title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
9-Methyl-7-bromoeudistomin D
|
C(C(C(=O)O)Cl)C(=O)O
| 0 |
3-Hydroxykynurenamine
|
C1C2=CC=CC=C2C3=C1C4=CC=CC=C4C=C3
| 0 |
2MeOTI Chloride
|
C(C(C(C(C(C(=O)CO)O)O)O)O)O
| 0 |
Phenindione
|
CNP(=O)(NC)OC1=CC=CC=C1
| 0 |
Cyclomethycaine
|
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOCC2
| 0 |
Oxophenarsine
|
CCCCCCCCCCCCCCOC(=O)C
| 0 |
Heptanoylcholine
|
C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl
| 0 |
Furan, 2,2'-methylenebis-
|
CC1=CC(=O)NC2=CC=CC=C12
| 0 |
17-Hydroxyoctadeca-9,11,13,15-tetraynoic acid
|
CCCCCCCCCCCCCCCC(=O)C(F)(F)F
| 0 |
Isoquinoline N-oxide
|
CCCC(C)C(C)CCCC(C)C
| 0 |
2-Methylquinoxaline
|
C1=CC=C(C(=C1)C(=O)O)I=O
| 0 |
dl-Alanyl-dl-phenylalanine
|
CCC(C)(C)N=C(NC#N)NC1=CN=CC=C1
| 0 |
Metanephrine
|
CNC(=NC)NCC1=CC=C(C=C1)OC
| 0 |
Elenaic acid
|
C1CCC(C(=O)C1)(C2=CC=CC=C2Cl)N
| 0 |
8-Hydroxycarteolol
|
CCCCCCCCC1CC(=O)CC1=O
| 0 |
Tetrahydroxypteridine
|
CC=CC#CC#CC#CC=CC=C
| 0 |
Clofibric acid
|
C1(=NC2=NC(=N)N=C3N2C(=NC(=N3)N)N1)N
| 0 |
Karetazan
|
CCCCCCCCCCCCCC(=O)NCC(=O)O
| 0 |
2-Chloro-4-nitrophenol
|
CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31
| 0 |
Ptaerochromenol
|
C(=O)([O-])[O-].[Zn+2]
| 0 |
3,4,4',5-Tetrachlorobiphenyl
|
CC1=C(SC=N1)CCOP(=O)(O)O
| 0 |
2,2',4,5-Tetrachlorobiphenyl
|
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
| 0 |
Amonafide
|
CCCCCCCCCCCCCCC=CC(CC(=O)O)C(=O)O
| 0 |
Fluroxypyr
|
C(C(C(=O)O)(F)F)(F)F
| 0 |
Buprofezin
|
CC1=CC=C(C=C1)OC(=O)CC(C)C
| 0 |
Disperse orange 3
|
C1CC(OC1CO)N2C=NC3=C(N=CN=C32)N
| 0 |
Phenol, 4,4'-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis-
|
CC#CC#CC#CC#CC#CC=C
| 0 |
2-Nitrofluorene
|
CN(C)C1=C(C=C(C=C1)C=O)Br
| 0 |
Isopropyl salicylate
|
C(C(C(=O)O)OCC(=O)O)C(=O)O
| 0 |
2,3-Dichloroaniline
|
CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O
| 0 |
Phenacetin
|
CC1=CC=C(C=C1)C2OCC(CO2)O
| 0 |
Calvatic acid
|
C1=CC=C(C=C1)NC(=O)O
| 0 |
Phenyl glycidyl ether
|
CC(CCC=C(C)C)CC(=O)O
| 0 |
Choline phosphate
|
[O-]S(=O)[O-].[Na+].[Na+]
| 0 |
Guanadrel
|
C1=CC2=C3C(=C(C=C2)O)C=CC4=C(C=CC1=C43)O
| 0 |
Ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate
|
CCCCC(CC)CNCC(CC)CCCC
| 0 |
4-tert-Butylcyclohexanone
|
CC(=O)C1=CC=C(C=C1)OC(=O)C
| 0 |
Sulfamoxole
|
COC1=CC2=C(C=C1)NC=C2C=O
| 0 |
Anthrapurpurin
|
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
| 0 |
1,5-Isoquinolinediol
|
C1=CC=C2C(=C1)C(=CN2)CCN
| 0 |
(1-Phenylcyclopentyl)methanamine
|
CC(CCCC(=C)C)CCOC=O
| 0 |
Roxatidine acetate
|
COC1=CC=C(C=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)OC
| 0 |
4-Carboxyphenylglycine
|
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3C2=O
| 0 |
2-Naphthyl butyrate
|
CCN(CC)CCC1=NC(=NO1)C2=CC=CC=C2
| 0 |
5-Chloro-3-phenyl-2,1-benzisoxazole
|
C1CC2=NC3=CC=CC=C3C(=O)N2C1
| 0 |
Methyl Stearate
|
C1=CC(=CC=C1CC(C(=O)O)N)N
| 0 |
2,3-Dihydroxypropyl hexadecanoate
|
C1=CC=C(C(=C1)C2=NN=CO2)O
| 0 |
2-Hydroxy-2-(3-methoxyphenyl)acetic acid
|
CNC(=O)NC1=CC=CC=C1
| 0 |
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