCc1[nH]cnc1C)NC#N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES Cc1nc[nH]c1CSCCN=C(NC#N)NCCSCc1[nH]cnc1C: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 83%|████████████████████████████████████████████████████████████▏ | 266531/322976 [38:01<06:38, 141.73it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(OC(=O)OC(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)OC(=O)C1=CCS[C@@H]2CC(=O)N12: Failure: \"Unable to prioritize a base chain in this set; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 83%|████████████████████████████████████████████████████████████▎ | 266610/322976 [38:02<08:02, 116.74it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C[C@@H](NC(=O)[C@@H](CCCNC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)c1ccc(O)cc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES C[C@@H](NC(=O)[C@H](N)CCCNC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1ccc(O)cc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 83%|████████████████████████████████████████████████████████████▎ | 266715/322976 [38:03<07:56, 117.97it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1cc(Cl)cc(Cl)n1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 83%|████████████████████████████████████████████████████████████▎ | 267018/322976 [38:05<05:58, 156.30it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCN(CCCCC[C@H]1CC[C@H]([N+](C)([O-])S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)CCO[Si](C)(C)C(C)(C)C: Failure: \"Unsupported charge; failed\" in GetName()\n", + "Error processing SMILES CCN(CCO)CCCCC[C@H]1CC[C@H]([N+](C)([O-])S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 83%|███████████████████████████████��████████████████████████████▌ | 267769/322976 [38:10<07:04, 130.02it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)CCCCCCC(=O)Nc3ccc(S[C@@H]4O[C@H](COC(C)=O)[C@@H](O[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 83%|████████████████████████████████████████████████████████████▌ | 267951/322976 [38:12<06:07, 149.78it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C(=O)OC(C)(C)C)C(=NOCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CN(C(=O)OC(C)(C)C)C(=NOCCN)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 83%|████████████████████████████████████████████████████████████▌ | 268127/322976 [38:13<06:25, 142.35it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@H](C(=O)OCCOC(=O)OC(C)C)[PH](=O)Oc1ccccc1: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 83%|████████████████████████████████████████████████████████████▊ | 269109/322976 [38:20<06:13, 144.13it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccc(N=C(NC#N)Oc2ccccc2)c(OC)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 83%|████████████████████████████████████████████████████████████▊ | 269327/322976 [38:22<05:29, 162.71it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN=C(NC#N)NCCSCC(Cl)(Cl)C(C)=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 83%|████████████████████████████████████████████████████████████▉ | 269606/322976 [38:23<07:09, 124.30it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C[N+](C)([O-])C(=O)C(O)c1cncc(Br)c1: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 84%|█████████████████████████████████████████████████████████████ | 270070/322976 [38:27<06:15, 140.96it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)CN(NC(=O)c1ccccc1)C(=O)c1ccccc1: Failure: \"Unable to prioritize a base chain in this set; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 84%|█████████████████████████████████████████████████████████████▏ | 270451/322976 [38:29<04:58, 176.17it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)NCCCNc1nonc1-c1noc(=O)n1-c1cccc(C(F)(F)F)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 84%|█████████████████████████████████████████████████████████████▍ | 271823/322976 [38:39<05:19, 160.24it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNS(N)(=O)=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 84%|█████████████████████████████████████████████████████████████▍ | 272010/322976 [38:41<05:51, 144.94it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CONS(=O)(=O)N(C)C: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 85%|█████████████████████████████████████████████████████████████▋ | 273182/322976 [38:49<05:41, 145.72it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CC1=C(NS(N)(=O)=O)CCC1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 85%|██████████████████████████████████████████████████████████████ | 274337/322976 [38:57<06:14, 129.83it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=S)Nc1ccc(Cl)c(Cl)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 85%|██████████████████████████████████████████████████████████████▏ | 275292/322976 [39:04<06:11, 128.47it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNC(=S)N(C)C(=O)OC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 85%|██████████████████████████████████████████████████████████████▎ | 275685/322976 [39:07<06:32, 120.49it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N(CCCC12BBBBBBBC(BB1)B2)C(=O)OC(C)(C)C: Failure: \"Unable to name boron complexes; failed\" in GetName()\n", + "Error processing SMILES NCCCC12BBBBBBBC(BB1)B2: Failure: \"Unable to name boron complexes; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 85%|██████████████████████████████████████████████████████████████▍ | 275999/322976 [39:09<06:51, 114.28it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=Nc1cccc(-c2ncccc2[N+](=O)[O-])c1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 86%|██████████████████████████████████████████████████████████████▍ | 276189/322976 [39:11<04:56, 157.75it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n", + "Error processing SMILES CO[C@H]1C(=O)OC2OC34C(=O)O[C@@H]5C[C@@H](C(C)(C)C)[C@@]21[C@]53[C@H](O)C1OC(=O)[C@@H](C)[C@@]14O: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 86%|██████████████████████████████████████████████████████████████▌ | 276632/322976 [39:14<04:48, 160.60it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCC(=O)N1CCC[C@H](COc2cccc(NS(N)(=O)=O)c2C#N)C1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 86%|██████████████████████████████████████████████████████████████▌ | 276846/322976 [39:15<06:20, 121.20it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(Cl)OC(=O)OCC1c2ccccc2-c2ccccc21: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 86%|██████████████████████████████████████████████████████████████▊ | 278161/322976 [39:25<05:16, 141.71it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=S)SCC(=O)NC(C)(C)C(=O)NCCN(CCNC(=O)C(C)(C)NC(=O)CSC(=S)OCC)CCNC(=O)C(C)(C)NC(=O)CSC(=S)OCC: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 86%|███████████████████████████████████████████████████████████████ | 278735/322976 [39:29<05:54, 124.68it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1nncs1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1(C)CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCC#Cc1c(nc3ccccc3c1OCc1ccccc1)O2: Failure: \"Unable to name rings with triple bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 86%|███████████████████████████████████████████████████████████████ | 279117/322976 [39:32<06:14, 117.25it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(Cl)N(C(=O)Cl)c1ccc(Cl)cc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 87%|███████████████████████████████████████████████████████████████▏ | 279454/322976 [39:34<05:42, 127.25it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)N(C(=O)c1ccccc1)N(Cc1ccccc1)C(=O)c1ccccc1: Failure: \"Unable to prioritize a base chain in this set; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 87%|███████████████████████████████████████████████████████████████▎ | 280001/322976 [39:38<05:00, 142.79it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=[NH2+])c1ccccc1C: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 87%|███████████████████████████████████████████████████████████████▍ | 280750/322976 [39:45<04:10, 168.51it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=O)NCCON: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CC(C)(C)OC(=O)NC(=O)NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 87%|███████████████████████████████████████████████████████████████▌ | 280960/322976 [39:46<04:33, 153.89it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=Nc1cccc(-c2ncccc2N)c1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 87%|███████████████████████████████████████████████████████████████▌ | 281231/322976 [39:48<05:56, 117.19it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cccc(C)c1NC(=S)NC(=N)N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 88%|████████████████████████████████████████████████████████████████ | 283237/322976 [40:02<04:57, 133.50it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(NC(C[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)CC(O)(O)[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)OCc1ccccc1: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 88%|████████████████████████████████████████████████████████████████ | 283459/322976 [40:04<04:30, 145.84it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES OC1Cc2ccccc2C#Cc2ccccc21: Failure: \"Unable to name rings with triple bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 88%|████████████████████████████████████████████████████████████████▏ | 283766/322976 [40:06<04:50, 135.03it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)[NH+]([O-])C[C@@H]1CN(c2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)C(=O)O1: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 88%|████████████████████████████████████████████████████████████████▏ | 284083/322976 [40:08<04:23, 147.78it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)NCc1csc2ccccc12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 88%|████████████████████████████████████████████████████████████████▍ | 284826/322976 [40:13<04:34, 139.12it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC[C@H]1c2cc3[n-]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[n-]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C: Failure: \"Charged bridge; failed\" in GetName()\n", + "Error processing SMILES CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)O: Failure: \"Unable to name porphyrins fused to other rings; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 88%|████████████████████████████████████████████████████████████████▍ | 284903/322976 [40:14<04:47, 132.62it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)S(=O)(=O)Nc1ccc2c(c1)CC(N(Cc1ccccc1)C[C@H](O)COc1ccccc1)CCC2: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 88%|████████████████████████████████████████████████████████████████▍ | 285134/322976 [40:15<04:11, 150.45it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)NCc1cccc([N+](=O)[O-])c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 89%|████████████████████████████████████████████████████████████████▋ | 286094/322976 [40:22<03:39, 168.19it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)NC(=S)NC1=CC=C(C(=O)c2ccccc2)C(Cc2ccccc2Cl)C1=N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES COC(=O)N=C(NC1=CC=C(C(=O)c2ccccc2)C(Cc2ccccc2Cl)C1=N)SC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 89%|████████████████████████████████████████████████████████████████▋ | 286252/322976 [40:23<04:13, 144.78it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C1NCCN1CCOc1ccccc1C#[N+][O-]: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 89%|████████████████████████████████████████████████████████████████▊ | 286827/322976 [40:27<03:56, 152.70it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(O)C1CCCN1C(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)O: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 89%|████████████████████████████████████████████████████████████████▉ | 287067/322976 [40:29<04:37, 129.28it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)C(=O)NC(N)=S: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CCSC(=N)NC(=O)N(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 89%|█████████████████████████████████████████████████████████████████▏ | 288673/322976 [40:40<04:11, 136.63it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=P(Cl)(N(CCCl)CCCl)N(CCCl)CCCl: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 90%|█████████████████████████████████████████████████████████████████▍ | 289759/322976 [40:48<03:33, 155.39it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)S(=O)(=O)NCCNCc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 90%|█████████████████████████████████████████████████████████████████▌ | 289796/322976 [40:49<03:25, 161.77it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCCCCCCNC(=N)NC(=N)NCc1ccc(OC)c(OC)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 90%|█████████████████████████████████████████████████████████████████▊ | 291138/322976 [40:57<03:42, 143.39it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=Nc1ccncc1)NCC(O)c1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 90%|█████████████████████████████████████████████████████████████████▉ | 291476/322976 [40:59<03:17, 159.36it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=N)N(C(=O)OC)S(=O)(=O)NC1CCCCC1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 90%|█████████████████████████████████████████████████████████████████▉ | 291572/322976 [41:00<03:50, 136.45it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCNC1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 91%|██████████████████████████████████████████████████████████████████ | 292543/322976 [41:07<03:08, 161.62it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN1C=CC(CS(C)(=O)=O)=c2ccc3c4c([nH]c(=O)c-4c21)=CCN3: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n", + "Error processing SMILES CN1C=CC(CS(C)(=O)=O)=c2ccc3c4c([nH]c(=O)c-4c21)=CCN3C1CCN(C(=O)OC(C)(C)C)CC1: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 91%|██████████████████████████████████████████████████████████████████▏ | 292636/322976 [41:08<03:05, 163.86it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=Nc1ccc(CO)cc1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CC(C)(C)OC(=O)NC(=Nc1ccc(C=O)cc1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 91%|██████████████████████████████████████████████████████████████████▏ | 293083/322976 [41:11<03:26, 144.60it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=N)NC(=O)OC(C)(C)C)C4)n3)c3cc(F)cnc32)cc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 91%|██████████████████████████████████████████████████████████████████▌ | 294452/322976 [41:20<02:42, 175.09it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(NC(=S)N[C@@]1(c2ccc(F)cc2F)CO[C@@H](COCc2ccccc2)C[C@H]1CO)OCC1c2ccccc2-c2ccccc21: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 91%|██████████████████████████████████████████████████████████████████▋ | 295299/322976 [41:26<03:02, 151.24it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1cccnc1-c1cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 92%|██████████████████████████████████████████████████████████████████▊ | 295700/322976 [41:29<02:56, 154.97it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)OP(=O)([O-])[O-]: Failure: \"Unable to name anionic anhydrides in this release; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 92%|███████████████████████████████████████████████████████████████████ | 296478/322976 [41:34<03:20, 132.38it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNC(=NCCSCc1[nH]cnc1C)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CNC(=NCCS(=O)Cc1[nH]cnc1C)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 92%|███████████████████████████████████████████████████████████████████ | 296608/322976 [41:34<02:54, 150.85it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1nc(OC)ccc1OC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 92%|███████████████████████████████████████████████████████████████████▏ | 297428/322976 [41:40<02:07, 200.89it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N=C(N)NC(=O)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 92%|███████████████████████████████████████████████████████████████████▎ | 297661/322976 [41:42<03:13, 130.98it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1cc(NS(=O)(=O)N(C)C)ccc1-c1cn(COCC[Si](C)(C)C)c2ncnc(N[C@@H](C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccc(NS(=O)(=O)N(C)C)cc5O)c34)n(-c3ccccc3)c(=O)c12: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 93%|███████████████████████████████████████████████████████████████████▌ | 299130/322976 [41:52<02:37, 151.38it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCCCNC(=N)NC(=N)NCCc1ccc(OC)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[15:26:47] Explicit valence for atom # 5 C, 5, is greater than permitted▋ | 299359/322976 [41:54<02:46, 142.17it/s]\n", + " 93%|███████████████████████████████████████████████████████████████████▉ | 300450/322976 [42:01<02:19, 161.83it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C#CCNC(=NCCSCc1ccc(CN(C)C)o1)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 93%|███████████████████████████████████████████████████████████████████▉ | 300560/322976 [42:02<02:17, 162.86it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cc(OCCNc2c(Cl)c(Cl)nc(Cl)c2Cl)cc(N(C(C)(C)P(=O)=O)S(=O)(=O)c2ccccc2)c1: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n", + "Error processing SMILES Cc1cc(OCCNc2ccncc2)cc(N(C(C)(C)P(=O)=O)S(=O)(=O)c2ccccc2)c1: Failure: \"Unable to get a name for this substituent; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 94%|████████████████████████████████████████████████████████████████████▌ | 303269/322976 [42:21<01:56, 168.51it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=S)SC(=S)OCC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 94%|████████████████████████████████████████████████████████████████████▉ | 304841/322976 [42:33<02:00, 150.11it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES [c-]1ccc2c(c1)OCCO2: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 95%|█████████████████████████████████████████████████████████████████████ | 305333/322976 [42:36<02:14, 131.64it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1cnccn1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 95%|█████████████████████████████████████████████████████████████████████ | 305607/322976 [42:38<02:06, 137.80it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)Cc1nc(CSCCNC(=N)NC#N)cs1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES Cc1cccc(OCCCC(=O)N2CCCc3c(-c4cnn(Cc5cccc(OCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c5)c4)cccc32)c1C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 95%|█████████████████████████████████████████████████████████████████████▏ | 306058/322976 [42:41<01:53, 149.44it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCS[C@H]1[C@H](CCCNC(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C(=O)N1C(C)=O: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 95%|█████████████████████████████████████████████████████████████████████▍ | 307067/322976 [42:49<01:49, 145.29it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C=CCSC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 95%|█████████████████████████████████████████████████████████████████████▍ | 307169/322976 [42:50<01:42, 153.70it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)NCCCOCc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 95%|█████████████████████████████████████████████████████████████████████▌ | 307492/322976 [42:52<01:38, 157.06it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)[Si](OCC(N/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(F)(F)F)(c1ccccc1)c1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[15:27:46] Explicit valence for atom # 10 C, 5, is greater than permitted█▌ | 307768/322976 [42:54<01:35, 158.50it/s]\n", + "[15:27:46] Explicit valence for atom # 11 C, 5, is greater than permitted\n", + " 96%|█████████████████████████████████████████████████████████████████████▊ | 309046/322976 [43:08<02:13, 104.27it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)Nc1cnn(CCO)c1N: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 96%|█████████████████████████████████████████████████████████████████████▊ | 309079/322976 [43:08<01:57, 118.17it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES C[Sn](C)(C)n1nnnc1-c1ccc(N)c(C2=CCCCC2)c1: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 96%|██████████████████████████████████████████████████████████████████████ | 310000/322976 [43:14<01:15, 172.51it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccccc1Oc1c(NS(=O)(=O)Nc2ccc(C(C)C)cc2)nc(-c2ccncc2)nc1OCCOc1ncc(Br)cn1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 96%|██████████████████████████████████████████████████████████████████████▎ | 310935/322976 [43:20<01:14, 161.13it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=P(OCCSCCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)(N(CCCl)CCCl)N(CCCl)CCCl: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 96%|██████████████████████████████████████████████████████████████████████▍ | 311583/322976 [43:24<01:17, 146.37it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCN1CCN(C(C(=O)N[NH3+])c2ccccc2)C(=O)C1=O: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 97%|██████████████████████████████████████████████████████████████████████▋ | 312813/322976 [43:33<01:02, 161.96it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)NC(=S)Nc1nc(C)cnc1C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 97%|██████████████████████████████████████████████████████████████████████▊ | 313468/322976 [43:38<01:13, 129.57it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cccc(SP(=O)(N(C)C)N(C)C)c1C: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 97%|██████████████████████████████████████████████████████████████████████▉ | 313984/322976 [43:41<01:08, 132.23it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccccc1Oc1c(Cl)nc(-c2ccnc(-c3nnn[nH]3)c2)nc1NS(=O)(=O)NCc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 97%|███████████████████████████████████████████████████████████████████████ | 314146/322976 [43:42<00:56, 156.09it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C([NH2+][O-])C1(c2ccccc2)CCN(Cc2ccccc2)CC1: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 97%|███████████████████████████████████████████████████████████████████████▏ | 314774/322976 [43:47<01:00, 135.42it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccnc(-n2cnc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 98%|███████████████████████████████████████████████████████████████████████▎ | 315555/322976 [43:52<00:51, 142.82it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)Nc1cc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2[N+](=O)[O-])ccc1F: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES Nc1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc(F)c(NS(N)(=O)=O)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 98%|███████████████████████████████████████████████████████████████████████▎ | 315733/322976 [43:54<00:46, 155.27it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cc(Nc2cc(N(C)S(=O)(=O)N(C)C)nc(Cl)n2)n[nH]1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES Cc1cc(Nc2cc(N(C)S(=O)(=O)N(C)C)nc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 98%|███████████████████████████████████████████████████████████████████████▍ | 315808/322976 [43:54<00:45, 157.14it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)Nc1ccc2c(c1)Cc1cc(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc1-2: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[15:28:48] Explicit valence for atom # 5 C, 5, is greater than permitted████▍ | 315966/322976 [43:55<00:45, 152.45it/s]\n", + " 98%|███████████████████████████████████████████████████████████████████████▋ | 317062/322976 [44:03<00:45, 129.16it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCO[PH](=O)CCCCC1=CC(NC(=O)OC(C)(C)C)CC1: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n", + "Error processing SMILES CCO[PH](=O)CCCC[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1: Failure: \"Unable to name esters as substituent groups; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 98%|███████████████████████████████████████████████████████████████████████▋ | 317109/322976 [44:03<00:42, 136.92it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccc(NS(=O)(=O)Nc2ncnc(OCCOc3ncc(Br)cn3)c2-c2ccc(C)cc2)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 98%|███████████████████████████████████████████████████████████████████████▊ | 317562/322976 [44:06<00:34, 158.44it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1: Failure: \"Unable to name branched polyspiro ring structures containing polycyclic ring systems; failed\" in GetName()\n", + "Error processing SMILES COc1ccc(F)c(-c2ccc3c(c2)C2(COC(N)=N2)C2(COC2)C2(CCC2)O3)c1: Failure: \"Unable to name branched polyspiro ring structures containing polycyclic ring systems; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 98%|███████████████████████████████████████████████████████████████████████▊ | 317671/322976 [44:07<00:33, 159.52it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=O)NC(=N)SC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 98%|███████████████████████████████████████████████████████████████████████▉ | 318083/322976 [44:09<00:32, 151.14it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccnc(-c2ccc(C3OCCO3)c(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)c1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 99%|████████████████████████████████████████████████████████████████████████▏| 319205/322976 [44:17<00:24, 151.14it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCOC(=O)C(=[NH2+])SC: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 99%|████████████████████████████████████████████████████████████████████████▏| 319287/322976 [44:17<00:20, 183.18it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)c1ccc(Sc2c(Sc3ccc(C(C)(C)C)cc3)c(Sc3ccc(C(C)(C)C)cc3)c3cc4c(=O)c5cc6c(Sc7ccc(C(C)(C)C)cc7)c7cc8c(=O)c9cc%10c(Sc%11ccc(C(C)(C)C)cc%11)c(Sc%11ccc(C(C)(C)C)cc%11)c(Sc%11ccc(C(C)(C)C)cc%11)c(Sc%11ccc(C(C)(C)C)cc%11)c%10cc9c(=O)c8cc7c(Sc7ccc(C(C)(C)C)cc7)c6cc5c(=O)c4cc3c2Sc2ccc(C(C)(C)C)cc2)cc1: Failure: \"Unable to recursively name ring fusions; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 99%|█████████████████████████████████████████████████████████████████████████▏| 319324/322976 [44:18<00:53, 68.51it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)c1ccc(Sc2c(Sc3ccc(C(C)(C)C)cc3)c(Sc3ccc(C(C)(C)C)cc3)c3cc4c(cc3c2Sc2ccc(C(C)(C)C)cc2)C(O)c2cc3c(Sc5ccc(C(C)(C)C)cc5)c5cc6c(cc5c(Sc5ccc(C(C)(C)C)cc5)c3cc2C4O)C(O)c2cc3c(Sc4ccc(C(C)(C)C)cc4)c(Sc4ccc(C(C)(C)C)cc4)c(Sc4ccc(C(C)(C)C)cc4)c(Sc4ccc(C(C)(C)C)cc4)c3cc2C6O)cc1: Failure: \"Unable to recursively name ring fusions; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 99%|████████████████████████████████████████████████████████████████████████▎| 320020/322976 [44:22<00:19, 153.12it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)NC(=N)NC(=N)NCc1ccc(C(F)(F)F)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 99%|████████████████████████████████████████████████████████████████████████▍| 320446/322976 [44:25<00:17, 141.95it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCCCNC(=N)NC(=N)Nc1ccccc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "100%|█████████████████████████████████████████████████████████████████████████| 322976/322976 [44:31<00:00, 120.89it/s]\n", + " 0%|▍ | 168/33930 [00:01<05:18, 105.85it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)OS(=O)(=O)[O-]: Failure: \"Unable to name anionic anhydrides in this release; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 2%|█▋ | 731/33930 [00:05<03:42, 149.42it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 4%|██▊ | 1254/33930 [00:09<04:33, 119.42it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=S)N=C(N)SC: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 5%|███▉ | 1734/33930 [00:12<03:05, 173.56it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COP(=O)(OC)/C([N+]#N)=C(/C)[O-]: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 5%|████ | 1811/33930 [00:13<04:28, 119.80it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN1C[C@@H](S)C[C@H]1C(=O)N1CC[C@H](NC(=O)CNC(=N)NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 8%|█████▊ | 2572/33930 [00:19<03:19, 156.81it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ccc(NC(=N)NC(=N)N)c(Cl)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 10%|███████▌ | 3351/33930 [00:25<03:23, 150.36it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccccc1CNC(=N)NC#N: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES CC(C)N(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)N(C)C: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 11%|████████▎ | 3708/33930 [00:27<04:08, 121.49it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 15%|███████████ | 4922/33930 [00:36<03:44, 129.41it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CNC(=S)Nc1cccnc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 15%|███████████▍ | 5118/33930 [00:38<03:58, 120.98it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES N#CSC#N: Failure: \"Molecule with no substituents should contain all atoms in the base group\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 17%|████████████▋ | 5657/33930 [00:41<02:52, 163.83it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=N)N(Cc1cc(CN(C(=N)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc([N+](=O)[O-])c1)C(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n", + "Error processing SMILES CC(C)(C)OC(=O)NC(=N)N(Cc1cc(N)cc(CN(C(=N)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1)C(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 18%|█████████████▍ | 6003/33930 [00:43<02:53, 160.83it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COC(=N)NC(=O)Nc1ccc(Cl)cc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 20%|██████████████▉ | 6695/33930 [00:48<03:11, 141.87it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CN(C)C(=N[N+](=O)[O-])N(Cc1cnc(Cl)s1)C(=S)Oc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 22%|████████████████▍ | 7323/33930 [00:52<02:50, 155.88it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNC(=N)NC(=O)Nc1c(Cl)cccc1Cl: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 22%|████████████████▍ | 7357/33930 [00:53<03:16, 135.04it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCNP(=O)(NCCC)N1CCC[C@H](N)C1=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 34%|█████████████████████████▊ | 11683/33930 [01:23<02:56, 125.83it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Fc1c2ccc(c1F)C(Br)OCO2: Failure: \"Unable to name aromatic bridged ring systems; failed\" in GetName()\n", + "Error processing SMILES N#CC1OCOc2ccc1c(F)c2F: Failure: \"Unable to name aromatic bridged ring systems; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 35%|██████████████████████████ | 11803/33930 [01:24<02:42, 136.35it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)NC(=Nc1cccc(-c2ncccc2O[Si](C)(C)C(C)(C)C)c1)NC(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 38%|████████████████████████████▊ | 13024/33930 [01:32<02:19, 149.50it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCO[PH]([O-])(OCC)C(c1ccccc1)c1ccccc1: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 40%|█████████████████████████████▊ | 13512/33930 [01:36<02:05, 162.16it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)c1cc(C(C)(C)C)c2op(-[c-]3cccc3)oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c2c1: Failure: \"Unable to name a structure containing charged atoms with non-standard valences; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[15:31:09] Explicit valence for atom # 9 C, 5, is greater than permitted | 14202/33930 [01:41<02:11, 149.95it/s]\n", + " 42%|███████████████████████████████▍ | 14218/33930 [01:41<02:18, 142.19it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C1c2sc3ccccc3c2C(=O)c2sc3ccccc3c21: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 46%|██████████████████████████████████▍ | 15565/33930 [01:53<01:55, 159.62it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCn1c(-c2ccccc2)cs/c1=N\\c1ccc(C(=O)OC)cc1: Failure: \"Unable to formulate suffix for substituent name\" in GetName()\n", + "Error processing SMILES CCn1c(-c2ccccc2)cs/c1=N\\c1ccc(C(=O)O)cc1: Failure: \"Unable to formulate suffix for substituent name\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 50%|█████████████████████████████████████▍ | 16938/33930 [02:02<01:54, 148.34it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Oc1c2cccc1OCCO2: Failure: \"Unable to name aromatic bridged ring systems; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 51%|██████████████████████████████████████▍ | 17396/33930 [02:05<02:05, 132.18it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC1(C)CC=C(c2cc(Cc3nnnn3[Sn](C)(C)C)ccc2N)CC1: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n", + "Error processing SMILES Cn1c(=O)c2c(N)[n+]([O-])cnc2n(C)c1=O: Failure: \"Unable to name formally aromatic systems with contiguous high-order bonds\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 53%|███████████████████████████████████████▊ | 18028/33930 [02:09<01:30, 175.30it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)(C)OC(=O)N=C(N)N(Cc1ccc(O)c(Br)c1)C(=O)OC(C)(C)C: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 54%|████████████████████████████████████████▍ | 18314/33930 [02:11<01:45, 148.54it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N(C)C)ccc3[nH]2)CC1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 55%|█████████████████████████████████████████▏ | 18651/33930 [02:13<01:36, 157.97it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1ncc(CCCNC(=O)OC(C)(C)C)cc1N/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 55%|█████████████████████████████████████████▍ | 18723/33930 [02:14<01:34, 161.77it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCCCCCNC(=N)NC(=N)NCc1ccc(O)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 55%|█████████████████████████████████████████▌ | 18776/33930 [02:14<01:50, 136.98it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES [O-]B1OB2OB([O-])OB(O1)O2: Failure: \"Unable to name aromatic bridged ring systems; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 58%|███████████████████████████████████████████▍ | 19631/33930 [02:20<01:21, 174.98it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1cccc(C)c1NC(=N)NC(N)=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES [N-]=[N+]=NO: Failure: \"Molecule with no substituents should contain all atoms in the base group\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 61%|█████████████████████████████████████████████▋ | 20667/33930 [02:27<01:25, 154.35it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(=O)N1CC(CCCNC(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C1=O: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 72%|█████████████████████████████████████████████████████▊ | 24338/33930 [02:52<01:04, 148.11it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=C(NC(=S)NC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 72%|██████████████████████████████████████████████████████ | 24449/33930 [02:52<00:54, 172.93it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Nc1nc2c(s1)CCc1c-2sc2nc3ccccc3n12: Failure: \"Unable to name ring fusions when the parent has multiple ring connections; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 76%|█████████████████████████████████████████████████████████ | 25810/33930 [03:01<00:47, 169.18it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES NS(=O)(=O)NCCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES COc1ccc(CNC(=N)NC(=N)N)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 79%|██████████████████████████���████████████████████████████████▍ | 26909/33930 [03:09<01:03, 111.16it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CO[C@@]12CC[C@H](N(C(=N)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 80%|████████████████████████████████████████████████████████████▎ | 27264/33930 [03:11<00:50, 131.95it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCCCCCCCCCNC(=N)NC(=N)NCc1ccc(O)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 83%|██████████████████████████████████████████████████████████████▎ | 28212/33930 [03:18<00:43, 131.28it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cc1oc2ccccc2c1CNS(N)(=O)=O: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 88%|█████████████████████████████████████████████████████████████████▊ | 29768/33930 [03:29<00:31, 133.49it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC4CCNCC4)ccc3N2)c(O)c2cccnc21: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 90%|███████████████████████████████████████████████████████████████████▏ | 30377/33930 [03:33<00:20, 172.27it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES O=S(=O)(NCc1ccccc1)Nc1ncnc(Cl)c1-c1ccc(Cl)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES O=S(=O)(NCc1ccccc1)Nc1ncnc(OCCO)c1-c1ccc(Cl)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 92%|████████████████████████████████████████████████████████████████████▉ | 31185/33930 [03:39<00:18, 147.64it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES COc1ccc(C(=O)c2cccc(NS(=O)(=O)N(C)C)c2)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n", + "Error processing SMILES COc1ccc(/C(=N\\O)c2cccc(NS(=O)(=O)N(C)C)c2)cc1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 97%|████████████████████████████████████████████████████████████████████████▊ | 32949/33930 [03:51<00:05, 170.90it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cn1cc(CNS(N)(=O)=O)c2ccccc21: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 98%|█████████████████████████████████████████████████████████████████████████▍ | 33209/33930 [03:52<00:04, 170.02it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES Cn1nccc1N/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1: Failure: \"Unable to name analogs of polynuclear acids; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 99%|██████████████████████████████████████████████████████████████████████████▍| 33673/33930 [03:55<00:01, 179.35it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CNC(=O)NC(=O)N(C1CCCCC1)C1CCCCC1: Failure: \"Unable to get special locants for this amide; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "100%|██████████████████████████████████████████████████████████████████████████▋| 33765/33930 [03:56<00:00, 169.17it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Error processing SMILES CCN(CC)C(=S)[SH-]C: Failure: \"Unsupported charge; failed\" in GetName()\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "100%|███████████████████████████████████████████████████████████████████████████| 33930/33930 [03:57<00:00, 142.96it/s]\n" + ] + } + ], + "source": [ + "import json\n", + "\n", + "from tqdm import tqdm\n", + "from datasets import Dataset, DatasetDict\n", + "import sys\n", + "from rdkit import Chem\n", + "\n", + "sys.path.append('C:\\Program Files\\RevvitySignalsSoftware\\ChemDrawApplications\\ChemScript\\Lib')\n", + "\n", + "from ChemScript import *\n", + "\n", + "template = '''Using {reactants} to produce {products}, please predict the condition, including solvent and agent in SMILES notation in json format like:\n", + "'''\n", + "\n", + "example = '''\n", + "```JSON\n", + "{\n", + " \"solvent\": [\n", + " \"CCN(CC)CC\",\n", + " \"CCOC(C)=O\"\n", + " ],\n", + " \"agent\": [\n", + " \"On1nnc2ccccc21\",\n", + " \"C(=NC1CCCCC1)=NC1CCCCC1\",\n", + " \"Cl\"\n", + " ]\n", + "}\n", + "```\n", + "'''\n", + "\n", + "orig_names = json.load(open('D:\\workspace\\extract_config.json', 'r'))['manual_replacements_dict']\n", + "orig_names = {v: k for k, v in orig_names.items()}\n", + "\n", + "print(orig_names)\n", + "\n", + "def call_chemdraw(smile):\n", + "\n", + " try:\n", + " # 检查 SMILES 是否有效\n", + " if not smile or not Chem.MolFromSmiles(smile):\n", + " return smile # 如果无效,返回原始 SMILES\n", + " smile = Chem.CanonSmiles(smile)\n", + " m = StructureData.LoadData(smile)\n", + "\n", + " return m.ChemicalName()\n", + " \n", + " except Exception as e:\n", + " print(f\"Error processing SMILES {smile}: {e}\")\n", + "\n", + " return smile # 如果出错,返回原始 SMILES\n", + "\n", + "caches = {}\n", + "def to_iupac(smile):\n", + " if smile in caches:\n", + " return caches[smile]\n", + " if smile in orig_names:\n", + " caches[smile] = orig_names[smile]\n", + " else:\n", + " caches[smile] = call_chemdraw(smile)\n", + " return caches[smile]\n", + "\n", + "def list_to_iupac(smile_list):\n", + " try:\n", + " return [to_iupac(smile) for smile in smile_list]\n", + " except Exception as e:\n", + " print(f\"Error in list_to_iupac: {e}\")\n", + " return smile_list\n", + "\n", + "outputs = []\n", + "\n", + "datas = json.load(open('D:\\workspace\\orderly_cleaned_train_unify.json', 'r'))\n", + "for line in tqdm(datas):\n", + " data = {}\n", + " data['problem'] = template.format(reactants=', '.join(list_to_iupac(line['reactant'])), products=', '.join(list_to_iupac(line['product']))) + example\n", + " line.pop('reactant')\n", + " line.pop('product')\n", + " line.pop('time')\n", + " line.pop('temperature')\n", + " # line['solvent'] = list_to_iupac(line['solvent'])\n", + " # line['agent'] = list_to_iupac(line['agent'])\n", + " data['answer'] = json.dumps(line)\n", + " outputs.append(data)\n", + "\n", + "json.dump(outputs, open('D:\\workspace\\orderly_qa.json', 'w'))\n", + "\n", + "######################################################\n", + "\n", + "test_outputs = []\n", + "\n", + "datas = json.load(open('D:\\workspace\\orderly_cleaned_test_unify.json', 'r'))\n", + "for line in tqdm(datas):\n", + " data = {}\n", + " data['problem'] = template.format(reactants=', '.join(list_to_iupac(line['reactant'])), products=', '.join(list_to_iupac(line['product']))) + example\n", + " line.pop('reactant')\n", + " line.pop('product')\n", + " line.pop('time')\n", + " line.pop('temperature')\n", + " # line['solvent'] = list_to_iupac(line['solvent'])\n", + " # line['agent'] = list_to_iupac(line['agent'])\n", + " data['answer'] = json.dumps(line)\n", + " test_outputs.append(data)\n", + "\n", + "json.dump(test_outputs, open('D:\\workspace\\orderly_qa_test.json', 'w'))\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "e0459939-4cdf-48b9-bc24-133b90c740e8", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.16" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +}