title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
---|---|---|
Homocitric acid | COC1=CC2=C(C=C1)C=C(CC2)C3=CC=C(C=C3)O | 0 |
Benzoctamine | CCCCCCCCCCCCC(C(=O)O)N | 0 |
Calarene | C1OC2=C(O1)C=C(C=C2)CC(CO)O | 0 |
Azapetine | C1=CSC(=C1)C(=O)NC2=NC=C(S2)[N+](=O)[O-] | 0 |
Isomazole | C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)Cl | 0 |
Disoxaril | CCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2 | 0 |
Gentisyl alcohol | CC(C)CCOC(=O)C1=CC=C(C=C1)OC | 0 |
Dyclonine | C1=CC=C(C(=C1)O)S(=O)(=O)O | 0 |
Kenpaullone | CC(=O)OCCC(C(=O)O)N | 0 |
p-Mentha-1(7),8(10)-dien-9-ol | C(C(=O)O)OP(=O)(O)O | 0 |
Ractopamine | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO | 0 |
Acetylglutamine | CCCN(CCC)C1CC2=CC=CC3=CC(=CC(=C23)C1)O | 0 |
N-Isopropyl-N-phenyloxamic acid | C1=CC(=C(C(=C1)Cl)Cl)Cl | 0 |
5-Henicosylbenzene-1,3-diol | C1=CC(=C(C(=C1)Cl)O)Cl | 0 |
5-Pentacosylbenzene-1,3-diol | C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl | 0 |
1,2-Anthracenediol | CC1=C(C(=C(C(=C1C)C)C)C)C | 0 |
Fenobucarb | C1=CC2=C(N=C1)N=CC=C2 | 0 |
Methyl pentadecanoate | C1=CC2=C(C=CC=N2)N=C1 | 0 |
11-Heneicosanol | CCCCCCCCCCC(C)CCCCCCCC | 0 |
2-Indanone oxime | CC(C)CCCCCCCCCOC(=O)C1=C(C=CC(=C1)O)N | 0 |
3,5-Dibromo-4-hydroxybenzoic acid | CC(C)CCCCCCCCOC(=O)C1=C(C=CC(=C1)O)N | 0 |
Carbarsone | CC1=CC(=CC(=C1N)C)O | 0 |
4-Amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one | C1=CC=C(C(=C1)C(=O)OCCO)O | 0 |
Ritiometan | C1CCNC(C1)CCOC(=O)C2=CC=CC=C2N | 0 |
3-Hydroxy-3-methyl-2-oxopentanoic acid | C1=CC(=CC=C1C(=O)N)N | 0 |
4-Ethylphenyl 2-thienyl ketone | C1CCC2=C(C1)N=C3CCCCC3=N2 | 0 |
Rubiadin | CC1=NC2=C(C=CC=C2O)C=C1 | 0 |
3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid | C1=CC(=CC=C1C(=O)N)C(=O)N | 0 |
Sodium Nitrate | CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO | 0 |
1-(10-Methyl-10H-phenothiazin-2-yl)ethan-1-one | C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl.Cl | 0 |
Evadol hydrochloride | CC1=CC(=C(C(=C1)OC2=CC(=CC(=C2O)O)C)O)O | 0 |
Beryllium sulfate tetrahydrate | C(CC(C(CC(=O)O)O)N)CC(C(=O)O)N | 0 |
Phenylmagnesium bromide | CCOC(=O)C1=CC=C(C=C1)N | 0 |
3-Methylbutyl heptanoate | CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4 | 0 |
Cyclohexane, hexadecyl- | C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 | 0 |
N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine | CC1=C(N=CN1)CSCCNC(=NC)NC#N | 0 |
5-Fluoromethylornithine | C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O | 0 |
3-Acetyl-5-hydroxy-4,5-dimethyl-1-octyl-2-pyrrolone | CC(=O)C1=C(SC(=C1)Cl)Cl | 0 |
Arsthinol | CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2 | 0 |
4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidinone | CN1CC(C2=CC(=C(C=C2C1)O)O)O | 0 |
Rolipram | CCOC1=CC=C(C=C1)C(C)(C)CO | 0 |
Ropinirole | CN1CCN(CC1)C2=NC3=CC=CC=C3CC4=CC=CC=C42 | 0 |
(-)-Neplanocin A | CCCN(CCC)CCC1=CC(=C(C=C1)O)O | 0 |
Anhydrolycorinone | C1=CC=[N+](C(=C1)SSC2=CC=CC=[N+]2[O-])[O-] | 0 |
2,4,4,6-Tetramethyl-1,4-dihydropyridine-3,5-dicarbonitrile | CCN(CC)C(=S)SSC(=S)N(CC)CC | 0 |
3-Acetoxyindole | CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O | 0 |
2-Eicosanol | CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C | 0 |
Xanthyletin | CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C | 0 |
2,6-Dimethoxy-4-methylphenol | C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32 | 0 |
3-{[(Pyridin-4-yl)methyl]carbamoyl}prop-2-enoic acid | C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-] | 0 |
Pifithrin-Beta | CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-] | 0 |
5-(4-Hydroxy-3-methoxyphenyl)pentanoic acid | CC(C)(C(Cl)(Cl)Cl)O | 0 |
Allyl 10-undecenoate | B1(OCC(O1)COC2=CC=C(C=C2)C)C3=CC=CC=C3 | 0 |
Anserinone A | C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl | 0 |
2-Hydroxy-2-(hydroxymethyl)cyclopent-4-ene-1,3-dione | CCC(=O)N(C1=CC=CC=C1)C2(CCNCC2)COC | 0 |
3-(4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid | CC1CCC2=C1CC3(CCC2C)C(O3)(C)C | 0 |
Decyl butyrate | CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 | 0 |
Undecyl 2-methylpropanoate | CCC1(CCC(=O)NC1=O)C2=CC=CC=C2 | 0 |
Dihydrojasmone lactone | CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C | 0 |
3-(2,5-Dimethoxyphenyl)propionic acid | COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O | 0 |
Caramiphen | C1COC2=C(O1)C=CC(=C2)CN=C(N)N | 0 |
Phencyclidine | CCCCCCCCCCCCCCCC(=O)OCCCC | 0 |
Ethoheptazine | CCCCCCCCCCCCCCCCCC(=O)OCC | 0 |
Butethal | CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-] | 0 |
Butyl benzoate | CCC(=O)C1=CC2=C(C(=C1)OC)OCO2 | 0 |
Acephenanthrylene | CCCCCCCCCCCCCCCCCCCCCCCCCO | 0 |
Imolamine | CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2 | 0 |
Iocetamic Acid | C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N | 0 |
Dichlorophenarsine | CNC(=NC)NCC1=CC=CC=C1 | 0 |
4'-Hydroxyflavanone | COC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N | 0 |
5,6,7,8-Tetrahydro-2-naphthol | C1CC2=CC=CC=C2C3=NN=C(C=C3C1)NCCN4CCOCC4 | 0 |
(1-Hydroxycyclohexyl)acetic acid | CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC | 0 |
5-(4-Piperidyl)isoxazol-3-ol | C1C2=CC=CC=C2C3=C1C=C(C=C3)O | 0 |
Buthionine sulfoximine | C1=CC(=CC=C1C=O)[N+](=O)[O-] | 0 |
Bis(4-isocyanatocyclohexyl)methane | C1=CC(=O)OC1CC(=O)O | 0 |
Tritiozine | CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC | 0 |
Cloranolol | CCCCN(CCCC(=O)O)N=O | 0 |
Leonurine | C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3 | 0 |
Grevillol | CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O | 0 |
2-Aminoacetophenone | CC(=O)C(C1=CC=CC=C1)O | 0 |
Benzoyl cyanide | CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)O)O)O | 0 |
5-Nitrouracil | CCOC(=O)NCC(C)(C)CNC(=O)OCC | 0 |
5-Methoxyindole-2-carboxylic acid | C(CCC(=O)O)CC(CCS)S | 0 |
2-Acetyl-6-methylpyridine | C(C(C(=O)O)N)C(=O)O | 0 |
Herierin IV | CC(C)CCCCCCCCCCCCCCCO | 0 |
Sodium Dithionite | C=C(C(=O)O)OP(=O)(O)O | 0 |
5-(6-Amino-2-chloro-9-purinyl)-4-fluoro-2-(hydroxymethyl)-3-oxolanol | CC(C(C(=O)O)N)OP(=O)(O)O | 0 |
Parbendazole | CC(=CC(=O)C=C(C)C)C | 0 |
Chlorfenprop-methyl | CCN(CC)CC(=O)NC1=C(C=CC=C1C(=O)OC)C | 0 |
1-Triacontanol | C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl | 0 |
Ethyl phenyl sulfone | C1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)N)O | 0 |
Benzoxazole | C1=CC=C(C=C1)[Sn+](C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
Azulene | CC(=C)C1CCC2(C(C1)O2)C | 0 |
Cetyl stearate | CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)C | 0 |
Salicylamide | CC1(C2CCC(C2)C1=O)C | 0 |
3,5a,9-Trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione | CC1=C(C(=O)N(N1C)C2=CC=CC=C2)O | 0 |
Orphenadrine | CCOP(=S)(OCC)SCSC(C)(C)C | 0 |
Bamipine | C1=C(C(=O)C(=CC1=O)Cl)Cl | 0 |
Dipiproverine | C1=C(C=NC=C1O)C(=O)O | 0 |
3-Ethylacetophenone | CCCC(=O)C[N+](C)(C)C | 0 |