title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
---|---|---|
1,4,5,6-Tetrahydro-6-oxonicotinic acid | CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C | 0 |
Dephostatin | CN1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl | 0 |
Desipramine | C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl | 0 |
Nordazepam | CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4 | 0 |
Nonivamide | CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO | 0 |
Racemethorphan | CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO | 0 |
Eflornithine | CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)C | 0 |
4,5-Dihydroxyphthalic acid | CN1C(=O)C2=CC=CC=C2C=N1 | 0 |
3-Methoxyphenylacetic acid | C1=CC=C2C(=C1)C=C(N2)N | 0 |
Fluenetil | C1(C(C(C1(F)F)(F)F)(F)F)(F)F | 0 |
Tolazoline Hydrochloride | C1=C(C(=O)OC(=C1)C(=O)O)CC(C(=O)O)N | 0 |
Edetic Acid | CC1=CC2=C(C=CC(C2O)O)NC1=O | 0 |
Stepronin | OP1(=O)OP(=O)(OP(=O)(O1)O)O | 0 |
Sulfamethazine | COC1=C(C=C(C=C1)C=O)Cl | 0 |
4-(Trimethylammonium)benzenediazonium | CC(=C)C1CCC(C(=O)C1)(C)O | 0 |
Ethyl phenylacetate | CN(C1CCCCC1)C2CCCCC2 | 0 |
1,3-Diphenylacetone | [O-]P(=O)([O-])F.[Na+].[Na+] | 0 |
1,3-Diphenylguanidine | C1=C(C(=O)NC(=O)N1)[N+]#N | 0 |
5-Fluoroindole-2-carboxylic acid | C(C(C(=O)O)O)(C(=O)O)N | 0 |
5-Hydroxyindole-3-acetic acid | CN(C)C1=CC=C(C=C1)[N+]#N | 0 |
5-Iodo-2-(oxaloamino)benzoic acid | COC1=CC=CC2=C1OC(=O)C(=C2)C(=O)O | 0 |
2-(4-Amino-5-iodo-7-pyrrolo[2,3-d]pyrimidinyl)-5-(hydroxymethyl)oxolane-3,4-diol | CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl | 0 |
N,N-Dimethyl-5-methoxytryptamine | CC1=NN=C(C(=O)N1N)C2=CC=CC=C2 | 0 |
2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-ene | C1=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl | 0 |
4H-1-Benzopyran-4-one, 2,3-dihydro-6,7-dimethoxy-2,2-dimethyl- | C1=COC(=C1)C(=O)NCC(=O)O | 0 |
Promethazine | C1=CC=C2C(=C1)NC(=N2)N | 0 |
Dillapiol | CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl | 0 |
Adrenalone | C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O | 0 |
2-(Butylamido)-4-hydroxybutanoic acid | C1C=C2C(=CC(=O)O2)C(O1)O | 0 |
Pyrilamine | CCCCCCCC1C(O1)CC#CC#CC(C(CCl)O)O | 0 |
Pyrimethamine | CC(C)CCCCCC(=O)CCCCCCCN=[N+](C=C)[O-] | 0 |
1-Naphthaleneacetamide | CSC1=C(C(=O)C(=C(C1=O)SC)SC)SC | 0 |
1-Naphthaleneacetic acid | CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1O | 0 |
Lepachol acetate | C1=CC(=CC=C1CC2=CC=C(C=C2)O)O | 0 |
Phosphonopyruvate | CC1=CC(=CC=C1)CC(=O)O | 0 |
Diterpene deriv 329 | C1=CC(=CC=C1C=O)C(=O)O | 0 |
3-Pyroglutamylthiazolidine-4-carboxylic acid | C1=CC(=CC(=C1)O)CC(=O)O | 0 |
Phenethyl decanoate | C1=CC(=CN=C1)CCC(=O)O | 0 |
Propizepine | CC(=O)CCCCN1C=NC2=C1C(=O)N(C(=O)N2C)C | 0 |
2-(4-Hydroxyphenyl)-3-methylbutyric acid | COC1=CC2=C(C=C1)OC3=CC=CC=C3C2=O | 0 |
4-Ethoxy-3-methoxybenzyl alcohol | CN1C2=CC=CC=C2SC3=CC=CC=C31 | 0 |
3-Sulfopropanediol | C1=CC=C2C(=C1)NC3=CC=CC=C3S2=O | 0 |
3-Amino-2,6-dichloropyridine | C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C#N)C#N | 0 |
2,6,10,14-Tetramethylheptadecane | CC1=CC(=C(C=C1)C(=O)O)C | 0 |
1-Nonadecene | C1=CC=C(C(=C1)C#N)O | 0 |
1-[1-(1-Benzothiophen-2-yl)cyclohexyl]pyrrolidine | CCOC(=O)C1=CN=C2C=C(C=CN2C1=O)C | 0 |
13,14-Dihydroxydocosanoic acid | CC1(CC(CC(N1[O])(C)C)(C(=O)O)N)C | 0 |
2-Hydroxytetracosanoic acid | C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-] | 0 |
Triethanolamine myristate | C1=C(NC=N1)CC(C(=O)O)NC(=O)CN | 0 |
2-Hydroxy-6-methylbenzoic acid | CC1=C(C=CC(=C1)Cl)OCCCC(=O)O | 0 |
1,5-Diisocyanatonaphthalene | C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)N | 0 |
Ethylnorepinephrine | COC1=CC(=O)C2=C(C1=O)C(=C(C=C2O)OC)O | 0 |
4-Aminonicotinic acid | CCCC1=CC(=C(C=C1)O)OC | 0 |
1-(2-Quinoxalinyl)-1,2,3,4-butanetetrol | COC1=NC(=NC(=N1)N)N | 0 |
4-Bromobenzoate | CC1=C(C(=C(C=C1)O)O)C | 0 |
N-(2,4-dimethylphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine | CCC(=O)OCC1=CC=C(C=C1)OC | 0 |
o-Methoxyphenyl sulfate | CC(=C)CN1C(=CC(=O)N(C1=O)C)N | 0 |
Chlorpropamide | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F | 0 |
Chlorpropham | CC1=CC=C(C=C1)S(=O)(=O)N | 0 |
Chlorpyrifos | C1=C(C(=O)NC(=O)N1)O | 0 |
5-Methoxyseselin | CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O)CC | 0 |
1-(2,4-Dihydroxyphenyl)butan-1-one | CCCCCCCCC=CCCCCCCCC(=O)[O-] | 0 |
3,4-Dihydroxymandelaldehyde | CC1=C(C(=CC=C1)C(=O)O)C | 0 |
3-(4-Hydroxy-3,5-diiodophenyl)propanoic acid | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)O | 0 |
2-(2-Oxolanylmethyl)benzo[de]isoquinoline-1,3-dione | C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
Calcium formate | C1=CC(=CC=C1CC(C(C(=O)O)O)(C(=O)O)O)O | 0 |
Myristic Acid | C1=CC=[N+]2C=CC=CC2=C1 | 0 |
Dotriacontane | CN1C(=O)C(=C(C=N1)Cl)Cl | 0 |
Dimethylzinc | C1CC(=O)NN=C1C2=CC=C(C=C2)Cl | 0 |
1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene | C[N+](C)(C)CCO.[Cl-] | 0 |
Deterrol | C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl | 0 |
Methoxy(phenyl)phosphinic acid | C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl | 0 |
Butanoic acid, 1,1-dimethyl-2-phenylethyl ester | C1=COC(=C1)[N+](=O)[O-] | 0 |
N,N-Bis(2-hydroxyethyl)dodecanamide | CC1=C(C2C(CCC1(C2C=O)C)C(C)C)C=O | 0 |
1-Phenylethyl propionate | C1CN(CCC1NC(=O)C2=CC=C(C=C2)I)CC3=CC=CC=C3 | 0 |
Dibenzoylmethane | CCCCCCCCCCCCCCCC(=O)N1CCCC1 | 0 |
2-Amino-3H-phenoxazin-3-one | C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N | 0 |
Methyl 3-aminopyrazine-2-carboxylate | C1CN(CC2=CC=CC=C21)C(=N)N | 0 |
Gentianidine | C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C | 0 |
6(5H)-Benzo[c]phenanthridinone, 11,12-dihydro- | CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C | 0 |
Cypromid | CC1=C(C(=O)C=CN1C)O | 0 |
1-Hydroxy-2-acetamidofluorene | CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O | 0 |
2-Heptadecanone | C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O | 0 |
Thymine glycol | CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C | 0 |
Clopidol | CC1(C(=O)N(C(=O)O1)C)C | 0 |
N,N-Dimethyldodecanamide | COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N | 0 |
2-Phenyl-1,3-dioxan-5-ol | CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC | 0 |
Carbimazole | CCOC(=O)C1=CC=CC=C1 | 0 |
Fenitrothion | C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2 | 0 |
1,3-Di-o-tolylguanidine | CC1=CCC(CC1)C2(CCC(C(O2)(C)C)O)C | 0 |
Ethyl chrysanthemate | C(C(C(=O)O)[S-])C(=O)O.[Au+] | 0 |
8-Epixanthatin | CCOC(=O)C1C(O1)C2=CC=CC=C2 | 0 |
Sulfalene | C1=NC2=NNN=C2C(=N1)N | 0 |
Octacaine | C1=NC(=O)NC(=C1CO)N | 0 |
3,5-Dihydroxybenzaldehyde | CN1C2=C(C=CN=C2)C3=C1C(=C(C=C3)Cl)Cl | 0 |
2,3-Bis(2-hydroxyethylthio)-1,4-naphthalenedione | CNC(=O)CSP(=O)(OC)OC | 0 |
Reposal | CCNC1=NC(=O)NC(=O)N1 | 0 |
4-Acetamidobenzoic acid | CC1=CC(=CC(=C1)OC(=O)NC)C(C)C | 0 |
2-Amino-5-methoxybenzoic acid | C1COC(=O)C2=C1C=CN=C2 | 0 |
2h-Dibenzo[b,f]azepin-2-one | COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2 | 0 |