blc-org/A-secret-data-repo huggingface dataset:
Task: mol_opt
src_iupac: 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide
type: small
molecule: Cn1c(SCC(=O)Nc2ccccc2)nc2ccccc2c1=O
Task: mol_opt
src_iupac: 4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
type: small
molecule: NC(=O)c1cncnc1Nc1cccc(C(F)(F)F)c1
Task: mol_opt
src_iupac: 6-(4-fluorophenyl)-2-methoxy-8-methylpteridin-7-one
type: small
molecule: COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C)c2n1
Task: mol_opt
src_iupac: 2-N-(4-morpholin-4-ylphenyl)-4-N-(1,2-oxazol-3-yl)pyrimidine-2,4-diamine
type: small
molecule: c1cc(Nc2ccon2)nc(Nc2ccc(N3CCOCC3)cc2)n1
Task: mol_opt
src_iupac: 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
type: small
molecule: Cc1ccc(-c2csc3ncnc(NCCCC(=O)O)c23)cc1C
Task: mol_opt
src_iupac: N-pyrazin-2-yl-2-(pyridin-4-ylmethylamino)benzamide
type: small
molecule: O=C(Nc1cnccn1)c1ccccc1NCc1ccncc1
Task: mol_opt
src_iupac: 2-(3-hydroxyphenyl)benzo[h]chromen-4-one
type: small
molecule: O=c1cc(-c2cccc(O)c2)oc2c1ccc1ccccc12
Task: mol_opt
src_iupac: 1-(4-aminophenyl)-3-(4-phenylphenyl)prop-2-en-1-one
type: small
molecule: Nc1ccc(C(=O)C=Cc2ccc(-c3ccccc3)cc2)cc1
Task: mol_opt
src_iupac: N-(4-hydroxyphenyl)-4-phenylbutanamide
type: small
molecule: O=C(CCCc1ccccc1)Nc1ccc(O)cc1
Task: mol_opt
src_iupac: 2-(2-chlorophenyl)benzo[h]chromen-4-one
type: small
molecule: O=c1cc(-c2ccccc2Cl)oc2c1ccc1ccccc12
Task: mol_opt
src_iupac: 8-methyl-6-phenylpteridin-7-one
type: small
molecule: Cn1c(=O)c(-c2ccccc2)nc2cncnc21
Task: mol_opt
src_iupac: 3-[(4-bromo-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
type: small
molecule: Cc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1Br
Task: mol_opt
src_iupac: 4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
type: small
molecule: c1nc(N2CCCCC2)c2cc[nH]c2n1
Task: mol_opt
src_iupac: 6-(2,6-dichlorophenyl)-8-methyl-1H-pyrido[2,3-d]pyrimidine-2,7-dione
type: small
molecule: Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(O)nc21
Task: mol_opt
src_iupac: 4-naphthalen-2-ylpyrimidin-2-amine
type: small
molecule: Nc1nccc(-c2ccc3ccccc3c2)n1
Task: mol_opt
src_iupac: N-(3-chlorophenyl)-9-propan-2-ylpurin-6-amine
type: small
molecule: CC(C)n1cnc2c(Nc3cccc(Cl)c3)ncnc21
Task: mol_opt
src_iupac: N-[4-[3-(oxolan-3-yl)pyrazin-2-yl]oxyphenyl]pyridin-2-amine
type: small
molecule: c1ccc(Nc2ccc(Oc3nccnc3C3CCOC3)cc2)nc1
Task: mol_opt
src_iupac: 2-morpholin-4-yl-8-phenylmethoxychromen-4-one
type: small
molecule: O=c1cc(N2CCOCC2)oc2c(OCc3ccccc3)cccc12
Task: mol_opt
src_iupac: N-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
type: small
molecule: COc1ccc(Nc2nccc(N3CCN(C)CC3)n2)cc1
Task: mol_opt
src_iupac: 4-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
type: small
molecule: Nc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
Task: mol_opt
src_iupac: 4-N-(6,7-dimethoxyquinazolin-4-yl)benzene-1,4-diamine
type: small
molecule: COc1cc2ncnc(Nc3ccc(N)cc3)c2cc1OC
Task: mol_opt
src_iupac: 4-[(3-fluorophenyl)methylamino]quinazoline-8-carboxamide
type: small
molecule: NC(=O)c1cccc2c(NCc3cccc(F)c3)ncnc12
Task: mol_opt
src_iupac: 6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
type: small
molecule: CC(C)n1cnc2c(NCc3ccccc3)nc(N)nc21
Task: mol_opt
src_iupac: N-(4-amino-5-cyano-6-methoxypyridin-2-yl)acetamide
type: small
molecule: COc1nc(NC(C)=O)cc(N)c1C#N
Task: mol_opt
src_iupac: N-(5-chloro-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
type: small
molecule: CS(=O)(=O)Nc1ccc2ccc3ncc(Cl)cc3c(=O)c2c1
Task: mol_opt
src_iupac: [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(1,2-dihydroxyethyl)phenyl]methanone
type: small
molecule: Nc1c(C(=O)c2cccc(C(O)CO)c2)cnn1-c1ccc(F)cc1
Task: mol_opt
src_iupac: 2-cyclohexylbenzo[h]chromen-4-one
type: small
molecule: O=c1cc(C2CCCCC2)oc2c1ccc1ccccc12
Task: mol_opt
src_iupac: 1-[2-(4-phenylmethoxyphenoxy)ethyl]benzimidazole
type: small
molecule: c1ccc(COc2ccc(OCCn3cnc4ccccc43)cc2)cc1
Task: mol_opt
src_iupac: 6-(2,6-dichlorophenyl)-2,8-dimethylpyrido[2,3-d]pyrimidin-7-one
type: small
molecule: Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
Task: mol_opt
src_iupac: 4-[4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine
type: small
molecule: Fc1ccc(-c2nc[nH]c2-c2ccncc2)cc1
Task: mol_opt
src_iupac: 3-quinolin-2-ylsulfanylpropanoic acid
type: small
molecule: O=C(O)CCSc1ccc2ccccc2n1
Task: mol_opt
src_iupac: benzo[h]quinoline-3-carboxylic acid
type: small
molecule: O=C(O)c1cnc2c(ccc3ccccc32)c1
Task: mol_opt
src_iupac: 2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]thiophene-3-carboxamide
type: small
molecule: Cc1cc(C)n(-c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)n1
Task: mol_opt
src_iupac: 5-chloro-2-methyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-indole
type: small
molecule: Cc1[nH]c2ccc(Cl)cc2c1-c1ccnc(N2CCCC2)n1
Task: mol_opt
src_iupac: 4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-propan-2-yloxypyridine
type: small
molecule: CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(OC(C)C)c2)[nH]1
Task: mol_opt
src_iupac: N-(3-acetylphenyl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
type: small
molecule: CCn1ncc(C2=NOC(C(=O)Nc3cccc(C(C)=O)c3)C2)c1C
Task: mol_opt
src_iupac: methyl 1-(1,3-benzodioxol-5-ylmethyl)-6-oxopyridine-3-carboxylate
type: small
molecule: COC(=O)c1ccc(=O)n(Cc2ccc3c(c2)OCO3)c1
Task: mol_opt
src_iupac: 6-(2,4-difluorophenoxy)-2-(3-hydroxypiperidin-1-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
type: middle
molecule: Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(N3CCCC(O)C3)nc21
Task: mol_opt
src_iupac: N-(1,3-benzodioxol-5-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
type: middle
molecule: O=C(Nc1ccc2c(c1)OCO2)C1CC(c2c(F)cccc2Cl)=NO1
Task: mol_opt
src_iupac: 4-N-(2-chlorophenyl)-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
type: middle
molecule: Clc1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
Task: mol_opt
src_iupac: 4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-phenylmethoxypyridine
type: middle
molecule: CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(OCc3ccccc3)c2)[nH]1
Task: mol_opt
src_iupac: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]benzamide
type: middle
molecule: CC(C)(C)c1cnc(CSc2cnc(NC(=O)c3ccccc3)s2)o1
Task: mol_opt
src_iupac: 4-(6,7-dimethoxyquinazolin-4-yl)-N-pyridin-2-ylpiperazine-1-carboxamide
type: middle
molecule: COc1cc2ncnc(N3CCN(C(=O)Nc4ccccn4)CC3)c2cc1OC
Task: mol_opt
src_iupac: N-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]butanamide
type: middle
molecule: CCCC(=O)Nc1nc(NCc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
Task: mol_opt
src_iupac: 8-(4-methoxyphenyl)-6-methyl-2-piperazin-1-ylpteridin-7-one
type: middle
molecule: COc1ccc(-n2c(=O)c(C)nc3cnc(N4CCNCC4)nc32)cc1
Task: mol_opt
src_iupac: 6-(2,4-difluorophenoxy)-2-(3-hydroxypyrrolidin-1-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
type: middle
molecule: Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(N3CCC(O)C3)nc21
Task: mol_opt
src_iupac: 2-(3-chlorophenoxy)-8-(4-methoxyphenyl)pteridin-7-one
type: middle
molecule: COc1ccc(-n2c(=O)cnc3cnc(Oc4cccc(Cl)c4)nc32)cc1
Task: mol_opt
type: middle
molecule: CCNCCC(=O)Nc1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
Task: mol_opt
src_iupac: 4-(fluoromethyl)-4-(2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
type: middle
molecule: NC1=NC(CF)(c2cc(Oc3ncccn3)ccc2F)CC(C(F)(F)F)O1
Task: mol_opt
src_iupac: 4-[[4-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-yl]amino]phenol
type: middle
molecule: Oc1ccc(Nc2nc(-c3ccc(N4CCOCC4)cc3)cs2)cc1
Task: mol_opt
src_iupac: 8-[(4-fluorophenyl)methyl]-2-phenylmethoxypteridin-7-one
type: middle
molecule: O=c1cnc2cnc(OCc3ccccc3)nc2n1Cc1ccc(F)cc1
Task: mol_opt
src_iupac: N-benzyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
type: middle
molecule: O=C(CSc1nc2ccccc2c(=O)n1CCCO)NCc1ccccc1
Task: mol_opt
type: middle
molecule: O=C1SC(=Cc2ccc3cc(F)ccc3n2)C(=O)N1CCN1CCCCC1
Task: mol_opt
src_iupac: 6-N-(3-amino-5-chlorophenyl)-2-N-piperidin-3-yl-9-propan-2-ylpurine-2,6-diamine
type: middle
molecule: CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(NC3CCCNC3)nc21
Task: mol_opt
src_iupac: 4-[[3-(1,3-thiazol-2-ylamino)phenyl]methylamino]quinazoline-8-carboxamide
type: middle
molecule: NC(=O)c1cccc2c(NCc3cccc(Nc4nccs4)c3)ncnc12
Task: mol_opt
src_iupac: N-(3-acetylphenyl)-3-(2,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
type: middle
molecule: COc1ccc(OC)c(C2=NOC(C(=O)Nc3cccc(C(C)=O)c3)C2)c1
Task: mol_opt
src_iupac: 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(furan-2-ylmethyl)benzamide
type: middle
molecule: CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccco3)cc2)C1
Task: mol_opt
src_iupac: methyl 4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-hydroxybenzoate
type: middle
molecule: COC(=O)c1ccc(-c2ccc(C=C3SC(=O)NC3=O)o2)c(O)c1
Task: mol_opt
src_iupac: 2-(benzylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
type: middle
molecule: N#Cc1cc2cnc(NCc3ccccc3)nc2n(C2CCCC2)c1=O
Task: mol_opt
src_iupac: 2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-propan-2-ylamino]ethanol
type: middle
molecule: CC(C)N(CCO)c1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Task: mol_opt
src_iupac: 4-[[3-(pyrimidin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxamide
type: middle
molecule: NC(=O)c1cccc2c(NCc3cccc(Nc4ncccn4)c3)ncnc12
Task: mol_opt
src_iupac: 3-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-1-[6-(methylamino)pyrimidin-4-yl]urea
type: middle
molecule: CNc1cc(N(CCCN(C)C)C(=O)Nc2c(Cl)cccc2Cl)ncn1
Task: mol_opt
src_iupac: 2-(6-bromo-2-methoxynaphthalen-1-yl)-N-butylacetamide
type: middle
molecule: CCCCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12
Task: mol_opt
src_iupac: 1-[[4-amino-5-(5-ethynyl-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propan-2-ol
type: middle
molecule: C#Cc1cc(Oc2cnc(NCC(C)O)nc2N)c(C(C)C)cc1OC
Task: mol_opt
src_iupac: 3-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol
type: middle
molecule: OC1CCCC(c2nccnc2Oc2ccc(Nc3ccccn3)cc2)C1
Task: mol_opt
src_iupac: 2-[[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
type: middle
molecule: CC(C)C(CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
Task: mol_opt
src_iupac: 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-fluorophenyl)urea
type: middle
molecule: Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
Task: mol_opt
src_iupac: N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4-methylbenzamide
type: middle
molecule: CCN(CC)CCn1c(NC(=O)c2ccc(C)cc2)nc2ccccc21
Task: mol_opt
src_iupac: N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-N-methylquinazolin-4-amine
type: middle
molecule: COc1cc2ncnc(N(C)c3ccc(F)c(Cl)c3)c2cc1OC
Task: mol_opt
src_iupac: N-(1,3-benzodioxol-5-yl)-6,7,8-trimethoxyquinazolin-4-amine
type: middle
molecule: COc1cc2c(Nc3ccc4c(c3)OCO4)ncnc2c(OC)c1OC
Task: mol_opt
src_iupac: 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
type: middle
molecule: C=CCn1c(SCC(=O)NCc2ccco2)nc2sc(C)c(C)c2c1=O
Task: mol_opt
src_iupac: 5,6,7-trimethoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
type: middle
molecule: COc1cc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2c(OC)c1OC
Task: mol_opt
src_iupac: 4-[[2-(2-phenylethylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol
type: middle
molecule: OC1CCC(Nc2nc(NCCc3ccccc3)ncc2-c2ccccn2)CC1
Task: mol_opt
src_iupac: 5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide
type: large
molecule: CCOc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)cc1OCC
Task: mol_opt
src_iupac: 1-[2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]-N,N-dimethylmethanamine
type: large
molecule: CN(C)Cc1ccn2c(-c3ccnc(S(C)(=O)=O)n3)c(-c3ccc(F)cc3)nc2c1
Task: mol_opt
src_iupac: N-[3-[1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
type: large
molecule: Cc1ncc(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cccc34)c2)s1
Task: mol_opt
src_iupac: 4-[2-fluoro-5-(3-fluoropyridin-2-yl)oxyphenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
type: large
molecule: NC1=NC(CF)(c2cc(Oc3ncccc3F)ccc2F)CC(C(F)(F)F)O1
Task: mol_opt
src_iupac: 4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyridin-2-yl]pyridin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
type: large
molecule: COCCNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)CC1
Task: mol_opt
src_iupac: 2-[2-hydroxyethyl-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol
type: large
molecule: CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N(CCO)CCO)nc21
Task: mol_opt
src_iupac: 6-[4-(2,5-dichloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide
type: large
molecule: COc1cc2ncnc(Nc3cc(Cl)ccc3Cl)c2cc1OCCCCCC(=O)NO
Task: mol_opt
src_iupac: N-[4-[5-[(3-chloropyridin-2-yl)amino]quinolin-3-yl]phenyl]methanesulfonamide
type: large
molecule: CS(=O)(=O)Nc1ccc(-c2cnc3cccc(Nc4ncccc4Cl)c3c2)cc1
Task: mol_opt
src_iupac: 3-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypropanamide
type: large
molecule: COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCC(=O)NO
Task: mol_opt
type: large
molecule: CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCCC(F)(F)C4)n3)C2)cc1
Task: mol_opt
src_iupac: 2-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
type: large
molecule: CC(C)C(CO)Nc1nc(NCc2cccc(I)c2)c2ncn(C(C)C)c2n1
Task: mol_opt
src_iupac: N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]pyridin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
type: large
molecule: COc1ccc(C=CC(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(SC)n3C)ccn2)cc1
Task: mol_opt
type: large
molecule: COC1CCCN(c2nccc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)n2)C1
Task: mol_opt
src_iupac: N-[(4-bromophenyl)methyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
type: large
molecule: COc1cc2ncnc(N3CCN(C(=O)NCc4ccc(Br)cc4)CC3)c2cc1OC
Task: mol_opt
src_iupac: 1-[4-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]phenyl]-3-(4-methoxyphenyl)urea
type: large
molecule: COc1ccc(NC(=O)Nc2ccc(N(C)c3ncnc4cc(OC)c(OC)cc34)cc2)cc1
Task: mol_opt
src_iupac: 6-[5-(4-fluorophenyl)-3-(3-morpholin-4-ylpropyl)imidazol-4-yl]-2-methylsulfanylpyrimidin-4-amine
type: large
molecule: CSc1nc(N)cc(-c2c(-c3ccc(F)cc3)ncn2CCCN2CCOCC2)n1
Task: mol_opt
src_iupac: ethyl N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]carbamate
type: large
molecule: CCOC(=O)Nc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
Task: mol_opt
src_iupac: N-propoxy-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
type: large
molecule: CCCONC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1
Task: mol_opt
src_iupac: ethyl 2-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
type: large
molecule: CCOC(=O)CN1C(=O)SC(=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O