title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
alpha-Cyclocitral | CC(C(=O)C)C(=O)OCC1=CC=CC=C1 | 0 |
1-Phenylicosane-1,3-dione | CCOC(=O)C1=CC=C(C=C1)C(C)(C)C | 0 |
Harmol | CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC | 0 |
Isocoumarin | C1CN1P(=S)(N2CC2)N3CC3 | 0 |
Glycyl-dl-norvaline | CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O | 0 |
Coryneine | CC(C1=CC=CC=C1)(C(=O)O)O | 0 |
Meprylcaine | C[N+]1(CCN(CC1)C2=CC=CC=C2)C | 0 |
Mazindol | CC1CCC2(O1)C(CCCC2(C)OC(=O)C)(C)C | 0 |
Loxoprofen | CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F | 0 |
Tomelukast | CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O | 0 |
4-(Trifluoromethyl)phenol | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C | 0 |
Practolol | CC1=C(C=CC(=C1)O)[N+](=O)[O-] | 0 |
N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine | C(C(CCl)O[N+](=O)[O-])O[N+](=O)[O-] | 0 |
4-Hydroxy-2',4',6'-trichlorobiphenyl | C1CN(CCN1)C2=CC=CC3=CC=CC=C32 | 0 |
Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether | COC1=CC=CC=C1N2CCNCC2 | 0 |
Eugenyl benzoate | C1C(OC(=N1)N)C2=CC=CC=C2 | 0 |
Diazoxon | CCNCC(=O)NC1=C(C=CC=C1C)C | 0 |
Dodecyl isobutyrate | COP(=O)(OC)OC(C(Cl)(Cl)Br)Br | 0 |
Octahydro-2H-1-benzopyran-2-one | CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O | 0 |
Stipitatic acid | C1CN=C(N1)CC2=CC=CC3=CC=CC=C32 | 0 |
Ruspolinone | CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C | 0 |
Hydralazine | C1=CC=C(C(=C1)C(=O)N)OCC(=O)O | 0 |
6H-DIBENZO(b,d)PYRAN-6-ONE, 2-ACETAMIDO- | C(CCC(=O)O)CC(=O)C(=O)O | 0 |
Carisoprodol | C1=CC(=C(C(=C1)Cl)OCCNN=C(N)N)Cl | 0 |
Edaravone | CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 | 0 |
Methyl tridecanoate | C1=CC=C(C=C1)C=C2C=C(OC2=O)C3=CC=CC=C3 | 0 |
Methyl nonadecanoate | CC1=CC2=C(C(=C1)O)C(=C(C(=C2)C)C(=O)C)O | 0 |
4,4'-Azodianiline | C1=CC(=C(C(=C1)C(=O)O)O)C=O | 0 |
Cyverine | CCC(=O)C1=CC=CC=C1O | 0 |
Domiphen bromide | C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)O)O | 0 |
Dicyclohexylcarbodiimide | C1=CC(=C(C=C1O)O)CCN | 0 |
Carbestrol | CC1=CC2=C(C=C1)N3CCNC4C3=C2CCC4 | 0 |
2,5-Dichlorophenol | C1=CC=C2C=C3C=CC=CC3=CC2=C1 | 0 |
Benzyl nicotinate | C1=CC(=C(C(=C1)O)C(=O)O)O | 0 |
Isopentyl benzoate | CC1=C(C(=O)N(C(=O)N1)C(C)C)Br | 0 |
3,5-Dihydroxyanthranilic acid | C1CC(C1)(C(=O)O)C(=O)O | 0 |
Oxagrelate | C1C(CN(C1=O)CCC2=CC=CC=C2)C(=O)O | 0 |
1-Chloro-2-(chlorophenylmethyl)benzene | CCCCCCCCCCCCCCCC(=O)OCCCCO | 0 |
Dodecahedrane | CC1(C(O1)C2=CC=CC=C2)C(=O)O | 0 |
Sodium Selenite | CC(C)(C1=CC=C(C=C1)OC)O | 0 |
N-(3-(Dimethylamino)propyl)methacrylamide | C1=CC=C(C=C1)C(CN)O | 0 |
6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester | C1=CC=C(C(=C1)C(=O)O)C(=O)O | 0 |
Ala-Thr | CN1CCC=C(C1)C(=O)OCC#C | 0 |
4'-(Chloroacetyl)acetanilide | CN1CCC=C(C1)C(=O)OC | 0 |
2,3-Dihydroxybenzenesulfonic acid | CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C | 0 |
Cerulomycin | [Be+2].[O-]S(=O)(=O)[O-] | 0 |
Undecaethylene glycol | CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC | 0 |
Quazolast | C(CC(=O)O)CNCCC(=O)O | 0 |
Chlorethoxyfos | COC1=C(C=C(C=C1)CC(=O)O)O | 0 |
6-Phenylundecane | C(CCCCCCC(=O)O)CCCCCCC(=O)O | 0 |
2-(Dimethoxymethyl)hept-1-enylbenzene | CC1=C2C(=CC=CC2=CC=C1)C | 0 |
5-Chloro-1H-indole-2,3-dione | C(=O)([O-])[O-].[Fe+2] | 0 |
Zinniol | C1=CC2=NN(C(=O)N2C=C1)CCC(=O)O | 0 |
Propofol | C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)Br | 0 |
Phenylacetic Acid | CCC(C)SP(=O)(N1CCSC1=O)OCC | 0 |
Cetiedil | CC1=CC(=NC(=N1)Cl)N(C)C | 0 |
Guaiazulene | CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2 | 0 |
3-(2-Methyl-3-furylthio)-4-heptanone | CC(=O)OC1=CC(=C(C(=C1)OC)OC)OC | 0 |
Benzoylpas | CC(C(C1=CC=CC=C1)O)O | 0 |
Acetylsalicylsalicylic acid | CC(CC1=CC(=CC=C1)C(F)(F)F)N | 0 |
Apronalide | [O-]S(=O)(=O)[O-].[Mn+2] | 0 |
Furothiazole | [O-]S(=O)(=O)[O-].[Ni+2] | 0 |
Dodecyl decanoate | C(CCCN1C(=O)N(C1=O)CCCCCCN=C=O)CCN=C=O | 0 |
2,2'-Dihydroxybenzophenone | C1=NC2=C(N1)C(=O)C(=C(C2=O)SCCO)SCCO | 0 |
Octadecanal | C1CCC(=C(C#N)C(=O)N)CC1 | 0 |
Estragole | C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O | 0 |
Dibutyl succinate | C1=C(C=C(C(=C1Br)O)Br)Br | 0 |
Citronellyl butyrate | C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O | 0 |
2-Chloro-10H-phenothiazine-10-propanamine 5-oxide | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O | 0 |
Piperonyl isobutyrate | CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.Cl | 0 |
4,4'-Bipyridine | C1CN2CN3CCN(C2)CN1C3 | 0 |
Homobaldrinal | COC1=CC2=C(C(=C1)OC)C3=C(CC2)C=CC=C3O | 0 |
2-Nitrobenzoic acid | CC1=C2CCNC(=O)C2=CC=C1 | 0 |
1-[2-(3-Methoxyphenyl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid | C1=CC=C2C(=C1)C=NC=N2 | 0 |
3-Methylbutyl octanoate | C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl | 0 |
Dicyclohexyl phthalate | CCN(CC)CCCNC1=C2C(=CC(=C1)OC)C=CC=N2 | 0 |
Naphthionic acid | C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)N | 0 |
Picoperine | CC(C)C1=CC=C(C=C1)C(=O)O | 0 |
Ethyl 3-phenylpropionate | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3 | 0 |
Zingerone | C1=CC=C(C=C1)[C+](C2=CC=CC=C2)C3=CC=CC=C3 | 0 |
Cyclobrassinone | CCOC(=O)CC1=CC=C(C=C1)C2=CC=CC=C2 | 0 |
Butachlor | [O-][Se](=O)(=O)[O-] | 0 |
Medetomidine Hydrochloride | CCCCCC1C(O1)CC2C(O2)CCCCCCCC(=O)O | 0 |
Metronidazole Hydrochloride | CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C)O | 0 |
2-Hydroxysaclofen | CC(C(=O)C1=CC=CC=C1)N2CCCC2 | 0 |
2-Methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol | CC1=NC=NC2=CC=CC=C12 | 0 |
1-Phenylpyrazole | CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C | 0 |
Amicarbazone | CCOP(=S)(OCC)SCSC1=C(C=CC(=C1)Cl)Cl | 0 |
Menthol | CCOC(=O)NNC1=NN=CC2=CC=CC=C21 | 0 |
2-[2-methoxy-4-(methylthio)phenyl]-3H-imidazo[4,5-c]pyridine | CC1C(NC(=O)N1)CCCCCC(=O)O | 0 |
DL-Pantothenic acid | C1C2=CC=CC=C2C(=O)N1 | 0 |
12-Bromododecanoic acid | CCCCCC(=O)C(=O)CCCCC | 0 |
Fedrilate | C1=CC=C2C(=C1)NC=N2 | 0 |
Chlophedianol Hydrochloride | COP(=O)(O)OCCN=C(N)N | 0 |
2-Methyldopamine | CN(C)CCCC1(C2=CC=CC=C2SC3=C1C=C(C=C3)OC)O | 0 |
1-Naphthylacetylspermine | C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I | 0 |
Adefovir | C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O | 0 |
1,3-Diphenylpropane | CCCC#CC#CC=CC=CC=CC=C1C=CC(=O)O1 | 0 |
Dimorpholamine | CC1CC(CO1)(C)C2=CC=CC=C2 | 0 |
Sodium tetrachloroaurate | C(NC(=O)N)NC(=O)NCNC(=O)NCNC(=O)N | 0 |