title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
Rubrofusarin | CC1C2=CN=CC(=C2CC(=O)N1)OC | 0 |
Vasicine | CC1=CCC2C(=O)C1C2(C)C | 0 |
Coumarin 314 | CC1=C(C2C(CCC1(C2CO)C)C(C)C)C=O | 0 |
Benzotrifluoride | C1CC2C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43 | 0 |
1-Iodo-3-nitrobenzene | C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C | 0 |
Ammelide | C1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)N | 0 |
Tetracosane | CC(=O)NS(=O)(=O)C1=CC=C(C=C1)N | 0 |
Linuron | CCC(CC(=O)O)(C(=O)O)O | 0 |
Flurothyl | CC(C)N.C(C(=O)O)NCP(=O)(O)O | 0 |
Tetrapropylammonium | C1=CC=C(C(=C1)C(CO)C2=CC=C(C=C2)Cl)Cl | 0 |
2,5-Dinitrophenol | C1CCC(C1)(C(C2=CC=CC=C2)C(=O)O)O | 0 |
Triflusal | C1CC2=C(C1)SC3=C2C(=O)NC=N3 | 0 |
3,5-Dichlorosalicylic acid | C1CC(=O)OC1CC2=CC(=C(C=C2)O)O | 0 |
Bucricaine | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O | 0 |
2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid | CN(C)C1CCC2=C(C1)C=CC(=C2O)O | 0 |
Guaimesal | C1=CC=C2C(=C1)C=NN2 | 0 |
Neridronic acid | C1=CC2=C(NC=C2)N=C1 | 0 |
7-Methoxy-4-methylcoumarin | CCC(C1=CC=C(C=C1)OCCNC(C)CC2=CC=CC=C2)O | 0 |
2,6-Diisocyanatotoluene | C1=CC(=CC=C1CC(=O)O)Br | 0 |
2,6-Dimethoxyphenol | CC(C)CCCC(C)CCCC(C)CCC(=O)O | 0 |
Cyclopentolate Hydrochloride | CC(=O)C(C)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N | 0 |
Flavoglaucin | C1=CC=C(C(=C1)CSC(=N)N)Cl | 0 |
Euparin | CC1C2=C(C(=C(C=C2CCN1)OC)OC)O | 0 |
4-Hydroxy-2,3,6-trimethylphenyl acetate | C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl | 0 |
Amiloride hydrochloride | CC(C=C)(C(=O)O)OC(=O)NC1=CC(=CC(=C1)Cl)Cl | 0 |
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine | C1CC(=O)N(C1)CC(=O)N | 0 |
1-(5-Isoquinolinesulfonyl)piperazine | C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4 | 0 |
N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide | CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCCC3)C(=O)O | 0 |
1,3-Dinitrobenzene | C1=C(C(=O)NC(=O)N1)Cl | 0 |
4-sec-Butylphenol | CCC(=O)C1=CC(=C(C=C1)OC)OC | 0 |
1,3-Diisopropylbenzene | CCCCCCCCCCCCCCCCCCN | 0 |
Carvone, (+/-)- | CC1(C2CCC1(C[N+](C2)(C)CCC[N+](C)(C)C)C)C | 0 |
2-Methyl-5-nitroaniline | CC(C)CCCC(C)CCCC(C)CC(=O)O | 0 |
2-Methoxy-5-nitroaniline | C=O.C1=CC=C(C=C1)O.C(CNCCNCCN)N | 0 |
Methylparaben | C(CCCCC(=O)O)CCCCC(=O)O | 0 |
p-CYMENE | CCCCCCCCC1C(O1)CCCCCCCC(=O)O | 0 |
4-Isopropylaniline | C1=CC(=CC=C1O)OCC(=O)O | 0 |
4-Isopropylphenol | C1=CNC(=C1)CC2=CC=CN2 | 0 |
Carveol | C1=CC=C(C(=C1)[N+](=O)[O-])OCC(=O)O | 0 |
4'-Hydroxyacetophenone | C1=CC(=CC=C1OCCO)Cl | 0 |
Indole-3-lactic acid | C1=CC(=CC=C1C(C#N)O)O | 0 |
2-(1-methyl-1H-imidazol-4-yl)acetic acid | C1=CC=C(C=C1)C(=O)CCCC(=O)C(=O)O | 0 |
3-Phenylpropyl isothiocyanate | CC(=O)NCCCC(=O)CC(=O)O | 0 |
Amylocaine | C[N+](C)(C)CCCl.[Cl-] | 0 |
Clonixin | C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl | 0 |
beta-Pyrufuran | C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3 | 0 |
alpha-Pyrufuran | C1C(=O)OC(=N1)C2=CC=CC=C2 | 0 |
Baldrinal | C1=CC(=CC=C1C(=O)N)O | 0 |
Ethoate-methyl | C1=CC(=C(C(=C1)F)CN2C=C(N=N2)C(=O)N)F | 0 |
1-(3,4-Dichlorophenyl)urea | C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O | 0 |
Hydrocotarnine | CN1C(=CN=C1COC(=O)N)[N+](=O)[O-] | 0 |
4-(2-Aminopropyl)phenol | C1=CC=C(C=C1)CSC2=NC(=NC3=C2NC=N3)N | 0 |
Velnacrine | [O-]S(=O)(=O)OOS(=O)(=O)[O-] | 0 |
5-Hydroxyimidazole-4-acetic acid | CC1=CC(C2CC1C2(C)C)O | 0 |
Citronellyl hexanoate | COC1=CC=CC=C1C(=O)OC | 0 |
3-Methyldodecanoic acid | CC(=O)OC1=CC=CC=C1OC | 0 |
7-Hydroxynalidixic acid | CC1(CC(CC(N1C)(C)C)OC(=O)C=C)C | 0 |
Dimethylaminopropionylphenothiazine | C1=CC(=O)C(=O)C=C1CCN | 0 |
5,7,3'-Trihydroxyflavanone | CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O | 0 |
Citronellyl isovalerate | CC1CC2C(O2)CC1COC(=O)C3CC4C(O4)CC3C | 0 |
Oxiraneoctanoic acid, 3-(2,5-octadienyl)- | CCCCCCCCCCCCCC(=O)OCCCCCC | 0 |
Phenylheptatriyne | CC1=CC(=C(C=C1)C(=O)C)C | 0 |
2,4,6-Tri-tert-butylaniline | CC1CCC(C(=O)C1)C(C)C | 0 |
4-(1-Ethyl-2-phenylbutyl)phenol | CC1=CC(=O)C(CC1)C(C)C | 0 |
N-Methyl-N,4-dinitrosoaniline | CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O | 0 |
Harmalol | CN1CCCC1C2=CC=CC=N2 | 0 |
Hexadecane-1-sulfonyl fluoride | CN1C2=NN(C(=O)N=C2C(=O)N(C1=O)C)C | 0 |
4-Chlorobenzhydrol | C1COCCN1CCN2C=NC=C2[N+](=O)[O-] | 0 |
1-Chloro-2-[1-(4-chlorophenyl)ethenyl]benzene | C1=C(C(=O)NC(=C1Cl)Cl)Cl | 0 |
Cyanuric chloride | CC1=CC(=CC(=C1N(CC=C)CC=C)C)OC(=O)NC | 0 |
Melamine | CC(=O)NC1=CC=C(C=C1)OCC=C | 0 |
Cyanuric acid | CCCCCCOC(=O)C1=CC=CC=C1 | 0 |
Oxacycloheptadecan-2-one | CC(=O)NCCCNCCCCNCCCNC(=O)C.Cl.Cl | 0 |
Etifelmine | COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 | 0 |
6H-Dibenzo[b,d]pyran-6-one | COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O | 0 |
Histidinyl-Leucine | C(C(C(=O)O)N)NC(=O)C(=O)O | 0 |
Mepivacaine | C1CC2=CC=C(C3=CC=CC1=C23)N | 0 |
Atropine sulfate | CC1CC(NCCNC(CC(NCCN1)(C)C)C)(C)C | 0 |
2-Hydroxy-3-methylquinoxaline | CC(=O)OC1CC2CCC(C1)N2C | 0 |
Actara | CCC(=O)OC1=C(OC=CC1=O)C | 0 |
2-Methylene-3-methylsuccinic acid | CC1=CCC(CC1)C(C)(CCC=C(C)C)O | 0 |
Benzoylagmatine | CN(C)CCOCCOC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31 | 0 |
Steryl sulfate | CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O | 0 |
2-Ureidoglycine | CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC | 0 |
DL-3-Phenyllactic acid | COC1=C(C=C(C=C1)C(C(CO)OC2=CC=CC=C2OC)O)OC | 0 |
5,5-Dimethyl-1-pyrroline N-oxide | C1=C(ONC1=O)C(C(=O)O)N | 0 |
Icosa-8,11,14-trien-5-ynoic acid | CC1C2CC3=C(C1(CCN2CC=C)C)C=C(C=C3)O | 0 |
5,8,11,14-Eicosatetraynoic acid | COC1=C(C=CC(=C1)C(CN)O)O | 0 |
Win VI | CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl | 0 |
5-(N,N-Hexamethylene)amiloride | C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O | 0 |
5-(Nonyloxy)tryptamine | C1CNCC(C2=CC(=C(C=C21)O)O)C3=CC=CC=C3 | 0 |
5-Methoxytryptamine | CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br | 0 |
p-Anisic acid | CCCCOP(=O)(OCCCC)OCCCC | 0 |
3-(2-Methoxyphenyl)propanoic acid | CC(=O)OCC[N+](C)(C)C.[Br-] | 0 |
5-Sulfoisophthalic acid | COC(=O)C1=C(C=C(C=C1O)O)O | 0 |
Ipazine | CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC | 0 |
1,3-Indandione | CC1=CC=CN2C1=NC=C(C2=O)C3=NNN=N3 | 0 |
Canthin-6-one | CC1CCCC2(C1CC(CC2)C(C)C)C | 0 |
3-Hydroxy-4,5-dimethylfuran-2(5H)-one | COC1=CC=CC=C1OC(=O)C2=CC=CC=C2 | 0 |
3,7-Dimethyloct-6-en-1-yn-3-ol | C1OC2=C(O1)C=C(C=C2)O | 0 |