blc-org/A-secret-data-repo huggingface dataset:
Task: mol_opt
src_iupac: 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
type: small
molecule: Cn1ccnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1
Task: mol_opt
src_iupac: 1-(2-hydroxyethoxymethyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
type: small
molecule: O=C(O)c1cn(COCCO)c2ccc([N+](=O)[O-])cc2c1=O
Task: mol_opt
src_iupac: ethyl 7-ethylsulfanylpyrazolo[1,5-a]pyrimidine-6-carboxylate
type: small
molecule: CCOC(=O)c1cnc2ccnn2c1SCC
Task: mol_opt
src_iupac: 2,5-dimethyl-3-phenyl-7-prop-2-enylsulfanylpyrazolo[1,5-a]pyrimidine
type: small
molecule: C=CCSc1cc(C)nc2c(-c3ccccc3)c(C)nn12
Task: mol_opt
src_iupac: N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
type: small
molecule: COCCSc1nnc(NC(=O)CSc2ccccc2)s1
Task: mol_opt
src_iupac: 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
type: small
molecule: O=C1NC(=O)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
Task: mol_opt
src_iupac: N'-hydroxy-N-phenyloctanediamide
type: small
molecule: O=C(CCCCCCC(=O)Nc1ccccc1)NO
Task: mol_opt
src_iupac: 2-acetamido-N-benzyl-2-[methoxy(methyl)amino]acetamide
type: small
molecule: CON(C)C(NC(C)=O)C(=O)NCc1ccccc1
Task: mol_opt
type: small
molecule: O=C(C=Cc1ccc(C(=O)c2ccc3ccccc3n2)cc1)NO
Task: mol_opt
src_iupac: 2-[5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
type: small
molecule: O=C(O)CN1C(=O)SC(=Cc2cccc([N+](=O)[O-])c2)C1=O
Task: mol_opt
src_iupac: N-hydroxy-4-[4-(4-phenylbutyl)phenyl]butanamide
type: small
molecule: O=C(CCCc1ccc(CCCCc2ccccc2)cc1)NO
Task: mol_opt
src_iupac: 1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)hex-5-yn-1-one
type: small
molecule: C#CCCCC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2
Task: mol_opt
src_iupac: 3-[4-[benzenesulfonyl(methyl)amino]phenyl]-N-hydroxyprop-2-enamide
type: small
molecule: CN(c1ccc(C=CC(=O)NO)cc1)S(=O)(=O)c1ccccc1
Task: mol_opt
src_iupac: N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide
type: small
molecule: O=C(NC(=S)NCc1ccco1)c1ccc([N+](=O)[O-])cc1
Task: mol_opt
src_iupac: N-[1-[4-[2-(2-methylsulfanylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
type: small
molecule: CSc1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1
Task: mol_opt
src_iupac: [3-[(4-methoxybenzoyl)amino]phenyl] furan-2-carboxylate
type: small
molecule: COc1ccc(C(=O)Nc2cccc(OC(=O)c3ccco3)c2)cc1
Task: mol_opt
src_iupac: 2-[carbamimidoyl(methyl)amino]-N-(4-sulfamoylphenyl)acetamide
type: small
molecule: CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=N)N
Task: mol_opt
src_iupac: 1-(4-hexoxyphenyl)-3-piperidin-1-ylpropan-1-one
type: small
molecule: CCCCCCOc1ccc(C(=O)CCN2CCCCC2)cc1
Task: mol_opt
src_iupac: 2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)prop-2-enamide
type: small
molecule: CC(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)NCCCO
Task: mol_opt
src_iupac: N-[[3-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
type: small
molecule: CC(=O)NCC1CN(c2ccc(C(C)=NO)cc2)C(=O)O1
Task: mol_opt
src_iupac: 5-chloro-2-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
type: small
molecule: CC(=NO)c1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1
Task: mol_opt
src_iupac: 2-(2-ethylsulfanylethylsulfanyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole
type: small
molecule: CCSCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
Task: mol_opt
src_iupac: 3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enoic acid
type: small
molecule: O=C(O)C=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12
Task: mol_opt
src_iupac: 4-(2-bromoethylsulfanylmethyl)-7-methoxychromen-2-one
type: small
molecule: COc1ccc2c(CSCCBr)cc(=O)oc2c1
Task: mol_opt
type: small
molecule: O=C(OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)C1CCCN1
Task: mol_opt
src_iupac: 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
type: small
molecule: COc1ccc(CCNC(=O)CSc2nncn2N)cc1OC
Task: mol_opt
src_iupac: 4-methyl-7-pent-4-ynoxychromen-2-one
type: small
molecule: C#CCCCOc1ccc2c(C)cc(=O)oc2c1
Task: mol_opt
src_iupac: 1-[2-(2,4-dichlorophenyl)-3-prop-2-ynoxypropyl]-1,2,4-triazole
type: small
molecule: C#CCOCC(Cn1cncn1)c1ccc(Cl)cc1Cl
Task: mol_opt
src_iupac: [4-ethyl-2-(4-methylbenzoyl)phenyl] acetate
type: small
molecule: CCc1ccc(OC(C)=O)c(C(=O)c2ccc(C)cc2)c1
Task: mol_opt
src_iupac: 1,3,7-trimethylpurine-2,6-dione
type: small
molecule: Cn1c(=O)c2c(ncn2C)n(C)c1=O
Task: mol_opt
src_iupac: 3-(4-amino-3-hydroxyphenyl)-N-(3-chlorophenyl)prop-2-enamide
type: small
molecule: Nc1ccc(C=CC(=O)Nc2cccc(Cl)c2)cc1O
Task: mol_opt
type: small
molecule: Cc1cn(C2CC(NC(=O)CC(=O)O)C(CO)O2)c(=O)[nH]c1=O
Task: mol_opt
src_iupac: N-[3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide
type: small
molecule: CC(N)C(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
Task: mol_opt
src_iupac: 1-cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine
type: small
molecule: CN=C(NC#N)NCCn1nc(-c2ccccc2)ccc1=O
Task: mol_opt
src_iupac: N'-hydroxy-2-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]ethanimidamide
type: small
molecule: COc1nc(OCC(=N)NO)nc(N2CCOCC2)n1
Task: mol_opt
src_iupac: 4-[2-(2-tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole
type: small
molecule: Cc1nc(C#Cc2cnc(SC(C)(C)C)nc2)cs1
Task: mol_opt
src_iupac: 1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide
type: small
molecule: C[N+]([O-])=Cc1ccc2c(c1)OCO2
Task: mol_opt
type: small
molecule: NC(=NO)c1ccc(C=Cc2ccc(O)cc2)cc1
Task: mol_opt
src_iupac: 2-(2-aminophenyl)benzo[h]chromen-4-one
type: small
molecule: Nc1ccccc1-c1cc(=O)c2ccc3ccccc3c2o1
Task: mol_opt
src_iupac: 3-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
type: middle
molecule: NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
Task: mol_opt
src_iupac: N-phenyl-4-[[4-(2-phenylethenyl)phenyl]methyl]piperazine-1-carboxamide
type: middle
molecule: O=C(Nc1ccccc1)N1CCN(Cc2ccc(C=Cc3ccccc3)cc2)CC1
Task: mol_opt
src_iupac: N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
type: middle
molecule: O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1
Task: mol_opt
src_iupac: [4-methyl-3-[(3-nitrophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
type: middle
molecule: Cc1c(Cc2cccc([N+](=O)[O-])c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
Task: mol_opt
src_iupac: [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] benzoate
type: middle
molecule: O=C(COC(=O)c1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1
Task: mol_opt
src_iupac: N'-hydroxy-4-[5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]benzenecarboximidamide
type: middle
molecule: Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(N3CCC(CO)C3)c2c1=O
Task: mol_opt
src_iupac: 3-benzylsulfonyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
type: middle
molecule: COCCSc1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1
Task: mol_opt
src_iupac: N-(4-piperidin-1-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
type: middle
molecule: O=C(CSc1ncccn1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
Task: mol_opt
src_iupac: 3-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
type: middle
molecule: O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc([N+](=O)[O-])c1
Task: mol_opt
src_iupac: [4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl] propanoate
type: middle
molecule: CCC(=O)Oc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
Task: mol_opt
src_iupac: 4-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-N-hydroxybutanamide
type: middle
molecule: O=C(CCCC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1)NO
Task: mol_opt
src_iupac: 1-[5-(4-nitropyridin-2-yl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one
type: middle
molecule: O=C(CCCCCCc1ccccc1)c1ncc(-c2cc([N+](=O)[O-])ccn2)o1
Task: mol_opt
src_iupac: 2-ethyl-9-methyl-13-[(1-oxidopyridin-1-ium-4-yl)oxymethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
type: middle
molecule: CCN1c2ncc(COc3cc[n+]([O-])cc3)cc2C(=O)N(C)c2cccnc21
Task: mol_opt
src_iupac: N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3,4-dimethoxybenzamide
type: middle
molecule: COc1ccc(C(=O)Nc2ccccc2-c2nc3ncccc3[nH]2)cc1OC
Task: mol_opt
src_iupac: 6-amino-7-(1,3-benzothiazol-2-yl)-5-[3-(dimethylamino)propyl]pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
type: middle
molecule: CN(C)CCCn1c(N)c(-c2nc3ccccc3s2)c2nc(C#N)c(C#N)nc21
Task: mol_opt
src_iupac: N-[1-(3-nitrophenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
type: middle
molecule: O=C(NCC1CCCO1)C(=Cc1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
Task: mol_opt
type: middle
molecule: O=C(C=Cc1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1)NO
Task: mol_opt
src_iupac: N-hydroxy-2,2-dimethyl-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)butanediamide
type: middle
molecule: CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(C)(C)C(=O)NO
Task: mol_opt
src_iupac: 3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile
type: middle
molecule: COc1cc(C=C(C#N)c2ccccn2)ccc1OCc1ccccc1Cl
Task: mol_opt
src_iupac: 8-[(4-aminophenyl)methyl]-3-butyl-1-prop-2-enyl-7H-purine-2,6-dione
type: middle
molecule: C=CCn1c(=O)c2[nH]c(Cc3ccc(N)cc3)nc2n(CCCC)c1=O
Task: mol_opt
src_iupac: [2-(benzenesulfonyl)-3,3-diethyl-4-oxoazetidin-1-yl]methyl benzoate
type: middle
molecule: CCC1(CC)C(=O)N(COC(=O)c2ccccc2)C1S(=O)(=O)c1ccccc1
Task: mol_opt
src_iupac: 1-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dichlorophenyl)urea
type: middle
molecule: Nc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1
Task: mol_opt
src_iupac: 5-methoxy-4-nitro-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
type: middle
molecule: COc1cc(N)c(C=Cc2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
Task: mol_opt
src_iupac: 3-(4-methylphenyl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
type: middle
molecule: Cc1ccc(SCCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
Task: mol_opt
src_iupac: 2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-(prop-2-enylcarbamoyl)acetamide
type: middle
molecule: C=CCNC(=O)NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
Task: mol_opt
src_iupac: N-hydroxy-7,7-bis(1H-indol-3-yl)heptanamide
type: middle
molecule: O=C(CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)NO
Task: mol_opt
src_iupac: N-[3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
type: middle
molecule: Cc1ccc(NC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1
Task: mol_opt
src_iupac: 3-methyl-7-(1-pyrimidin-2-ylsulfanylpropan-2-yl)-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
type: middle
molecule: Cc1cc2c(c(=O)o1)C=C1CCC(C(C)CSc3ncccn3)CC1O2
Task: mol_opt
src_iupac: 3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
type: middle
molecule: O=C1CC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccccc1
Task: mol_opt
src_iupac: 3-(4-methoxy-3-nitrophenyl)-2-methyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
type: middle
molecule: COc1ccc(C=C(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
Task: mol_opt
src_iupac: 5-chloro-N-[2-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]ethyl]-2-methoxybenzamide
type: middle
molecule: COc1ccc(Cl)cc1C(=O)NCCc1ccc(CCC(=O)NO)cc1
Task: mol_opt
src_iupac: [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] thiophene-2-carboxylate
type: middle
molecule: O=C(Oc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O)c1cccs1
Task: mol_opt
src_iupac: 5-[2-fluoro-4-[2-(pyrimidin-4-ylsulfanylmethyl)phenyl]phenyl]pyrazin-2-amine
type: middle
molecule: Nc1cnc(-c2ccc(-c3ccccc3CSc3ccncn3)cc2F)cn1
Task: mol_opt
src_iupac: 5-(2-cyclopropyl-1,3-oxazol-5-yl)-N-(2-ethoxyphenyl)-2-methylbenzenesulfonamide
type: middle
molecule: CCOc1ccccc1NS(=O)(=O)c1cc(-c2cnc(C3CC3)o2)ccc1C
Task: mol_opt
src_iupac: N-[4-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3,4-dimethoxybenzamide
type: middle
molecule: COc1ccc(C(=O)Nc2ccc(-c3nc4ncccc4[nH]3)cc2)cc1OC
Task: mol_opt
src_iupac: N-(2-fluoropyridin-4-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
type: middle
molecule: O=C(Nc1ccnc(F)c1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
Task: mol_opt
src_iupac: 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-phenoxyphenyl)acetamide
type: middle
molecule: O=C(CSc1cccc[n+]1[O-])Nc1ccccc1Oc1ccccc1
Task: mol_opt
src_iupac: butyl 4-[(4-thiophen-2-yloxane-4-carbonyl)amino]benzoate
type: middle
molecule: CCCCOC(=O)c1ccc(NC(=O)C2(c3cccs3)CCOCC2)cc1
Task: mol_opt
src_iupac: dimethyl 4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
type: middle
molecule: COC(=O)C1=C(C)N=C(C)C(=C(O)OC)C1c1ccc(Cl)c([N+](=O)[O-])c1
Task: mol_opt
src_iupac: 1-(1-phenylethyl)-3-[3-(1-pyridin-2-ylethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
type: middle
molecule: CC(NC(=O)Nc1cc2[nH]nc(NC(C)c3ccccn3)c2cn1)c1ccccc1
Task: mol_opt
src_iupac: 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-N-(3-fluorophenyl)naphthalene-1-carboxamide
type: large
molecule: COc1ccc(NC(=O)COc2ccc(C(=O)Nc3cccc(F)c3)c3ccccc23)cc1OC
Task: mol_opt
src_iupac: 2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(2H-tetrazol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
type: large
molecule: Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)Nc1nn[nH]n1
Task: mol_opt
type: large
molecule: CC(CCCNc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
Task: mol_opt
src_iupac: 2-chloro-N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]acetamide
type: large
molecule: O=C(CCl)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1
Task: mol_opt
type: large
molecule: CC1=C(CC(=O)OCCCCO)c2cc(F)ccc2C1=Cc1ccc(S(C)(=O)=O)cc1
Task: mol_opt
src_iupac: 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol
type: large
molecule: Nc1cnc(-c2ccc(C3CCC3)c(OCC(O)CNc3cc(N)ncn3)c2F)cn1
Task: mol_opt
src_iupac: 2-[[4-[4-[(3-methoxybenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
type: large
molecule: COc1cccc(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)cc2)c1
Task: mol_opt
src_iupac: N-[4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl]-2-thiophen-2-ylacetamide
type: large
molecule: NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(NC(=O)Cc4cccs4)cc3)n2)cc1
Task: mol_opt
src_iupac: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
type: large
molecule: Cc1oc(=O)oc1COC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
Task: mol_opt
src_iupac: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[(2-fluorophenyl)sulfamoyl]benzamide
type: large
molecule: Cc1c(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c(=O)n(-c2ccccc2)n1C
Task: mol_opt
src_iupac: 6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
type: large
molecule: CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1
Task: mol_opt
src_iupac: N-[2-(morpholine-4-carbonyl)phenyl]-4-(phenylsulfanylmethyl)benzamide
type: large
molecule: O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(CSc2ccccc2)cc1
Task: mol_opt
src_iupac: 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-(2-hydroxy-1-phenylethyl)-N-methylbenzamide
type: large
molecule: CN(C(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)C(CO)c1ccccc1
Task: mol_opt
src_iupac: N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-ylsulfanylpropanamide
type: large
molecule: CC(Sc1ncccn1)C(=O)Nc1ncc(Cc2cccc3ccccc23)s1
Task: mol_opt
src_iupac: butyl 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
type: large
molecule: CCCCOC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
Task: mol_opt
src_iupac: 3-[3-[(6-amino-2,3-difluoropyridin-4-yl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
type: large
molecule: Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2F)c1
Task: mol_opt
src_iupac: 2-[[2-[3-(furan-2-yl)prop-2-enoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
type: large
molecule: O=C(C=Cc1ccco1)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
Task: mol_opt
src_iupac: 2-[[4-[4-[(3-fluorophenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
type: large
molecule: CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(COc3cccc(F)c3)cc2)cc1)C(=O)O
Task: mol_opt
src_iupac: 2-chloro-5-[5-[[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
type: large
molecule: Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1
Task: mol_opt
src_iupac: N-[8-[2-hydroxy-3-[methyl(methylcarbamoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
type: large
molecule: CNC(=O)N(C)CC(O)CN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2