title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
Biperiden | C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O | 1 |
Ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate | CCOC(=O)CC1=C(C(=CC(=C1)O)O)C(=O)C | 1 |
Metabisulfite | [O-]S(=O)S(=O)(=O)[O-] | 1 |
3-(1-methylpiperidin-4-yl)-1H-indol-5-ol | CN1CCC(CC1)C2=CNC3=C2C=C(C=C3)O | 1 |
2,3-Methylenesuccinic acid | C=C(C(=C)C(=O)O)C(=O)O | 1 |
2-Propylmalic acid | CCCC(CC(=O)O)(C(=O)O)O | 1 |
2,3,4,4a,5,6,7,8-Octahydro-4,4a-dimethyl-6-(1-methylvinyl)-2-naphthol | CC1CC(C=C2C1(CC(CC2)C(=C)C)C)O | 1 |
5-Nitro-2-furaldehyde | C1=C(OC(=C1)[N+](=O)[O-])C=O | 1 |
Medronic Acid | C(P(=O)(O)O)P(=O)(O)O | 1 |
Pyridine, 3-(2-piperidinyl)- | C1CCNC(C1)C2=CN=CC=C2 | 1 |
1-Hydroxy-2-methylanthraquinone | CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O | 1 |
2-Deoxy-2-fluorohexopyranose | C(C1C(C(C(C(O1)O)F)O)O)O | 1 |
2H-1-Benzopyran-2-one, 7-(dimethylamino)-4-(trifluoromethyl)- | CN(C)C1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F | 1 |
Sulfaethoxypyridazine | CCOC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N | 1 |
Ormetoprim | CC1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC | 1 |
2-Hydroxy-2-phenylacetic acid (1,2,6,6-tetramethyl-3-piperidinyl) ester | CC1C(CCC(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)O | 1 |
3,6-Bis(5-chloro-2-piperidyl)-2,5-piperazinedione | C1CC(NCC1Cl)C2C(=O)NC(C(=O)N2)C3CCC(CN3)Cl | 1 |
Siguazodan | CC1CC(=O)NN=C1C2=CC=C(C=C2)NC(=NC)NC#N | 1 |
Haloprogin | C1=C(C(=CC(=C1Cl)Cl)Cl)OCC#CI | 1 |
Petcm | C1=CN=CC=C1CC(C(Cl)(Cl)Cl)O | 1 |
3-Hydroxycarbofuran | CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C | 1 |
Disodium sulfide nonahydrate | O.O.O.O.O.O.O.O.O.[Na+].[Na+].[S-2] | 1 |
4-Fluoro-3-phenoxybenzoic acid | C1=CC=C(C=C1)OC2=C(C=CC(=C2)C(=O)O)F | 1 |
Vanilpyruvic acid | COC1=C(C=CC(=C1)CC(=O)C(=O)O)O | 1 |
Flindersine | CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C | 1 |
Thallium sulfate | [O-]S(=O)(=O)[O-].[Tl+].[Tl+] | 1 |
1,4-Benzenediol, 2-(3-methyl-3-buten-1-ynyl)- | CC(=C)C#CC1=C(C=CC(=C1)O)O | 1 |
4-(4-Methoxyphenyl)-2-butanone | CC(=O)CCC1=CC=C(C=C1)OC | 1 |
Hexamethylene bisacetamide | CC(=O)NCCCCCCNC(=O)C | 1 |
Acetaminophen | CC(=O)NC1=CC=C(C=C1)O | 1 |
Chlorphenoxamine | CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN(C)C | 1 |
Parasiticol | COC1=C2C(=CC(=O)OC2=C3C4C=COC4OC3=C1)CCO | 1 |
2,6-Dichloro-1,4-phenylenediamine | C1=C(C=C(C(=C1Cl)N)Cl)N | 1 |
2-(6-methyl-1H-indol-3-yl)ethanamine | CC1=CC2=C(C=C1)C(=CN2)CCN | 1 |
[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate | C1=CC=C(C=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)O | 1 |
3-Amino-4-[(1-benzyl-2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid | COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N | 1 |
1,6-Naphthyridine | C1=CC2=C(C=CN=C2)N=C1 | 1 |
Methdilazine Hydrochloride | CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42.Cl | 1 |
Ethyl 4-oxocyclohexanecarboxylate | CCOC(=O)C1CCC(=O)CC1 | 1 |
Styrene acrylonitrile | C=CC#N.C=CC1=CC=CC=C1 | 1 |
3-Acetyl-2,7-naphthyridine | CC(=O)C1=NC=C2C=NC=CC2=C1 | 1 |
O-4-Methylthymine | CC1=C(NC(=O)N=C1)OC | 1 |
Perillyl alcohol | CC(=C)C1CCC(=CC1)CO | 1 |
Bauerine C | CN1C2=C(C=CC(=C2Cl)Cl)C3=C1C(=O)NC=C3 | 1 |
Acetovanillone | CC(=O)C1=CC(=C(C=C1)O)OC | 1 |
2-Phenylethynesulfonamide | C1=CC=C(C=C1)C#CS(=O)(=O)N | 1 |
Heptanophenone | CCCCCCC(=O)C1=CC=CC=C1 | 1 |
Diisopropylphosphate | CC(C)OP(=O)(O)OC(C)C | 1 |
Tuberculostearic acid | CCCCCCCCC(C)CCCCCCCCC(=O)O | 1 |
N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate | CC(=O)C(=O)NC1=C(C=C(C=C1O)OC)C(=O)O | 1 |
Capobenic acid | COC1=CC(=CC(=C1OC)OC)C(=O)NCCCCCC(=O)O | 1 |
1-Benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline | CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3 | 1 |
Nitrapyrin | C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl | 1 |
1-(4-Amino-5-chloro-2-methoxyphenyl)-3-(1-butyl-4-piperidinyl)-1-propanone | CCCCN1CCC(CC1)CCC(=O)C2=CC(=C(C=C2OC)N)Cl | 1 |
3-(prop-2-enylthio)-5-thiophen-2-yl-1H-1,2,4-triazole | C=CCSC1=NNC(=N1)C2=CC=CS2 | 1 |
Doxylamine | CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C | 1 |
Sulfanilamide | C1=CC(=CC=C1N)S(=O)(=O)N | 1 |
Alminoprofen | CC(C1=CC=C(C=C1)NCC(=C)C)C(=O)O | 1 |
2,4,5-Trichlorocyclohexa-2,5-dien-1-ol | C1=C(C(C=C(C1O)Cl)Cl)Cl | 1 |
Norfenefrine | C1=CC(=CC(=C1)O)C(CN)O | 1 |
4-Hydroxy-3-methylbenzoic acid | CC1=C(C=CC(=C1)C(=O)O)O | 1 |
5-aminoisoquinolin-1(2H)-one | C1=CC2=C(C=CNC2=O)C(=C1)N | 1 |
Thioxanthene | C1C2=CC=CC=C2SC3=CC=CC=C31 | 1 |
Difurfuryl disulfide | C1=COC(=C1)CSSCC2=CC=CO2 | 1 |
4,5-Diamino-5-oxopentanoic acid | C(CC(=O)O)C(C(=O)N)N | 1 |
Ethyl 3,4,5-Trimethoxybenzoate | CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC | 1 |
1-Methyl-DL-tryptophan | CN1C=C(C2=CC=CC=C21)CC(C(=O)O)N | 1 |
Barbituric acid, 5-ethyl-5-(2-hydroxyethyl)- | CCC1(C(=O)NC(=O)NC1=O)CCO | 1 |
6-o-Phosphonohexopyranose | C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O | 1 |
N-Isopropylterephthalamic acid | CC(C)NC(=O)C1=CC=C(C=C1)C(=O)O | 1 |
2,2',5,5'-Tetrachlorobenzidine | C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl | 1 |
4-Chloroindole-3-acetic acid | C1=CC2=C(C(=C1)Cl)C(=CN2)CC(=O)O | 1 |
Diisopentyl thiomalate | CC(C)CCOC(=O)CC(C(=O)OCCC(C)C)S | 1 |
Benzo[c]phenanthren-2-ol | C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C=CC(=C4)O | 1 |
Dodecaethylene glycol | C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O | 1 |
4-Nitrobenzoic acid | C1=CC(=CC=C1C(=O)O)[N+](=O)[O-] | 1 |
2'-Chloro-biphenyl-2,3-diol | C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)Cl | 1 |
S-Seven | CCOP(=S)(C1=CC=CC=C1)OC2=C(C=C(C=C2)Cl)Cl | 1 |
Diisobutyl phthalate | CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C | 1 |
Orthosilicate | [O-][Si]([O-])([O-])[O-] | 1 |
3,7-Dimethyluric acid | CN1C2=C(NC1=O)N(C(=O)NC2=O)C | 1 |
Benazolin | C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)O | 1 |
(3-Carboxy-2-pentadecanoyloxypropyl)-trimethylazanium | CCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C | 1 |
Vanillic acid 4-sulfate | COC1=C(C=CC(=C1)C(=O)O)OS(=O)(=O)O | 1 |
Isoscopoletin | COC1=C(C=C2C=CC(=O)OC2=C1)O | 1 |
Dalbergin | COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O | 1 |
1-Methoxyphenanthrene | COC1=CC=CC2=C1C=CC3=CC=CC=C32 | 1 |
3,5-Dihydroxy-4-methoxybenzoic acid | COC1=C(C=C(C=C1O)C(=O)O)O | 1 |
Oxeladin | CCC(CC)(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC | 1 |
Methyprylon | CCC1(C(=O)C(CNC1=O)C)CC | 1 |
Dimethylbenzylcarbinyl acetate | CC(=O)OC(C)(C)CC1=CC=CC=C1 | 1 |
Etilefrine pivalate | CCNCC(C1=CC(=CC=C1)OC(=O)C(C)(C)C)O | 1 |
Dolichotheline | CC(C)CC(=O)NCCC1=CN=CN1 | 1 |
Ethinamate | C#CC1(CCCCC1)OC(=O)N | 1 |
Cloethocarb | CNC(=O)OC1=CC=CC=C1OC(CCl)OC | 1 |
4-Methyl-3-hydroxyanthranilic acid | CC1=C(C(=C(C=C1)C(=O)O)N)O | 1 |
Nortriptyline | CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 | 1 |
2,3':2',3''-Terthiophene | C1=CSC(=C1)C2=C(SC=C2)C3=CSC=C3 | 1 |
Carsalam | C1=CC=C2C(=C1)C(=O)NC(=O)O2 | 1 |
2-(Formylamino)benzoic acid | C1=CC=C(C(=C1)C(=O)O)NC=O | 1 |