blc-org/A-secret-data-repo huggingface dataset:
Task: mol_opt
src_iupac: 5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
type: small
molecule: c1ccc(-c2cc(NCc3cccnc3)n3nccc3n2)cc1
Task: mol_opt
src_iupac: 4-bromo-8-nitro-1H-quinolin-2-one
type: small
molecule: O=c1cc(Br)c2cccc([N+](=O)[O-])c2[nH]1
Task: mol_opt
src_iupac: 2-[(2-piperidin-1-ylpyrimidin-4-yl)amino]benzoic acid
type: small
molecule: O=C(O)c1ccccc1Nc1ccnc(N2CCCCC2)n1
Task: mol_opt
src_iupac: N-(3-chloro-4-methylphenyl)-6,7-dimethoxy-N-methylquinazolin-4-amine
type: small
molecule: COc1cc2ncnc(N(C)c3ccc(C)c(Cl)c3)c2cc1OC
Task: mol_opt
src_iupac: N-benzyl-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-amine
type: small
molecule: COc1ccc(-c2cc3c(NCc4ccccc4)ncnc3o2)cc1
Task: mol_opt
src_iupac: [3-(benzenesulfonyl)-7-methyl-2-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol
type: small
molecule: CNc1nn2c(C)cc(CO)nc2c1S(=O)(=O)c1ccccc1
Task: mol_opt
src_iupac: 4-[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
type: small
molecule: Nc1nonc1-c1nc2ccccc2n1Cc1ccncc1
Task: mol_opt
src_iupac: N-[7-(2-methylprop-1-enyl)isoquinolin-3-yl]cyclopropanecarboxamide
type: small
molecule: CC(C)=Cc1ccc2cc(NC(=O)C3CC3)ncc2c1
Task: mol_opt
src_iupac: 2-ethyl-5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
type: small
molecule: CCc1[nH]c2ccc(OC)cc2c1C1=CCNCC1
Task: mol_opt
src_iupac: 2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-5-methylphenol
type: small
molecule: Cc1ccc(-c2nnc(SCc3ccccc3)o2)c(O)c1
Task: mol_opt
src_iupac: 2-[(4-phenyl-1,2,5-oxadiazol-3-yl)sulfanyl]acetic acid
type: small
molecule: O=C(O)CSc1nonc1-c1ccccc1
Task: mol_opt
src_iupac: N-benzyl-4-(dimethylamino)benzamide
type: small
molecule: CN(C)c1ccc(C(=O)NCc2ccccc2)cc1
Task: mol_opt
src_iupac: N-(2-aminophenyl)-4-[(pyrimidin-2-ylamino)methyl]benzamide
type: small
molecule: Nc1ccccc1NC(=O)c1ccc(CNc2ncccn2)cc1
Task: mol_opt
src_iupac: 1-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-(1-phenylethyl)urea
type: small
molecule: COc1n[nH]c2cc(NC(=O)NC(C)c3ccccc3)ncc12
Task: mol_opt
src_iupac: N-butan-2-yl-6,7-dimethoxyquinazolin-4-amine
type: small
molecule: CCC(C)Nc1ncnc2cc(OC)c(OC)cc12
Task: mol_opt
src_iupac: methyl 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanyl]acetate
type: small
molecule: COC(=O)CSc1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
Task: mol_opt
src_iupac: 4-methyl-2-pyridin-2-yl-1H-benzimidazole
type: small
molecule: Cc1cccc2[nH]c(-c3ccccn3)nc12
Task: mol_opt
src_iupac: N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide
type: small
molecule: CN1CCC(c2c[nH]c3ccc(N=C(N)c4cccs4)cc23)CC1
Task: mol_opt
src_iupac: 4-(2,4,6-trimethoxyphenyl)pyrimidin-2-amine
type: small
molecule: COc1cc(OC)c(-c2ccnc(N)n2)c(OC)c1
Task: mol_opt
src_iupac: 6,7-dimethoxy-N-propan-2-ylquinazolin-4-amine
type: small
molecule: COc1cc2ncnc(NC(C)C)c2cc1OC
Task: mol_opt
src_iupac: 2-N-[4-(4-chlorophenoxy)phenyl]pyridine-2,4-diamine
type: small
molecule: Nc1ccnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1
Task: mol_opt
src_iupac: 2,5-diphenyl-1H-imidazole
type: small
molecule: c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
Task: mol_opt
src_iupac: 4-(5-pyrazin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
type: small
molecule: c1cnc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cn1
Task: mol_opt
src_iupac: N-benzyl-9-propan-2-ylpurin-6-amine
type: small
molecule: CC(C)n1cnc2c(NCc3ccccc3)ncnc21
Task: mol_opt
src_iupac: N-[(2-methoxy-5-methylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine
type: small
molecule: COc1ccc(SC)cc1CNC1CCCNC1c1ccccc1
Task: mol_opt
src_iupac: 2-[(1-benzyltriazol-4-yl)methylsulfanyl]-5-cyclopentyl-1,3,4-oxadiazole
type: small
molecule: c1ccc(Cn2cc(CSc3nnc(C4CCCC4)o3)nn2)cc1
Task: mol_opt
src_iupac: 6-methyl-5-[2-(trifluoromethyl)phenyl]-1H-indazole
type: small
molecule: Cc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
Task: mol_opt
src_iupac: 4-(azepan-1-yl)-2-pyridin-4-ylquinazoline
type: small
molecule: c1ccc2c(N3CCCCCC3)nc(-c3ccncc3)nc2c1
Task: mol_opt
src_iupac: 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
type: small
molecule: COc1ccc(-c2nnc(SCC#N)o2)cc1
Task: mol_opt
src_iupac: N-[7-(1-methylpyrazol-3-yl)oxyisoquinolin-3-yl]cyclopropanecarboxamide
type: small
molecule: Cn1ccc(Oc2ccc3cc(NC(=O)C4CC4)ncc3c2)n1
Task: mol_opt
src_iupac: [3-[(2-pyridin-3-ylquinazolin-4-yl)amino]phenyl]methanol
type: small
molecule: OCc1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
Task: mol_opt
src_iupac: 8-(benzylamino)-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
type: small
molecule: Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccccc3)ncc1CC2
Task: mol_opt
src_iupac: 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
type: small
molecule: Cc1sc2ncnc(NCCCO)c2c1C
Task: mol_opt
src_iupac: 6-[7-chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile
type: small
molecule: CCNc1nc2cc(Cl)c(C#CCCCC#N)cc2nc1NCC
Task: mol_opt
src_iupac: 1-benzyl-2-phenylbenzimidazole
type: small
molecule: c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1
Task: mol_opt
src_iupac: N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
type: small
molecule: COc1ccc2nc(NC(=O)CSc3ccccc3)sc2c1
Task: mol_opt
src_iupac: 2,4,5-triphenyl-1H-imidazole
type: small
molecule: c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
Task: mol_opt
src_iupac: 1-[1-(4-fluorophenyl)ethyl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
type: small
molecule: COc1n[nH]c2cc(NC(=O)NC(C)c3ccc(F)cc3)ncc12
Task: mol_opt
src_iupac: [2-(furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
type: small
molecule: COc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1OC
Task: mol_opt
src_iupac: 5-[(4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
type: small
molecule: O=C1NC(=O)C(=Cc2ccc(O)cc2)N1
Task: mol_opt
type: middle
molecule: CC(CO)COc1n[nH]c2cc(NC(=O)NC(C)c3ccccc3)ncc12
Task: mol_opt
src_iupac: 1-(1-phenylethyl)-3-(3-phenylmethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
type: middle
molecule: CC(NC(=O)Nc1cc2[nH]nc(OCc3ccccc3)c2cn1)c1ccccc1
Task: mol_opt
src_iupac: N-(4-chlorophenyl)-4-(1-pyridin-4-ylethyl)phthalazin-1-amine
type: middle
molecule: CC(c1ccncc1)c1nnc(Nc2ccc(Cl)cc2)c2ccccc12
Task: mol_opt
type: middle
molecule: CCC(O)COc1n[nH]c2cc(NC(=O)NC(C)c3ccccc3)ncc12
Task: mol_opt
src_iupac: 3-[4-(2-methoxyphenyl)phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid
type: middle
molecule: COc1ccccc1-c1ccc(CC(NC(=O)Cn2cnnn2)C(=O)O)cc1
Task: mol_opt
src_iupac: 5-bromo-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-morpholin-4-ylpyrimidin-4-amine
type: middle
molecule: Brc1cnc(N2CCOCC2)nc1Nc1cc(C2CC2)[nH]n1
Task: mol_opt
src_iupac: 4-[4-(4-fluorophenyl)-2-oxopyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
type: middle
molecule: CC(CCn1ccc(-c2ccc(F)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O
Task: mol_opt
type: middle
molecule: COCCSc1n[nH]c2cc(NC(=O)NC(C)c3ccccc3)ncc12
Task: mol_opt
src_iupac: 1-[3-(2-methoxyethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
type: middle
molecule: COCCOc1n[nH]c2cc(NC(=O)NC(C)c3ccccc3)ncc12
Task: mol_opt
src_iupac: 1-[3-[(2,2-difluoroethylamino)methyl]-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
type: middle
molecule: CC(NC(=O)Nc1cc2[nH]nc(CNCC(F)F)c2cn1)c1ccccc1
Task: mol_opt
src_iupac: 2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
type: middle
molecule: CCCNC(=O)N1C(C#N)C(c2ccc(C3=CCCCC3)cc2)C1CO
Task: mol_opt
src_iupac: 4-[3-[5-(2,6-dimethylpyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]propyl]morpholine
type: middle
molecule: Cc1cc(-c2c(-c3ccc(F)cc3)ncn2CCCN2CCOCC2)cc(C)n1
Task: mol_opt
src_iupac: 5-amino-7-(3-aminopiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
type: middle
molecule: COc1c(N2CCCC(N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12
Task: mol_opt
src_iupac: 5-amino-1-cyclopropyl-7-(2,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
type: middle
molecule: CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C(C)CN1
Task: mol_opt
src_iupac: 1-(1-phenylethyl)-3-[3-(1,3-thiazol-5-ylmethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
type: middle
molecule: CC(NC(=O)Nc1cc2[nH]nc(OCc3cncs3)c2cn1)c1ccccc1
Task: mol_opt
src_iupac: 1-(3-methylsulfonyl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-(1-phenylethyl)urea
type: middle
molecule: CC(NC(=O)Nc1cc2[nH]nc(S(C)(=O)=O)c2cn1)c1ccccc1
Task: mol_opt
src_iupac: 6-(2,6-dichlorophenyl)-8-methyl-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
type: middle
molecule: CC(C)Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
Task: mol_opt
src_iupac: 4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one
type: middle
molecule: Cn1c(-c2ccnc(Oc3ccccc3)n2)c(-c2ccc(F)cc2)c(=O)n1C
Task: mol_opt
src_iupac: 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
type: middle
molecule: COc1cc(OC)cc(-c2nnc(SCC(=O)c3ccccc3)o2)c1
Task: mol_opt
src_iupac: 1-[3-(oxolan-2-ylmethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
type: middle
molecule: CC(NC(=O)Nc1cc2[nH]nc(OCC3CCCO3)c2cn1)c1ccccc1
Task: mol_opt
src_iupac: 1-[3-methoxy-4-(methoxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
type: middle
molecule: COCc1nc(NC(=O)NC(C)c2ccccc2)cc2[nH]nc(OC)c12
Task: mol_opt
src_iupac: N-[6-(2,6-dichlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]acetamide
type: middle
molecule: CC(=O)Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
Task: mol_opt
src_iupac: 1-(4-chlorophenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
type: middle
molecule: O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1Cl
Task: mol_opt
src_iupac: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
type: middle
molecule: CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1
Task: mol_opt
src_iupac: 1-(1-phenylethyl)-3-[3-[(2,2,2-trifluoroethylamino)methyl]-2H-pyrazolo[4,3-c]pyridin-6-yl]urea
type: middle
molecule: CC(NC(=O)Nc1cc2[nH]nc(CNCC(F)(F)F)c2cn1)c1ccccc1
Task: mol_opt
type: middle
molecule: COC(C)(C)COc1n[nH]c2cc(NC(=O)NC(C)c3ccccc3)ncc12
Task: mol_opt
src_iupac: 1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
type: middle
molecule: O=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)NC1CCCCC1
Task: mol_opt
src_iupac: N-(2-hydroxy-5-phenylphenyl)-4-(morpholin-4-ylmethyl)benzamide
type: middle
molecule: O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccc(CN2CCOCC2)cc1
Task: mol_opt
src_iupac: 1-(4-bromophenyl)-2-imidazol-1-yl-1-(4-methoxyphenyl)ethanol
type: middle
molecule: COc1ccc(C(O)(Cn2ccnc2)c2ccc(Br)cc2)cc1
Task: mol_opt
src_iupac: 8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
type: middle
molecule: CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CCN1
Task: mol_opt
src_iupac: 8-methyl-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one
type: middle
molecule: CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(C)c3n2)CC1
Task: mol_opt
src_iupac: 4-(2-methylbutan-2-ylamino)-6-(pyridin-3-ylmethylamino)-1,7-naphthyridine-3-carbonitrile
type: middle
molecule: CCC(C)(C)Nc1c(C#N)cnc2cnc(NCc3cccnc3)cc12
Task: mol_opt
src_iupac: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-phenylpropanamide
type: middle
molecule: CC(C(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1)c1ccccc1
Task: mol_opt
src_iupac: N-benzyl-2-iodo-9-propan-2-ylpurin-6-amine
type: middle
molecule: CC(C)n1cnc2c(NCc3ccccc3)nc(I)nc21
Task: mol_opt
src_iupac: 1-[3-(oxan-4-ylmethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
type: middle
molecule: CC(NC(=O)Nc1cc2[nH]nc(OCC3CCOCC3)c2cn1)c1ccccc1
Task: mol_opt
src_iupac: 1-[4-[3-[(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)oxymethyl]phenyl]phenyl]ethanone
type: middle
molecule: CC(=O)c1ccc(-c2cccc(COC3COc4nc([N+](=O)[O-])cn4C3)c2)cc1
Task: mol_opt
src_iupac: 7-chloro-1-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
type: middle
molecule: Cc1ccccc1-c1ccc(CC2NC(=O)c3cc(Cl)ccc3N(C)C2=O)cc1
Task: mol_opt
src_iupac: N-(2-hydroxy-3-methoxypropyl)-6-(1-phenylethylcarbamoylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
type: large
molecule: COCC(O)CNC(=O)c1n[nH]c2cc(NC(=O)NC(C)c3ccccc3)ncc12
Task: mol_opt
src_iupac: 4-methyl-3-[3-[4-(methylamino)-1,3,5-triazin-2-yl]pyridin-2-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide
type: large
molecule: CNc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)n1
Task: mol_opt
src_iupac: 2-[(2-ethoxycarbonyloxolane-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
type: large
molecule: CCOC(=O)C1(C(=O)NC(Cc2ccc(-c3ccccc3OC)cc2)C(=O)O)CCCO1
Task: mol_opt
src_iupac: N-(cyanomethyl)-2-[[1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
type: large
molecule: CC(C)CC(NC(c1ccc(-c2ccc(C#N)cc2)cc1)C(F)(F)F)C(=O)NCC#N
Task: mol_opt
src_iupac: 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
type: large
molecule: Cc1c(F)ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCN(C)CC2)c1Cl
Task: mol_opt
src_iupac: 6-(2,6-dichlorophenyl)-8-methyl-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one
type: large
molecule: CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
Task: mol_opt
src_iupac: 6-[[4-(2-chloro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
type: large
molecule: COc1cccc(Cl)c1-c1ccc(COC2COc3nc([N+](=O)[O-])cn3C2)cc1
Task: mol_opt
src_iupac: 1-[3-(3-methyl-4-oxoimidazolidine-1-carbonyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
type: large
molecule: CC(NC(=O)Nc1cc2[nH]nc(C(=O)N3CC(=O)N(C)C3)c2cn1)c1ccccc1
Task: mol_opt
src_iupac: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(4-methoxyphenyl)acetamide
type: large
molecule: COc1ccc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
Task: mol_opt
src_iupac: 4-(2-methoxy-N-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
type: large
molecule: COc1ccccc1N(C)c1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
Task: mol_opt
src_iupac: benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
type: large
molecule: O=C(NC(Cc1ccc(O)cc1)C(=O)NCC1CC(Br)=NO1)OCc1ccccc1
Task: mol_opt
src_iupac: 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1-methylpyrazol-4-yl)phenyl]pyrrol-2-yl]propanoic acid
type: large
molecule: Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-c2cnn(C)c2)cc1
Task: mol_opt
src_iupac: 7-chloro-1-methyl-3-[[4-(2-nitrophenyl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
type: large
molecule: CN1C(=O)C(Cc2ccc(-c3ccccc3[N+](=O)[O-])cc2)NC(=O)c2cc(Cl)ccc21
Task: mol_opt
src_iupac: N-(3,3-difluoro-2-hydroxypropyl)-6-(1-phenylethylcarbamoylamino)-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
type: large
molecule: CC(NC(=O)Nc1cc2[nH]nc(C(=O)NCC(O)C(F)F)c2cn1)c1ccccc1
Task: mol_opt
src_iupac: 6-(2,6-dichlorophenyl)-2-(hexylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
type: large
molecule: CCCCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
Task: mol_opt
src_iupac: 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one
type: large
molecule: CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2O)n1
Task: mol_opt
src_iupac: 5-[[3-methoxy-4-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]pyrimidine-2,4-diamine
type: large
molecule: COc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccc(-c2csnn2)cc1
Task: mol_opt
src_iupac: 8-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-phenylmethoxypteridin-7-one
type: large
molecule: COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(OCc3ccccc3)nc21
Task: mol_opt
src_iupac: 1-[1-(4-fluorophenyl)ethyl]-3-[3-[2-(trifluoromethoxy)ethoxy]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
type: large
molecule: CC(NC(=O)Nc1cc2[nH]nc(OCCOC(F)(F)F)c2cn1)c1ccc(F)cc1
Task: mol_opt
src_iupac: 6-(2,6-dichlorophenyl)-8-methyl-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
type: large
molecule: Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCN3CCOCC3)nc21