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 |
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