title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
4-Methylbenzyl acetate | C1=CC2=C(C=C1F)NC=C2CC(C(=O)O)N | 0 |
3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid | CC(=CCC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)C | 0 |
1,2-Dimethoxy-4-propylbenzene | C1=CC(=C(C(=C1)O)C(=O)O)C(=O)O | 0 |
Indeno(1,2-b)pyridin-5-one, 8-hydroxy-7-methoxy-4-methyl- | C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O | 0 |
2-Hydroxy-4-methylbenzaldehyde | CC(=O)C(C)(C)C(=O)OC | 0 |
Isodecyl 5-hydroxyanthranilate | COC(=O)CCCC1=CC=CC=C1 | 0 |
Endothion | CC1=CC(=CC(=C1S(=O)C)C)OC(=O)NC | 0 |
2-(4-Methoxybenzamido)acetic acid | C1=CC(=C(C=C1O)S(=O)(=O)O)O | 0 |
Allyl phenoxyacetate | C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCCN)C(=C1)Cl | 0 |
4,5-Dihydroxy-3-oxocyclohexene-1-carboxylic acid | COCCCNC1=NC(=NC(=N1)OC)NCCCOC | 0 |
3-Hydroxy-4-trimethylammoniobutanoate | C1=CC2=C3C(=CC=C4C3=C1C=CC4=O)C=CC2=O | 0 |
Etanidazole | CCCCCCCCCCCC(=O)NCCO | 0 |
Etazolate | COC1=CC=CC(=C1O)C=O | 0 |
Mephobarbital | CC(CCC(=O)O)NC1=C2C(=CC(=C1)OC)C=CC=N2 | 0 |
4-Hydroxy-2-methylacetophenone | CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C | 0 |
Methyl (phenylthio)acetate | CC(C)NCC(C1=CC(=C(C=C1)O)O)O | 0 |
Leptophos | C1=CC2=C(C(=O)C=CC2=O)C(=C1)O | 0 |
Lofexidine | C1=C(OC=C(C1=O)O)CO | 0 |
1-Nitrosonaphthalene | C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O | 0 |
Chrysophanol-9-anthrone | C(C(C(=O)O)N)P(=O)(O)O | 0 |
3-Pentadecylcatechol | C1=CN(C=C(C1=O)O)CC(C(=O)O)N | 0 |
Histapyrrodine | C1=CC=C(C=C1)C(C(=O)O)N | 0 |
2-(2-Hydroxyphenyl)benzothiazole | C(CCC(C(=O)O)N)CCC(=O)O | 0 |
Metformin Hydrochloride | CN(C(=O)NC1=CC=C(C=C1)Br)OC | 0 |
Myristyltrimethylammonium bromide | CC1=C(C=CC(=C1)O)SC | 0 |
1-Hexadecanesulfonic acid | CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C | 0 |
2-Ethyl-4-hydroxy-5-methyl-3(2H)-furanone | CC(C[N+](C)(C)C)OC(=O)N.[Cl-] | 0 |
Indanazoline | CN1C=NC2=C(N=C(N=C21)NCCO)NCC3=CC=CC=C3 | 0 |
1-Phenylhexan-2-one | C1=CC=C2C(=C1)OC3=CC(=O)C(=O)C=C3O2 | 0 |
4,4'-Dichlorodiphenylmethane | C1CN2CCC1C(C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O | 0 |
1-(4-Hydroxyphenyl)-2-aminoethanol hydrochloride | CN(C)S(=O)(=O)NC1=CC=CC=C1 | 0 |
2,5-Dimethoxy-4-ethylamphetamine | C1=CC=C2C(=C1)C=C(O2)C3=CC=NC=C3 | 0 |
Trimethylolpropane triacrylate | C1CSC(=O)C1NC(=O)CSCC(=O)O | 0 |
Tedisamil | CNC1CC2=CC=CC=C2N(C3=CC=CC=C13)C | 0 |
Chloropentafluoroethane | C1=CC=C2C(=C1)C=C(N2)O | 0 |
Perflutren | C1=CC=C(C=C1)C(=O)COC2=CC=CC=C2 | 0 |
1-Phenyl-1-cyclohexene | CC(=O)NC1=CC(=C(C=C1)Cl)Cl | 0 |
Cyanthoate | C1=CC(=NC(=C1)C(=O)O)C(=O)O | 0 |
Olprinone | CC(C)CC(=O)OC1CCCCC1 | 0 |
Oxonic Acid | CN(C)C(CSC(=O)N)CSC(=O)N | 0 |
Tetraphosphorus decaoxide | CC1=CC(=O)C(C1)(C)C | 0 |
2,4-Dichloroaniline | CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC | 0 |
5,5-Dimethylthiazolidine-4-carboxylic acid | O.O.O.O.O.[O-]S(=O)(=S)[O-].[Na+].[Na+] | 0 |
2,3,5,6-Tetramethylpyrazine | CN(C)C1=CC=C(C=C1)CO | 0 |
Boric acid, sodium salt | CC1=C(C=CC(=C1)O)C(C)C | 0 |
Strontium dichloride hexahydrate | CCCCNC(=O)NS(=O)(=O)C1=CC=CC=C1 | 0 |
Butyl anthranilate | C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O | 0 |
3,5-Dimethoxyphenylacetic acid | CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O | 0 |
Sulfaperin | CC1=NC=C(C(=C1O)CN)CO | 0 |
Disulfamide | [O-]P(=O)([O-])[O-] | 0 |
6-Hydroxycarvone | CC(=O)SC(CCCCC(=O)N)CCS | 0 |
N-Acetyltyrosine | C(C(C(C(C(=O)CO)O)O)O)O | 0 |
Hexyl phenylacetate | C1CCC2C(C1)CCC3C2CCC4C3CCC4 | 0 |
3-(4-Chlorophenyl)propan-1-ol | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO | 0 |
N-(1-Phenylethyl)acetamide | CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O | 0 |
Ethidimuron | CCCCCCCCCCCC#CCCCCC(=O)O | 0 |
2-Oxosuccinamic acid | C(COP(=O)(NCCCl)NCCCl)C(=O)O | 0 |
Glyclopyramide | C1CCN(C1)CC#CC(C2=CC=CC=C2)(C3=CC=CC=C3)O | 0 |
Glemanserin | CC(C)(C)C(=O)NCCCC(=O)O | 0 |
Spizofurone | C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)O)O | 0 |
Naftazone | CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)OC(=O)C | 0 |
2-Phenylethyl formate | C1=CC=C(C=C1)C(=N)N | 0 |
Isobutyl 2-furanpropionate | C1=CC=C(C=C1)CN=C=S | 0 |
Citronellyl formate | C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br | 0 |
Dibutyl adipate | C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3 | 0 |
Dehydrodihydroionol | CN(CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2 | 0 |
Butyrylthiocholine | CCCCCCCC(CCCC)C1=CC=CC=C1 | 0 |
Tolbutamide | CC1=CC(=C(C=C1)OC)C | 0 |
1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol | CC1=C(C=CC=C1Cl)[N+](=O)[O-] | 0 |
1-Cyano-6-methoxynaphthalene | C1CC(=O)C2=CC=CC=C21 | 0 |
1,4-Dioxacycloheptadecane-5,17-dione | C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl | 0 |
1,8-Pyrenedione | CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)O | 0 |
Lidamidine | COC1=CC(=CC(=C1)C(=O)O)OC | 0 |
Dodecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester | CCC(C)(C)C1CCCCC1OC(=O)C | 0 |
3,4-Dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-ol | CC(=O)NCCC1=CNC2=C1C=C(C=C2)O | 0 |
beta-Asp-gly | COC1=C2C=COC2=NC3=C(C4=C(C=C31)OCO4)OC | 0 |
4-(Dimethylamino)-n-[7-(hydroxyamino)-7-oxoheptyl]benzamide | C1=CC(=C(C=C1C(F)(F)F)Cl)N | 0 |
4,4'-Dichlorobenzophenone | C1=CC=C(C(=C1)C(=O)NO)O | 0 |
Diphenylmethanol | CC(=O)C1=C(C=C(C=C1OC)OC)O | 0 |
Quinoxaline | C1=CC=C(C=C1)COC2=CC=C(C=C2)CO | 0 |
Quinoline | C(CCCCCCCCC(=O)O)CCCCCCCC(=O)O | 0 |
Acecarbromal | C1CN(P(=O)(OC1)NCCCl)CCCl | 0 |
2,3,4-Trihydroxybenzophenone | [Li+].[Li+].C(=O)([O-])[O-] | 0 |
Taps | CCCCCCCCCCC1OCC(O1)C | 0 |
Etifelmine hydrochloride | COC1=CC(=CC2=C1C3=C(CC2)C=CC=C3O)O | 0 |
1,5-Dimethylnaphthalene | CCN(CC)CCOC1=CC2=C(C=C1)N=C(S2)N(C)C | 0 |
Amylmetacresol | CCCCCCCC(=O)OC1=C(C=C(C=C1I)C#N)I | 0 |
Iron Black | CCCC(C)CCCC(C)CCCC(C)C | 0 |
Dictamnine | CN1C=NC2=C1C(=O)NC(=O)N2 | 0 |
7,9-Dihydro-7,9-dimethyl-1H-purine-2,6,8(3H)-trione | CCCOC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)C | 0 |
3-Hydroxytetradecanoic acid | C1COC(O1)CON=C(C2=CC=C(C=C2)Cl)C(F)(F)F | 0 |
17-Hydroxyandrost-4-en-3-one | CC(C)C1=CC=C(C=C1)NC(=O)N | 0 |
(Hydroxyethyloxy)tri(Ethyloxy)octane | C1=CC=C(C(=C1)N)S(=O)(=O)N | 0 |
5,8-Dihydroxy-3-methyl-4-(9H)-naphtho(2,3-c)furanone | CN1C2=C(C(=O)N(C1=O)C)NC=N2 | 0 |
Gamma-CEHC | C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl | 0 |
Ethyl 2-cyano-3-oxobutanoate | C(C(=O)CC(=O)O)C(=O)O | 0 |
2-Methoxy-10H-phenothiazine | CC(=O)OC1=CC=C(C=C1)CO | 0 |
1-Ethylbenz(cd)indol-2(1H)-one | CCCC(=O)OCC1=CC=C(C=C1)OC | 0 |
Flaviolin | CC(=O)N(C)CCC1=CNC2=CC=CC=C21 | 0 |
Carbamazepine-10,11-epoxide | C1=COC(=C1)CNC(=O)CC#N | 0 |