blc-org/A-secret-data-repo huggingface dataset:
Task: mol_opt
src_iupac: 1-[2-[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]ethyl]pyrazole-4-carbonitrile
type: small
molecule: CCc1nc(CN(C)C2CCN(CCn3cc(C#N)cn3)C2)no1
Task: mol_opt
src_iupac: 1-(3-chlorophenyl)-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethanol
type: small
molecule: CC(Cc1c[nH]c2ccccc12)NCC(O)c1cccc(Cl)c1
Task: mol_opt
src_iupac: 1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]indole-6-carboxamide
type: small
molecule: CN1CCCN(CCn2ccc3ccc(C(N)=O)cc32)CC1
Task: mol_opt
src_iupac: 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,2-dimethylpropan-1-one
type: small
molecule: CC(C)(C)C(=O)N1c2ccccc2CCc2ccccc21
Task: mol_opt
src_iupac: N-(1,4-dioxido-7,8-dihydro-6H-cyclopenta[g][1,2,4]benzotriazine-1,4-diium-3-yl)-N',N'-diethylethane-1,2-diamine
type: small
molecule: CCN(CC)CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3
Task: mol_opt
src_iupac: N-(2-aminocyclopentyl)-N-(3,4-dichlorophenyl)propanamide
type: small
molecule: CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCCC1N
Task: mol_opt
src_iupac: 4-(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)morpholine
type: small
molecule: COc1cc2c(cc1OC)CC(N1CCOCC1)C2
Task: mol_opt
src_iupac: 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenyl-1H-indole
type: small
molecule: CN1CC=C(c2c[nH]c3ccc(-c4ccccc4)cc23)CC1
Task: mol_opt
src_iupac: N-methoxy-1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine
type: small
molecule: CON=C(CCN1CCN(c2ccccn2)CC1)c1ccccc1
Task: mol_opt
src_iupac: 2-[(4-benzylpiperazin-1-yl)methyl]-2,3-dihydrochromen-4-one
type: small
molecule: O=C1CC(CN2CCN(Cc3ccccc3)CC2)Oc2ccccc21
Task: mol_opt
src_iupac: 2-(4-benzylpiperazin-1-yl)-N-(2-methoxyphenyl)acetamide
type: small
molecule: COc1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1
Task: mol_opt
src_iupac: N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]propanamide
type: small
molecule: CCC(=O)NCCCCN1CCN(c2ccccc2OC)CC1
Task: mol_opt
src_iupac: 3-(3-piperidin-1-ylpropylamino)propanenitrile
type: small
molecule: N#CCCNCCCN1CCCCC1
Task: mol_opt
src_iupac: 1-(3-chlorophenyl)-4-ethylpiperazine
type: small
molecule: CCN1CCN(c2cccc(Cl)c2)CC1
Task: mol_opt
src_iupac: 3-[1-(benzenesulfonyl)indol-5-yl]-N-hydroxypropanamide
type: small
molecule: O=C(CCc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1)NO
Task: mol_opt
src_iupac: 4-[(4-bromophenoxy)methyl]-1-(cyclopropylmethyl)piperidine
type: small
molecule: Brc1ccc(OCC2CCN(CC3CC3)CC2)cc1
Task: mol_opt
src_iupac: N-(5-hydroxy-2-methylphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide
type: small
molecule: CCCc1c(C(=O)Nc2cc(O)ccc2C)cnn1-c1ccccc1
Task: mol_opt
src_iupac: N,N-dimethyl-2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethanamine
type: small
molecule: CN(C)CCc1c[nH]c2ccc(-n3cnnc3)cc12
Task: mol_opt
src_iupac: 2-hydroxy-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
type: small
molecule: O=C(O)C(O)Cc1c[nH]c2ccc(O)cc12
Task: mol_opt
src_iupac: 4-[7-(2-hydroxyethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
type: small
molecule: O=C(O)CCCC1C2CCCN3CCCC(CN1CCO)C23
Task: mol_opt
src_iupac: 2-(2-ethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazole
type: small
molecule: CCOc1ccccc1-c1nc(CN2CCN(C)CC2)co1
Task: mol_opt
src_iupac: 6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
type: small
molecule: CN1CCc2cccc3c2C1Cc1cccc(O)c1-3
Task: mol_opt
src_iupac: 1-[5-(2,5-difluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
type: small
molecule: CC(=O)N1N=C(c2cc(F)ccc2F)CC1c1ccccc1
Task: mol_opt
src_iupac: 4-(5-fluoro-1H-indol-3-yl)butan-1-amine
type: small
molecule: NCCCCc1c[nH]c2ccc(F)cc12
Task: mol_opt
src_iupac: N-piperidin-4-ylnaphthalene-2-carboxamide
type: small
molecule: O=C(NC1CCNCC1)c1ccc2ccccc2c1
Task: mol_opt
src_iupac: 2-(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)acetic acid
type: small
molecule: CC1C2Cc3ccc(O)cc3C1(C)CCN2CC(=O)O
Task: mol_opt
src_iupac: N-pyridin-3-yl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine
type: small
molecule: c1cncc(NC2c3ccccc3OCc3ncccc32)c1
Task: mol_opt
src_iupac: 1-phenyl-2-(3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)ethanol
type: small
molecule: OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccccc1
Task: mol_opt
src_iupac: 1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
type: small
molecule: CC1C2Cc3ccc(N)cc3C1(C)CCN2
Task: mol_opt
type: small
molecule: CC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1
Task: mol_opt
src_iupac: 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-hydroxybenzamide
type: small
molecule: CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1O
Task: mol_opt
src_iupac: 4-amino-5-chloro-2-methoxy-N-(3-methoxypiperidin-4-yl)benzamide
type: small
molecule: COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC
Task: mol_opt
src_iupac: 1-(2-hydroxyphenyl)-3-phenylpropan-1-one
type: small
molecule: O=C(CCc1ccccc1)c1ccccc1O
Task: mol_opt
type: small
molecule: CN(CC=Cc1ccccc1)Cc1ccc(C2CCCN(C)C2)cc1
Task: mol_opt
src_iupac: 3-(cyclopropylmethyl)-5-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
type: small
molecule: Fc1ccccc1C1CCN(Cc2nc(CC3CC3)no2)C1
Task: mol_opt
src_iupac: 6-(4-benzylpiperazin-1-yl)-3-ethyl-1H-pyrimidine-2,4-dione
type: small
molecule: CCn1c(=O)cc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O
Task: mol_opt
src_iupac: 1-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]piperidine
type: small
molecule: c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
Task: mol_opt
src_iupac: N-(1-benzylpiperidin-4-yl)-2-phenylacetamide
type: small
molecule: O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1
Task: mol_opt
src_iupac: N-(1-benzylpiperidin-4-yl)-2-methylpropanamide
type: small
molecule: CC(C)C(=O)NC1CCN(Cc2ccccc2)CC1
Task: mol_opt
src_iupac: 4-(4-methylpiperazin-1-yl)-6-pyridin-3-ylpyrimidin-2-amine
type: small
molecule: CN1CCN(c2cc(-c3cccnc3)nc(N)n2)CC1
Task: mol_opt
src_iupac: 1-cyclobutyl-1-hydroxy-1-phenyl-3-[4-(2-phenylethyl)piperazin-1-yl]propan-2-one
type: middle
molecule: O=C(CN1CCN(CCc2ccccc2)CC1)C(O)(c1ccccc1)C1CCC1
Task: mol_opt
src_iupac: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1,2,4-triazol-1-yl)phenoxy]propan-2-ol
type: middle
molecule: OC(COc1ccc(-n2cncn2)cc1)CN1CCc2ccccc2C1
Task: mol_opt
src_iupac: N-(4-amino-5-chloro-2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
type: middle
molecule: COc1ccc(CN2CCC(C(=O)Nc3cc(Cl)c(N)cc3OC)CC2)cc1
Task: mol_opt
src_iupac: 8-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
type: middle
molecule: CN1C2CCC1CC(Oc1ccc(C(F)(F)F)cc1)(c1ccccc1)C2
Task: mol_opt
src_iupac: [4-(2-fluorophenyl)piperazin-1-yl]-(4-phenylphenyl)methanone
type: middle
molecule: O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccccc2F)CC1
Task: mol_opt
src_iupac: N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
type: middle
molecule: CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccccc2)CC1
Task: mol_opt
src_iupac: N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide
type: middle
molecule: CCN1CCN(C2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
Task: mol_opt
src_iupac: 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
type: middle
molecule: CCC(CNC(=O)c1ccccc1Br)N1CCc2ccccc2C1
Task: mol_opt
src_iupac: ethyl 5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carboxylate
type: middle
molecule: CCOC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
Task: mol_opt
src_iupac: N-[4-(4-chlorophenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)acetamide
type: middle
molecule: CN1CCN(CC(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)CC1
Task: mol_opt
src_iupac: [4-(2,6-dimethylphenyl)piperazin-1-yl]-(2-methyl-4-phenyl-1,3-oxazol-5-yl)methanone
type: middle
molecule: Cc1nc(-c2ccccc2)c(C(=O)N2CCN(c3c(C)cccc3C)CC2)o1
Task: mol_opt
src_iupac: 1-[(3,4-dimethoxyphenyl)methyl]-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
type: middle
molecule: COc1ccc(CC2NCCc3c2[nH]c2ccc(SC)cc32)cc1OC
Task: mol_opt
src_iupac: 5-hydroxy-7-(2-morpholin-4-ylethoxy)-2-phenylchromen-4-one
type: middle
molecule: O=c1cc(-c2ccccc2)oc2cc(OCCN3CCOCC3)cc(O)c12
Task: mol_opt
src_iupac: methyl 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidine-4-carboxylate
type: middle
molecule: COC(=O)C1CCN(CCCN2CCN(c3ccc(F)cc3)CC2)CC1
Task: mol_opt
src_iupac: N',N'-diethyl-N-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine
type: middle
molecule: CCN(CC)CCCNC1c2cc(OC)ccc2OCc2ncccc21
Task: mol_opt
src_iupac: 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-4-methylpiperidin-2-one
type: middle
molecule: COc1cc2c(cc1OC)C1CC(N)C(N3CCC(C)CC3=O)CN1CC2
Task: mol_opt
src_iupac: (2,6-dimethoxyphenyl) 1-benzyl-4-prop-2-enylpiperazine-2-carboxylate
type: middle
molecule: C=CCN1CCN(Cc2ccccc2)C(C(=O)Oc2c(OC)cccc2OC)C1
Task: mol_opt
src_iupac: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(propan-2-ylamino)ethoxy]quinazolin-4-amine
type: middle
molecule: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)C
Task: mol_opt
src_iupac: (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
type: middle
molecule: Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
Task: mol_opt
src_iupac: 2-(4-carbamoylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
type: middle
molecule: COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(N)=O)CC1
Task: mol_opt
src_iupac: 7-[2-(cyclohexylamino)ethoxy]-5-hydroxy-2-phenylchromen-4-one
type: middle
molecule: O=c1cc(-c2ccccc2)oc2cc(OCCNC3CCCCC3)cc(O)c12
Task: mol_opt
src_iupac: 4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxy-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
type: middle
molecule: COc1ccc(C(=O)NC(C)c2nccs2)cc1OC1CCN(C(C)C)CC1
Task: mol_opt
src_iupac: 2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methyl]-3-methylindol-5-ol
type: middle
molecule: Cc1c(-c2ccc(O)cc2)n(Cc2ccc(O)cc2)c2ccc(O)cc12
Task: mol_opt
src_iupac: N-(6-cyanopyridazin-3-yl)-5-(dimethylamino)naphthalene-1-sulfonamide
type: middle
molecule: CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(C#N)nn3)cccc12
Task: mol_opt
src_iupac: N-methyl-2-(4-methylpiperazin-1-yl)-N-(4-phenylsulfanylphenyl)acetamide
type: middle
molecule: CN1CCN(CC(=O)N(C)c2ccc(Sc3ccccc3)cc2)CC1
Task: mol_opt
src_iupac: methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate
type: middle
molecule: COC(=O)c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1
Task: mol_opt
src_iupac: N-[(3-methoxyphenyl)methyl]-4-oxo-5-phenyl-3H-quinazoline-2-carboxamide
type: middle
molecule: COc1cccc(CNC(=O)c2nc3cccc(-c4ccccc4)c3c(=O)[nH]2)c1
Task: mol_opt
src_iupac: 2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
type: middle
molecule: CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1C#N
Task: mol_opt
type: middle
molecule: CCS(=O)(=O)N(C)C(C)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1
Task: mol_opt
src_iupac: (3-methoxyphenyl)-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]methanol
type: middle
molecule: COc1cccc(C(O)c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)c1
Task: mol_opt
src_iupac: 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one
type: middle
molecule: COc1cc2c(cc1OC)C1CC(N)C(N3CC(C)CCC3=O)CN1CC2
Task: mol_opt
src_iupac: 4-N-benzyl-2-N-(1-benzylpiperidin-4-yl)pyrimidine-2,4-diamine
type: middle
molecule: c1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
Task: mol_opt
src_iupac: methyl 3-[4-(6-hydroxyhex-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
type: middle
molecule: COC(=O)C1C(c2ccc(C#CCCCCO)cc2)CC2CCC1N2C
Task: mol_opt
src_iupac: 1-[7-fluoro-2-(4-fluorophenyl)quinolin-4-yl]-2-(1,4-oxazin-4-yl)ethanol
type: middle
molecule: OC(CN1C=COC=C1)c1cc(-c2ccc(F)cc2)nc2cc(F)ccc12
Task: mol_opt
src_iupac: N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide
type: middle
molecule: COc1ccccc1N1CCN(CCCCNC(=O)C2CC3CCCC3C2)CC1
Task: mol_opt
src_iupac: 5-hydroxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylchromen-4-one
type: middle
molecule: CN1CCN(CCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1
Task: mol_opt
src_iupac: N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]furan-2-carboxamide
type: middle
molecule: O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccco1
Task: mol_opt
src_iupac: 2-iodo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
type: middle
molecule: COc1ccc2[nH]cc(CCNC(=O)CI)c2c1
Task: mol_opt
src_iupac: 6-(3-fluorophenyl)sulfonyl-1-[(sulfamoylamino)methyl]-1,2,3,4-tetrahydronaphthalene
type: middle
molecule: NS(=O)(=O)NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
Task: mol_opt
src_iupac: 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-(furan-2-yl)propan-1-one
type: large
molecule: O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccco1
Task: mol_opt
src_iupac: [1-(3-phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoate
type: large
molecule: CC(C)C1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C1=O
Task: mol_opt
src_iupac: 5-cyano-N-[2-(cyclohexen-1-yl)-4-[2-(dimethylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide
type: large
molecule: CN(C)S(=O)(=O)CCc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1
Task: mol_opt
src_iupac: [2-[[3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-benzothiophen-2-yl]methoxy]phenyl]methanol
type: large
molecule: CN(C)C1CCN(CCc2c(COc3ccccc3CO)sc3ccccc23)CC1
Task: mol_opt
src_iupac: N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
type: large
molecule: FC(F)(F)c1ccc(N2CCC(NC(c3ccc(Cl)cc3)c3cccnc3)CC2)nc1
Task: mol_opt
src_iupac: 3-[3-(3,4-dimethoxy-N-methylanilino)propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
type: large
molecule: COc1ccc(N(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC
Task: mol_opt
src_iupac: 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-benzylpiperazin-1-yl)butan-1-one
type: large
molecule: CC(=O)N1CCc2ccc(C(=O)CCCN3CCN(Cc4ccccc4)CC3)cc2CC1
Task: mol_opt
src_iupac: 5-chloro-4-[6-[(3-fluorophenyl)methylamino]pyridin-2-yl]-N-(2-piperidin-3-ylethyl)pyridin-2-amine
type: large
molecule: Fc1cccc(CNc2cccc(-c3cc(NCCC4CCCNC4)ncc3Cl)n2)c1
Task: mol_opt
src_iupac: 1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]ethanone
type: large
molecule: CC(=O)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1
Task: mol_opt
src_iupac: 2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
type: large
molecule: COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CC2CCCCC2)CC1
Task: mol_opt
src_iupac: 2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-(2-methylpiperidin-1-yl)butanamide
type: large
molecule: CC1CCCCN1CCC(CCN(C(C)C)C(C)C)(C(N)=O)c1ccccc1F
Task: mol_opt
src_iupac: methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate
type: large
molecule: COC(=O)c1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1
Task: mol_opt
src_iupac: 3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
type: large
molecule: CS(=O)(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
Task: mol_opt
src_iupac: 4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[[1-(2-methylpropanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
type: large
molecule: COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=S)C(C)C)CC2)CC1OC
Task: mol_opt
src_iupac: 2-N-(cyclohexylmethyl)-6,7-dimethoxy-2-N-methyl-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
type: large
molecule: COc1cc2nc(N(C)CC3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
Task: mol_opt
src_iupac: N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]pyridin-2-yl]pyridin-2-yl]amino]cyclohexyl]ethanesulfonamide
type: large
molecule: CCS(=O)(=O)NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
Task: mol_opt
src_iupac: N-(cyclopropylmethyl)-1-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide
type: large
molecule: CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2cnn(C)c2)CC1
Task: mol_opt
src_iupac: 1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)pyridin-2-yl]piperidine-4-carboxylic acid
type: large
molecule: CCc1cc(OC)cc2nc(-c3cccnc3N3CCC(C(=O)O)CC3)oc(=O)c12
Task: mol_opt
src_iupac: 3-[(4-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
type: large
molecule: O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
Task: mol_opt
src_iupac: N-methyl-N-(2,2,2-trifluoroethyl)-6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinoline-2-carboxamide
type: large
molecule: CN(CC(F)(F)F)C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1