blc-org/A-secret-data-repo huggingface dataset:
Task: mol_opt
src_iupac: 3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
type: small
molecule: O=C1NC(Cc2ccc(O)cc2)C(=O)NC1CO
Task: mol_opt
src_iupac: 3-hydroxybenzamide
type: small
molecule: NC(=O)c1cccc(O)c1
Task: mol_opt
src_iupac: 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxamide
type: small
molecule: NC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccs2)n1
Task: mol_opt
src_iupac: N-(2-methylpropyl)-2-morpholin-4-yl-5-nitrobenzamide
type: small
molecule: CC(C)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
Task: mol_opt
src_iupac: 5-(benzylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
type: small
molecule: CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)NCc1ccccc1
Task: mol_opt
src_iupac: N-benzyl-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
type: small
molecule: Cn1c(SCC(=O)NCc2ccccc2)nc2ccccc21
Task: mol_opt
src_iupac: 2-(2,6-dioxopiperidin-3-yl)-4-(3-hydroxyprop-1-ynyl)isoindole-1,3-dione
type: small
molecule: O=C1CCC(N2C(=O)c3cccc(C#CCO)c3C2=O)C(=O)N1
Task: mol_opt
src_iupac: 4-(aminomethyl)-N-(2-hydroxy-5-phenylphenyl)benzamide
type: small
molecule: NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1
Task: mol_opt
src_iupac: 4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
type: small
molecule: Nc1nc(-c2ccccc2C(F)(F)F)cs1
Task: mol_opt
src_iupac: N-[5-(2-ethyltetrazol-5-yl)-4-phenyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
type: small
molecule: CCn1nnc(-c2sc(NC(=O)C3CC3)nc2-c2ccccc2)n1
Task: mol_opt
src_iupac: 4-(1H-imidazol-5-yl)benzenecarboximidamide
type: small
molecule: N=C(N)c1ccc(-c2c[nH]cn2)cc1
Task: mol_opt
src_iupac: N-(4-fluorophenyl)-2-[methyl-(2-pyrimidin-2-ylsulfanylacetyl)amino]acetamide
type: small
molecule: CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1ncccn1
Task: mol_opt
src_iupac: 6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one
type: small
molecule: CCCCNc1nc(N)c2nc(O)n(Cc3cnccn3)c2n1
Task: mol_opt
src_iupac: methyl 2-[[2-(2-oxoazetidin-1-yl)-2-phenylacetyl]amino]acetate
type: small
molecule: COC(=O)CNC(=O)C(c1ccccc1)N1CCC1=O
Task: mol_opt
src_iupac: N-(4-morpholin-4-yl-3-nitrophenyl)furan-2-carboxamide
type: small
molecule: O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccco1
Task: mol_opt
src_iupac: N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-hydroxypropanamide
type: small
molecule: CCOc1ccc(C#Cc2ccc(C(C)NC(=O)CCO)cc2)cc1
Task: mol_opt
src_iupac: N-methyl-1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methanamine
type: small
molecule: CNCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
Task: mol_opt
src_iupac: 2-benzylsulfanyl-5-phenyl-1,3,4-oxadiazole
type: small
molecule: c1ccc(CSc2nnc(-c3ccccc3)o2)cc1
Task: mol_opt
src_iupac: N-[[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
type: small
molecule: CC(=O)NCc1ccc(CN2CCN(c3cnccn3)CC2)cc1
Task: mol_opt
src_iupac: methyl 4,5-dimethoxy-2-(pyrazine-2-carbonylamino)benzoate
type: small
molecule: COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnccn1
Task: mol_opt
src_iupac: 1-ethyl-3-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
type: small
molecule: CCNC(=O)NC1CC(C)(C)Oc2ccc(F)cc21
Task: mol_opt
src_iupac: 3-phenylbenzimidazole-4-carboxamide
type: small
molecule: NC(=O)c1cccc2ncn(-c3ccccc3)c12
Task: mol_opt
src_iupac: 2-(3H-benzimidazol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole
type: small
molecule: c1cc(CSc2nnc(-c3ccc4[nH]cnc4c3)o2)ccn1
Task: mol_opt
src_iupac: N-[[3-(3-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
type: small
molecule: CC(=O)NCC1CN(c2cccc(N)c2)C(=O)O1
Task: mol_opt
src_iupac: N-[6-(2-aminoethyl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methyl-1,2-thiazol-5-amine
type: small
molecule: Cc1cc(Nc2nc(CCN)cn3c(-c4cn[nH]c4)cnc23)sn1
Task: mol_opt
src_iupac: N-(4-aminophenyl)-N,4-dimethylbenzenesulfonamide
type: small
molecule: Cc1ccc(S(=O)(=O)N(C)c2ccc(N)cc2)cc1
Task: mol_opt
src_iupac: 4-(5-benzylsulfanyltetrazol-1-yl)benzamide
type: small
molecule: NC(=O)c1ccc(-n2nnnc2SCc2ccccc2)cc1
Task: mol_opt
src_iupac: 1-[6-(cyclopropanecarbonylamino)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
type: small
molecule: O=C(Nc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1)C1CC1
Task: mol_opt
src_iupac: 2-(azepan-1-yl)-1-phenothiazin-10-ylethanone
type: small
molecule: O=C(CN1CCCCCC1)N1c2ccccc2Sc2ccccc21
Task: mol_opt
src_iupac: 4-(azepan-1-yl)-2-methyl-9H-pyrimido[4,5-b]indol-6-ol
type: small
molecule: Cc1nc(N2CCCCCC2)c2c(n1)[nH]c1ccc(O)cc12
Task: mol_opt
src_iupac: N-carbamoyl-2-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]anilino]propanamide
type: small
molecule: CC(Nc1cccc(CN2CCOC2=O)c1)C(=O)NC(N)=O
Task: mol_opt
src_iupac: 1-cyclohexyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylic acid
type: small
molecule: O=C(O)c1ccc2c(c1)nc(-c1nccs1)n2C1CCCCC1
Task: mol_opt
src_iupac: 5-chloro-2-hydroxy-N-(4-morpholin-4-ylphenyl)benzamide
type: small
molecule: O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1O
Task: mol_opt
src_iupac: 5-chloro-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]quinolin-8-ol
type: small
molecule: OCCN1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1
Task: mol_opt
src_iupac: 5-methoxy-N-(1-methoxypropan-2-yl)-1H-indole-2-carboxamide
type: small
molecule: COCC(C)NC(=O)c1cc2cc(OC)ccc2[nH]1
Task: mol_opt
src_iupac: 2-[2-hydroxyethyl(3-phenoxazin-10-ylpropyl)amino]ethanol
type: small
molecule: OCCN(CCO)CCCN1c2ccccc2Oc2ccccc21
Task: mol_opt
src_iupac: 2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
type: small
molecule: O=C1N(c2ccccc2)C(c2cccnc2)N2CCCN12
Task: mol_opt
src_iupac: N-(furan-2-ylmethyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
type: small
molecule: O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
Task: mol_opt
src_iupac: 3-(2-aminoethyl)-2-(4-methylphenyl)quinazolin-4-one
type: small
molecule: Cc1ccc(-c2nc3ccccc3c(=O)n2CCN)cc1
Task: mol_opt
src_iupac: 5-amino-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
type: small
molecule: CSc1nc2c(cnn2-c2ccccc2)c(=O)n1N
Task: mol_opt
src_iupac: 4-(2-amino-2-oxoethoxy)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
type: middle
molecule: NC(=O)COc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1
Task: mol_opt
src_iupac: 2-[6-[(4-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
type: middle
molecule: Nc1ccc(CNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1
Task: mol_opt
src_iupac: N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]pyridine-4-carboxamide
type: middle
molecule: N#Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1
Task: mol_opt
src_iupac: 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methylcyclohexyl)acetamide
type: middle
molecule: CC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NC2CCC(C)CC2)c1C
Task: mol_opt
src_iupac: 1-(4-hydroxybutyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide
type: middle
molecule: CC1CCC(NC(=O)c2cc3cccnc3n(CCCCO)c2=O)CC1
Task: mol_opt
src_iupac: N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-4-methylthiadiazole-5-carboxamide
type: middle
molecule: CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2snnc2C)cc1
Task: mol_opt
src_iupac: N-(4-methylpyridin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
type: middle
molecule: Cc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
Task: mol_opt
src_iupac: 4-[[5-chloro-4-[6-(piperidin-4-ylamino)pyridin-2-yl]pyridin-2-yl]amino]cyclohexan-1-ol
type: middle
molecule: OC1CCC(Nc2cc(-c3cccc(NC4CCNCC4)n3)c(Cl)cn2)CC1
Task: mol_opt
src_iupac: 1-methyl-2-(2-methylpyrimidin-5-yl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
type: middle
molecule: Cc1ncc(-c2nc3cc(S(=O)(=O)N4CCCC4)ccc3n2C)cn1
Task: mol_opt
src_iupac: N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
type: middle
molecule: COc1ccc(C(CNC(=O)c2cccc([N+](=O)[O-])c2)N2CCOCC2)cc1
Task: mol_opt
src_iupac: 8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
type: middle
molecule: CCn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
Task: mol_opt
src_iupac: N-methyl-3-[[4-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
type: middle
molecule: CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(C)n4)CC3)n2)c1
Task: mol_opt
src_iupac: 3-phenyl-2-[[2-(pyrazine-2-carbonylamino)benzoyl]amino]propanoic acid
type: middle
molecule: O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cnccn1
Task: mol_opt
src_iupac: N-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
type: middle
molecule: O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N2CCCC2)cc1
Task: mol_opt
src_iupac: 2-[3-(dimethylamino)propylamino]-3-methyl-6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-one
type: middle
molecule: CN(C)CCCNc1nc2cc(-c3cnn(C)c3)sc2c(=O)n1C
Task: mol_opt
src_iupac: 1-[4-(2-hydroxypropoxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
type: middle
molecule: COc1n[nH]c2cc(NC(=O)NC(C)c3ccccc3)nc(COCC(C)O)c12
Task: mol_opt
src_iupac: 2-[[3-(2-methoxyethyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
type: middle
molecule: COCCn1c(SCC(=O)Nc2cc(C)on2)nc2c(c1=O)SCC2
Task: mol_opt
src_iupac: 4-(6-benzyl-1,3-benzodioxol-5-yl)benzenesulfonamide
type: middle
molecule: NS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2ccccc2)OCO3)cc1
Task: mol_opt
src_iupac: 2-(azepan-1-yl)-N-(3-ethoxypropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
type: middle
molecule: CCOCCCNC(=O)c1cnc2sc(N3CCCCCC3)nn2c1=O
Task: mol_opt
src_iupac: 2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
type: middle
molecule: O=C(CSc1nnc(N2CCOCC2)s1)NCc1cccs1
Task: mol_opt
src_iupac: [2-(methylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
type: middle
molecule: CNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
Task: mol_opt
type: middle
molecule: CC(NC(=O)Nc1cc2[nH]nc(OC3CCNC3)c2cn1)c1ccccc1
Task: mol_opt
src_iupac: 1-[3-(2-methylpyridin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(oxan-2-ylmethyl)urea
type: middle
molecule: Cc1cc(-c2n[nH]c3cc(NC(=O)NCC4CCCCO4)ncc23)ccn1
Task: mol_opt
src_iupac: 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(3-hydroxypropyl)benzenesulfonamide
type: middle
molecule: Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NCCCO)cc2F)cn1
Task: mol_opt
src_iupac: N-(6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl)-N-propan-2-ylformamide
type: middle
molecule: CC(C)N(C=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC21C
Task: mol_opt
src_iupac: 5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-3-amine
type: middle
molecule: COc1ccc(-c2c[nH]c3ncc(-c4cncc(N)c4)cc23)cc1OC
Task: mol_opt
src_iupac: N-[2-(cyclohexen-1-yl)ethyl]-2-(6,8-dimethyl-2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetamide
type: middle
molecule: Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)NCCC1=CCCCC1
Task: mol_opt
src_iupac: 2-[6-fluoro-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
type: middle
molecule: CS(=O)(=O)c1ccc(C=C2C=C(CC(=O)O)c3cc(F)ccc32)cc1
Task: mol_opt
src_iupac: 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxyethyl)acetamide
type: middle
molecule: COCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
Task: mol_opt
src_iupac: 1-(2-amino-1-phenylethyl)-3-[3-(2-methylpyridin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
type: middle
molecule: Cc1cc(-c2n[nH]c3cc(NC(=O)NC(CN)c4ccccc4)ncc23)ccn1
Task: mol_opt
src_iupac: 2-benzylsulfanyl-5-methyl-7-(1H-pyrrol-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
type: middle
molecule: CC1=C(C(N)=O)C(c2ccc[nH]2)n2nc(SCc3ccccc3)nc2N1
Task: mol_opt
src_iupac: 3-[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl]-N-hydroxyprop-2-enamide
type: middle
molecule: COc1ccc(NC(=O)Nc2ccc(C=CC(=O)NO)cc2)cc1OC
Task: mol_opt
type: middle
molecule: Cc1cn(C2CC(n3cc(C(C)(C)C)nn3)C(CO)O2)c(=O)[nH]c1=O
Task: mol_opt
src_iupac: N-(2,3-dihydroxypropyl)-6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]pyridine-3-carboxamide
type: middle
molecule: Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCC(O)CO)cn1
Task: mol_opt
src_iupac: 2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-4-(methylamino)pyrimidine-5-carbonitrile
type: middle
molecule: CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C#N
Task: mol_opt
src_iupac: N'-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-(2-methylpropyl)oxamide
type: middle
molecule: CC(C)CNC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1
Task: mol_opt
src_iupac: 4-[3-(2-methylphenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-1-yl]aniline
type: middle
molecule: Cc1ccccc1-c1nn(-c2ccc(N)cc2)cc1CNCCN1CCN(C)CC1
Task: mol_opt
src_iupac: 1-[3-(azetidin-3-ylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
type: middle
molecule: CC(NC(=O)Nc1cc2[nH]nc(NC3CNC3)c2cn1)c1ccccc1
Task: mol_opt
src_iupac: N-cyclopentyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]thiadiazole-4-carboxamide
type: middle
molecule: O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)c1csnn1)C1CCCC1
Task: mol_opt
src_iupac: 1-[4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
type: middle
molecule: CCCCCC(=O)N1CC(O)C(n2cc(C3CC3)nn2)CC1c1ccc(C)cc1
Task: mol_opt
src_iupac: 2-(2,4-difluorophenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
type: large
molecule: OC(CN1CCN(Cc2cccs2)CC1)(Cn1cncn1)c1ccc(F)cc1F
Task: mol_opt
src_iupac: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pent-2-enoxy-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
type: large
molecule: CCC=CCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
Task: mol_opt
type: large
molecule: C=CC1(C)CC(OC(=O)CSc2nc(N)cc(OC)n2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
Task: mol_opt
src_iupac: N'-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2-morpholin-4-ylethyl)butanediamide
type: large
molecule: CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCC(=O)NCCN1CCOCC1
Task: mol_opt
src_iupac: 2-(2,4-difluorophenyl)-1-[1-[(2-methylphenyl)methyl]triazol-4-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
type: large
molecule: Cc1ccccc1Cn1cc(CC(O)(Cn2cncn2)c2ccc(F)cc2F)nn1
Task: mol_opt
src_iupac: 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
type: large
molecule: O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)NCc1ccco1
Task: mol_opt
src_iupac: 4-ethyl-N-[2-(4-ethylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]-5-methylthiophene-2-carboxamide
type: large
molecule: CCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(CC)CC2)sc1C
Task: mol_opt
src_iupac: 4-tert-butyl-N-[7-chloro-2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
type: large
molecule: CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2ccc[n+]([O-])c2)C3=O)cc1
Task: mol_opt
src_iupac: 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea
type: large
molecule: O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(C(F)(F)F)cc1Cl
Task: mol_opt
src_iupac: N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-methyl-1-[2-(2-phenylethyl)benzoyl]azetidine-2-carboxamide
type: large
molecule: Cc1noc(C)c1S(=O)(=O)NC(=O)C1(C)CCN1C(=O)c1ccccc1CCc1ccccc1
Task: mol_opt
src_iupac: N-[(4-methoxyphenyl)methyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
type: large
molecule: COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)cc1
Task: mol_opt
src_iupac: 2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
type: large
molecule: O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)NCC1CCCO1
Task: mol_opt
src_iupac: [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxybenzoate
type: large
molecule: O=C(COC(=O)c1ccc(O)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
Task: mol_opt
type: large
molecule: CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1
Task: mol_opt
src_iupac: 1-[3-[7-(4,5-diaminopyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
type: large
molecule: Nc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1N
Task: mol_opt
src_iupac: 9-(5-methyl-1,2-oxazole-3-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
type: large
molecule: Cc1cc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCO3)no1
Task: mol_opt
src_iupac: N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(methanesulfonamido)phenyl]furan-2-carboxamide
type: large
molecule: CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(NS(C)(=O)=O)cc1
Task: mol_opt
src_iupac: 3-(2-methoxyethyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
type: large
molecule: COCCn1c(=S)[nH]c2cc(C(=O)NCCCN3CCOCC3)ccc2c1=O
Task: mol_opt
type: large
molecule: CC(C)Oc1ccc(Nc2ncc(C(=O)NC(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F
Task: mol_opt
src_iupac: N-[4-[2-[4-(2,3-dihydrofuro[3,2-c]pyridin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluoro-3-hydroxybutanamide
type: large
molecule: O=C(CC(O)C(F)(F)F)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1