blc-org/A-secret-data-repo huggingface dataset:
Task: mol_opt
src_iupac: N-tert-butyl-2-phenylquinolin-4-amine
type: small
molecule: CC(C)(C)Nc1cc(-c2ccccc2)nc2ccccc12
Task: mol_opt
src_iupac: propan-2-yl 2-[3-(furan-2-yl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
type: small
molecule: Cc1sc(NC(=O)C=Cc2ccco2)c(C(=O)OC(C)C)c1C
Task: mol_opt
src_iupac: 9-benzyl-N-ethyl-N-methylpurin-6-amine
type: small
molecule: CCN(C)c1ncnc2c1ncn2Cc1ccccc1
Task: mol_opt
src_iupac: 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
type: small
molecule: O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
Task: mol_opt
src_iupac: 1-(4-iodophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
type: small
molecule: CC1(C)N=C(N)N=C(N)N1c1ccc(I)cc1
Task: mol_opt
src_iupac: 1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-(1-phenylethyl)urea
type: small
molecule: CCOc1n[nH]c2cc(NC(=O)NC(C)c3ccccc3)ncc12
Task: mol_opt
type: small
molecule: Cc1noc(C)c1C(=O)N1CCC2CC(c3ccncn3)OC2C1
Task: mol_opt
src_iupac: 1-tert-butyl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
type: small
molecule: CC(C)(C)n1ncc2c1NC(=O)CC2c1cccs1
Task: mol_opt
src_iupac: 3-methyl-7-(5-phenoxypyridin-3-yl)-3-azabicyclo[3.3.1]non-6-ene
type: small
molecule: CN1CC2C=C(c3cncc(Oc4ccccc4)c3)CC(C2)C1
Task: mol_opt
src_iupac: ethyl 2-benzamido-2-phenylacetate
type: small
molecule: CCOC(=O)C(NC(=O)c1ccccc1)c1ccccc1
Task: mol_opt
src_iupac: 1-cycloheptyl-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea
type: small
molecule: CCC(C)C(=O)N1CCC(NC(=O)NC2CCCCCC2)CC1
Task: mol_opt
src_iupac: pentyl 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
type: small
molecule: CCCCCOC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
Task: mol_opt
type: small
molecule: CSC1OC(n2cnc3c(N)nc(F)nc32)C(O)C1O
Task: mol_opt
src_iupac: N,N-diethyl-1-oxido-4-oxo-1,2,4-benzotriazin-4-ium-3-amine
type: small
molecule: CCN(CC)c1n[n+]([O-])c2ccccc2[n+]1[O-]
Task: mol_opt
src_iupac: 4-[4-(ethylamino)phenyl]sulfonylaniline
type: small
molecule: CCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
Task: mol_opt
src_iupac: 1-[4-(4-bromophenoxy)butyl]piperidine
type: small
molecule: Brc1ccc(OCCCCN2CCCCC2)cc1
Task: mol_opt
src_iupac: N-benzyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
type: small
molecule: FC(F)(F)c1ccccc1-c1nccc(NCc2ccccc2)n1
Task: mol_opt
src_iupac: N-hydroxy-N-[4-(2-phenylethenyl)phenyl]acetamide
type: small
molecule: CC(=O)N(O)c1ccc(C=Cc2ccccc2)cc1
Task: mol_opt
src_iupac: (4-butoxyphenyl)-pyrrolidin-1-ylmethanone
type: small
molecule: CCCCOc1ccc(C(=O)N2CCCC2)cc1
Task: mol_opt
src_iupac: 1-(2-butoxyphenyl)-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)urea
type: small
molecule: CCCCOc1ccccc1NC(=O)NC1CC2CCC(C1)N2C
Task: mol_opt
src_iupac: N-(2-phenoxyphenyl)-2-piperidin-1-ylacetamide
type: small
molecule: O=C(CN1CCCCC1)Nc1ccccc1Oc1ccccc1
Task: mol_opt
src_iupac: 4-[5-(2,3-dichlorophenyl)pyridin-2-yl]morpholine
type: small
molecule: Clc1cccc(-c2ccc(N3CCOCC3)nc2)c1Cl
Task: mol_opt
src_iupac: 11-(trifluoromethyl)-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine
type: small
molecule: FC(F)(F)c1ccc2c(c1)nc1n2CCOc2ccccc2-1
Task: mol_opt
src_iupac: 6-methyl-2-(4-methylphenyl)-3-(thiophen-3-ylmethyl)imidazo[1,2-a]pyridine
type: small
molecule: Cc1ccc(-c2nc3ccc(C)cn3c2Cc2ccsc2)cc1
Task: mol_opt
src_iupac: 6-(2-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
type: small
molecule: COc1cccc(C(C)Nc2cc(-c3ccccc3F)nc(C)n2)c1
Task: mol_opt
src_iupac: 8-[(1-propylpiperidin-4-yl)methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
type: small
molecule: CCCN1CCC(COc2nc3ccsc3n3cccc23)CC1
Task: mol_opt
src_iupac: 1-phenyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
type: small
molecule: O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCCC2)cc1
Task: mol_opt
src_iupac: 5-[(3,5-dimethoxy-4-pyrrol-1-ylphenyl)methyl]pyrimidine-2,4-diamine
type: small
molecule: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1-n1cccc1
Task: mol_opt
src_iupac: 1-(3,4-dimethoxyphenyl)propan-1-ol
type: small
molecule: CCC(O)c1ccc(OC)c(OC)c1
Task: mol_opt
src_iupac: methyl 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
type: small
molecule: COC(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1
Task: mol_opt
src_iupac: 2-(3-phenylprop-2-enylsulfanyl)-5-pyridin-3-yl-1,3,4-oxadiazole
type: small
molecule: C(=Cc1ccccc1)CSc1nnc(-c2cccnc2)o1
Task: mol_opt
src_iupac: N-phenyl-6-(1,3-thiazol-5-yl)quinazolin-4-amine
type: small
molecule: c1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1
Task: mol_opt
src_iupac: 6-(3-chlorophenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
type: small
molecule: Cc1c(Sc2cccc(Cl)c2)n(COCCO)c(=O)[nH]c1=O
Task: mol_opt
src_iupac: 3-[5-[2-(2,5-difluorophenyl)ethynyl]pyridin-2-yl]-6,6-dimethyl-1,3-oxazinan-2-one
type: small
molecule: CC1(C)CCN(c2ccc(C#Cc3cc(F)ccc3F)cn2)C(=O)O1
Task: mol_opt
src_iupac: 1-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbenzimidazol-2-one
type: small
molecule: Cn1c(=O)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21
Task: mol_opt
src_iupac: 1-(4-methoxyphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
type: small
molecule: COc1ccc(NC(=O)Nc2nnc(N3CCCC3)s2)cc1
Task: mol_opt
src_iupac: 3-[(2-chlorobenzoyl)amino]-N-hydroxy-4-methoxybenzamide
type: small
molecule: COc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1Cl
Task: mol_opt
src_iupac: 7,8-dimethoxy-1-(4-nitrophenyl)-3,5-dihydro-2,3-benzodiazepin-4-one
type: small
molecule: COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=NNC(=O)C2
Task: mol_opt
src_iupac: 2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one
type: small
molecule: COc1cc2nc(C(C)(C)C)oc(=O)c2cc1OC
Task: mol_opt
src_iupac: 6-amino-9-benzyl-2-phenyl-7H-purin-8-one
type: small
molecule: Nc1nc(-c2ccccc2)nc2c1nc(O)n2Cc1ccccc1
Task: mol_opt
src_iupac: [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
type: middle
molecule: COc1ccccc1N1CCN(C2CCCN(C(=O)c3csc(C)n3)C2)CC1
Task: mol_opt
src_iupac: diethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
type: middle
molecule: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(F)cccc1Cl
Task: mol_opt
src_iupac: N-cyclohexyl-2-(3,5-dimethylpiperidin-1-yl)-2-quinolin-4-ylacetamide
type: middle
molecule: CC1CC(C)CN(C(C(=O)NC2CCCCC2)c2ccnc3ccccc23)C1
Task: mol_opt
src_iupac: 3-(2,6-dichlorophenyl)-N-[4-(ethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
type: middle
molecule: CCNc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
Task: mol_opt
src_iupac: 5-[2-fluoro-4-[2-(5-methoxypyrimidin-2-yl)oxyphenyl]phenyl]pyrazin-2-amine
type: middle
molecule: COc1cnc(Oc2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)nc1
Task: mol_opt
src_iupac: 6-(4,7-dimethoxy-1-benzofuran-2-yl)-2-methylsulfanylimidazo[2,1-b][1,3,4]thiadiazole
type: middle
molecule: COc1ccc(OC)c2oc(-c3cn4nc(SC)sc4n3)cc12
Task: mol_opt
src_iupac: 4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)butanamide
type: middle
molecule: CCCCC(CC)CNC(=O)CCCn1c(=O)[nH]c2ccsc2c1=O
Task: mol_opt
src_iupac: 4-[4-(4-cyanophenyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
type: middle
molecule: CC(CCc1ccc(-c2ccc(C#N)cc2)cc1)(C(=O)NO)S(C)(=O)=O
Task: mol_opt
src_iupac: 5-chloro-2-(3-chlorophenyl)-4-(4-methoxyphenoxy)pyridazin-3-one
type: middle
molecule: COc1ccc(Oc2c(Cl)cnn(-c3cccc(Cl)c3)c2=O)cc1
Task: mol_opt
src_iupac: 3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-N-[2-(dimethylamino)ethyl]-5-fluorobenzamide
type: middle
molecule: CN(C)CCNC(=O)c1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1
Task: mol_opt
src_iupac: 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methylpyridin-2-amine
type: middle
molecule: Cc1cc(N)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
Task: mol_opt
src_iupac: N-[4-(propylcarbamoyl)phenyl]-5-pyridin-4-yl-1,3-dihydroisoindole-2-carboxamide
type: middle
molecule: CCCNC(=O)c1ccc(NC(=O)N2Cc3ccc(-c4ccncc4)cc3C2)cc1
Task: mol_opt
type: middle
molecule: Cc1cc(C(=O)N2CCC3CN(c4ncccn4)CCOC3C2)c(C)o1
Task: mol_opt
src_iupac: 3-cyano-4-(2-fluorophenoxy)-N-(5-fluoropyridin-2-yl)benzenesulfonamide
type: middle
molecule: N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccccc1F
Task: mol_opt
src_iupac: N-hydroxy-2-(3-methyl-4-methylsulfanylphenoxy)-N'-(pyridin-4-ylmethyl)pyridine-3-carboximidamide
type: middle
molecule: CSc1ccc(Oc2ncccc2C(=NO)NCc2ccncc2)cc1C
Task: mol_opt
src_iupac: 4-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
type: middle
molecule: COc1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)c1
Task: mol_opt
src_iupac: 1-methyl-N-[2-(3-methylphenyl)ethyl]-4H-thiochromeno[4,3-c]pyrazole-3-carboxamide
type: middle
molecule: Cc1cccc(CCNC(=O)c2nn(C)c3c2CSc2ccccc2-3)c1
Task: mol_opt
src_iupac: 5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
type: middle
molecule: O=C1NC(=O)C(=Cc2ccc(OCc3ccccc3)c(Br)c2)S1
Task: mol_opt
src_iupac: N-[4-cyano-3-(trifluoromethyl)phenyl]-5-propyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
type: middle
molecule: CCCC1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC(C(F)(F)F)=NN1
Task: mol_opt
src_iupac: 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
type: middle
molecule: O=[N+]([O-])c1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1
Task: mol_opt
type: middle
molecule: COc1cccc(C(=O)OCC(C)C2CCC3C(O)CCCC23C)c1
Task: mol_opt
src_iupac: 2-[(2-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
type: middle
molecule: COc1cc(-c2nnc(SCc3ccccc3Cl)o2)cc(OC)c1OC
Task: mol_opt
src_iupac: 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole
type: middle
molecule: CC(C)(C)Cc1nc2cc(S(=O)(=O)CC3CCNCC3)ccc2n1CC1CC1
Task: mol_opt
src_iupac: 6-chloro-5-[4-[3-(oxetan-3-yl)propoxy]phenyl]-1H-indole-3-carboxylic acid
type: middle
molecule: O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCC4COC4)cc3)cc12
Task: mol_opt
src_iupac: 1-(1-benzylpiperidin-4-yl)-3-(4-methylsulfanylphenyl)urea
type: middle
molecule: CSc1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
Task: mol_opt
src_iupac: 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-propylacetamide
type: middle
molecule: CCCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21
Task: mol_opt
src_iupac: 1-(5,7-dipyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-3-ethylurea
type: middle
molecule: CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3cccnc3)n2n1
Task: mol_opt
src_iupac: 3-[(2-fluorophenyl)methyl]-5-phenyl-N-propyltriazolo[4,5-d]pyrimidin-7-amine
type: middle
molecule: CCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F
Task: mol_opt
src_iupac: 7-(dibenzylamino)-2-oxochromene-3-carboxylic acid
type: middle
molecule: O=C(O)c1cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2oc1=O
Task: mol_opt
src_iupac: 7-[(4-chlorophenyl)methoxy]-2-morpholin-4-ylchromen-4-one
type: middle
molecule: O=c1cc(N2CCOCC2)oc2cc(OCc3ccc(Cl)cc3)ccc12
Task: mol_opt
src_iupac: N-phenyl-4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxamide
type: middle
molecule: O=C(Nc1ccccc1)N1CCN(Cc2cccc(OCc3ccccc3)c2)CC1
Task: mol_opt
src_iupac: 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile
type: middle
molecule: Cc1cc(CCCOc2c(C)cc(-c3cccc(C#N)c3)cc2C)on1
Task: mol_opt
src_iupac: 3-(1,3-benzodioxole-5-carbonyl)-N-(2-methylsulfanylphenyl)piperidine-1-carboxamide
type: middle
molecule: CSc1ccccc1NC(=O)N1CCCC(C(=O)c2ccc3c(c2)OCO3)C1
Task: mol_opt
src_iupac: 4-[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]-5-fluoropyrimidine-2-carbonitrile
type: middle
molecule: N#Cc1ncc(F)c(N(Cc2ccc(Cl)cc2)Cc2ccc3c(c2)OCO3)n1
Task: mol_opt
type: middle
molecule: NC1=NC2(c3ccc(F)cc3F)COC(c3ccc(Cl)cc3)CC2CS1
Task: mol_opt
src_iupac: N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
type: middle
molecule: CCSc1nnc(NC(=O)C(NC(=O)c2ccccc2F)C(C)C)s1
Task: mol_opt
src_iupac: 5-(4-hydroxyphenyl)-7,8-dimethoxy-10-methyl-2,3-dihydroazepino[3,4-b]indol-1-one
type: middle
molecule: COc1cc2c3c(n(C)c2cc1OC)C(=O)NCC=C3c1ccc(O)cc1
Task: mol_opt
src_iupac: tert-butyl N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate
type: middle
molecule: CC(C)(C)OC(=O)NC1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
Task: mol_opt
src_iupac: N-(3-imidazol-1-ylpropyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
type: middle
molecule: C=CCN(c1ccc(C(=O)NCCCn2ccnc2)cc1)S(C)(=O)=O
Task: mol_opt
src_iupac: [4-fluoro-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]-(4-methoxythiophen-3-yl)methanone
type: middle
molecule: COc1cscc1C(=O)N1CCC(F)(CNCc2ccc(C)cn2)CC1
Task: mol_opt
src_iupac: ethyl 4-[4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
type: large
molecule: CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CC(C)CC4)cc2)CC1
Task: mol_opt
src_iupac: 6-[[2-(5-methoxypyridin-2-yl)cyclopropyl]methoxy]-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]pyridazin-3-one
type: large
molecule: COc1ccc(C2CC2COc2cc(NCc3nnc(C)s3)c(=O)n(C)n2)nc1
Task: mol_opt
src_iupac: N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
type: large
molecule: CC(C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
Task: mol_opt
src_iupac: N-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
type: large
molecule: CNC(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1
Task: mol_opt
src_iupac: N-[[4-fluoro-2-(4,4,5-trimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
type: large
molecule: CN1C(C)(C)CN(c2cc(F)ccc2CNC(=O)c2nc(C3CCOC3)n(C)c(=O)c2O)S1(=O)=O
Task: mol_opt
src_iupac: ethyl 2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
type: large
molecule: CCOC(=O)C(C#N)=Cc1ccc(OCC(=O)Nc2ccc(C)cc2C)c(OC)c1
Task: mol_opt
type: large
molecule: Cc1cnc(C(C)(CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)s1
Task: mol_opt
src_iupac: [2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-cyclopentylpropanoate
type: large
molecule: COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1
Task: mol_opt
src_iupac: N-[1-(4-bromophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
type: large
molecule: O=C(NC(=Cc1ccc(Br)cc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
Task: mol_opt
src_iupac: 2-(3-fluorophenoxy)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
type: large
molecule: Cc1ccc(-c2nc(NC(=O)COc3cccc(F)c3)cc(-c3nccs3)n2)o1
Task: mol_opt
src_iupac: 3-[1-(dimethylamino)propan-2-yloxy]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
type: large
molecule: CC(CN(C)C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
Task: mol_opt
src_iupac: 3-(2-chlorophenyl)-3-[[6-(2,4-dichlorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid
type: large
molecule: COc1ccc(C(=O)NC(CC(=O)O)c2ccccc2Cl)nc1-c1ccc(Cl)cc1Cl
Task: mol_opt
src_iupac: N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
type: large
molecule: CC(C)C(NC(=O)c1cc2ccccc2s1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
Task: mol_opt
src_iupac: 4-[4-chloro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
type: large
molecule: N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1ccnn1CC(F)(F)F
Task: mol_opt
src_iupac: 4-(2,3-dichlorophenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
type: large
molecule: O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc(Cl)c1Cl
Task: mol_opt
src_iupac: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-tert-butylanilino)-N-tert-butyl-2-thiophen-3-ylacetamide
type: large
molecule: CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)(C)C)cc1
Task: mol_opt
src_iupac: N-[1-(2-chloro-4-cyanophenyl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
type: large
molecule: CCC(NC(=O)c1cc(C(=O)N2CCCC2C)n2c1COCC2)c1ccc(C#N)cc1Cl
Task: mol_opt
src_iupac: 4,7-dichloro-3-hydroxy-3-[2-oxo-2-(4-phenoxyphenyl)ethyl]-1H-indol-2-one
type: large
molecule: O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(Oc2ccccc2)cc1
Task: mol_opt
src_iupac: N-[4-[(2,5-dimethoxyphenyl)carbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
type: large
molecule: COc1ccc(OC)c(NC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)c1
Task: mol_opt
src_iupac: N-(3-chloro-4-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide
type: large
molecule: COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)cc1Cl