title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
Biperiden
|
C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O
| 1 |
Ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate
|
CCOC(=O)CC1=C(C(=CC(=C1)O)O)C(=O)C
| 1 |
Metabisulfite
|
[O-]S(=O)S(=O)(=O)[O-]
| 1 |
3-(1-methylpiperidin-4-yl)-1H-indol-5-ol
|
CN1CCC(CC1)C2=CNC3=C2C=C(C=C3)O
| 1 |
2,3-Methylenesuccinic acid
|
C=C(C(=C)C(=O)O)C(=O)O
| 1 |
2-Propylmalic acid
|
CCCC(CC(=O)O)(C(=O)O)O
| 1 |
2,3,4,4a,5,6,7,8-Octahydro-4,4a-dimethyl-6-(1-methylvinyl)-2-naphthol
|
CC1CC(C=C2C1(CC(CC2)C(=C)C)C)O
| 1 |
5-Nitro-2-furaldehyde
|
C1=C(OC(=C1)[N+](=O)[O-])C=O
| 1 |
Medronic Acid
|
C(P(=O)(O)O)P(=O)(O)O
| 1 |
Pyridine, 3-(2-piperidinyl)-
|
C1CCNC(C1)C2=CN=CC=C2
| 1 |
1-Hydroxy-2-methylanthraquinone
|
CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
| 1 |
2-Deoxy-2-fluorohexopyranose
|
C(C1C(C(C(C(O1)O)F)O)O)O
| 1 |
2H-1-Benzopyran-2-one, 7-(dimethylamino)-4-(trifluoromethyl)-
|
CN(C)C1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F
| 1 |
Sulfaethoxypyridazine
|
CCOC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N
| 1 |
Ormetoprim
|
CC1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC
| 1 |
2-Hydroxy-2-phenylacetic acid (1,2,6,6-tetramethyl-3-piperidinyl) ester
|
CC1C(CCC(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)O
| 1 |
3,6-Bis(5-chloro-2-piperidyl)-2,5-piperazinedione
|
C1CC(NCC1Cl)C2C(=O)NC(C(=O)N2)C3CCC(CN3)Cl
| 1 |
Siguazodan
|
CC1CC(=O)NN=C1C2=CC=C(C=C2)NC(=NC)NC#N
| 1 |
Haloprogin
|
C1=C(C(=CC(=C1Cl)Cl)Cl)OCC#CI
| 1 |
Petcm
|
C1=CN=CC=C1CC(C(Cl)(Cl)Cl)O
| 1 |
3-Hydroxycarbofuran
|
CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C
| 1 |
Disodium sulfide nonahydrate
|
O.O.O.O.O.O.O.O.O.[Na+].[Na+].[S-2]
| 1 |
4-Fluoro-3-phenoxybenzoic acid
|
C1=CC=C(C=C1)OC2=C(C=CC(=C2)C(=O)O)F
| 1 |
Vanilpyruvic acid
|
COC1=C(C=CC(=C1)CC(=O)C(=O)O)O
| 1 |
Flindersine
|
CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C
| 1 |
Thallium sulfate
|
[O-]S(=O)(=O)[O-].[Tl+].[Tl+]
| 1 |
1,4-Benzenediol, 2-(3-methyl-3-buten-1-ynyl)-
|
CC(=C)C#CC1=C(C=CC(=C1)O)O
| 1 |
4-(4-Methoxyphenyl)-2-butanone
|
CC(=O)CCC1=CC=C(C=C1)OC
| 1 |
Hexamethylene bisacetamide
|
CC(=O)NCCCCCCNC(=O)C
| 1 |
Acetaminophen
|
CC(=O)NC1=CC=C(C=C1)O
| 1 |
Chlorphenoxamine
|
CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN(C)C
| 1 |
Parasiticol
|
COC1=C2C(=CC(=O)OC2=C3C4C=COC4OC3=C1)CCO
| 1 |
2,6-Dichloro-1,4-phenylenediamine
|
C1=C(C=C(C(=C1Cl)N)Cl)N
| 1 |
2-(6-methyl-1H-indol-3-yl)ethanamine
|
CC1=CC2=C(C=C1)C(=CN2)CCN
| 1 |
[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
|
C1=CC=C(C=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)O
| 1 |
3-Amino-4-[(1-benzyl-2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
|
COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
| 1 |
1,6-Naphthyridine
|
C1=CC2=C(C=CN=C2)N=C1
| 1 |
Methdilazine Hydrochloride
|
CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42.Cl
| 1 |
Ethyl 4-oxocyclohexanecarboxylate
|
CCOC(=O)C1CCC(=O)CC1
| 1 |
Styrene acrylonitrile
|
C=CC#N.C=CC1=CC=CC=C1
| 1 |
3-Acetyl-2,7-naphthyridine
|
CC(=O)C1=NC=C2C=NC=CC2=C1
| 1 |
O-4-Methylthymine
|
CC1=C(NC(=O)N=C1)OC
| 1 |
Perillyl alcohol
|
CC(=C)C1CCC(=CC1)CO
| 1 |
Bauerine C
|
CN1C2=C(C=CC(=C2Cl)Cl)C3=C1C(=O)NC=C3
| 1 |
Acetovanillone
|
CC(=O)C1=CC(=C(C=C1)O)OC
| 1 |
2-Phenylethynesulfonamide
|
C1=CC=C(C=C1)C#CS(=O)(=O)N
| 1 |
Heptanophenone
|
CCCCCCC(=O)C1=CC=CC=C1
| 1 |
Diisopropylphosphate
|
CC(C)OP(=O)(O)OC(C)C
| 1 |
Tuberculostearic acid
|
CCCCCCCCC(C)CCCCCCCCC(=O)O
| 1 |
N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate
|
CC(=O)C(=O)NC1=C(C=C(C=C1O)OC)C(=O)O
| 1 |
Capobenic acid
|
COC1=CC(=CC(=C1OC)OC)C(=O)NCCCCCC(=O)O
| 1 |
1-Benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
|
CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3
| 1 |
Nitrapyrin
|
C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl
| 1 |
1-(4-Amino-5-chloro-2-methoxyphenyl)-3-(1-butyl-4-piperidinyl)-1-propanone
|
CCCCN1CCC(CC1)CCC(=O)C2=CC(=C(C=C2OC)N)Cl
| 1 |
3-(prop-2-enylthio)-5-thiophen-2-yl-1H-1,2,4-triazole
|
C=CCSC1=NNC(=N1)C2=CC=CS2
| 1 |
Doxylamine
|
CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C
| 1 |
Sulfanilamide
|
C1=CC(=CC=C1N)S(=O)(=O)N
| 1 |
Alminoprofen
|
CC(C1=CC=C(C=C1)NCC(=C)C)C(=O)O
| 1 |
2,4,5-Trichlorocyclohexa-2,5-dien-1-ol
|
C1=C(C(C=C(C1O)Cl)Cl)Cl
| 1 |
Norfenefrine
|
C1=CC(=CC(=C1)O)C(CN)O
| 1 |
4-Hydroxy-3-methylbenzoic acid
|
CC1=C(C=CC(=C1)C(=O)O)O
| 1 |
5-aminoisoquinolin-1(2H)-one
|
C1=CC2=C(C=CNC2=O)C(=C1)N
| 1 |
Thioxanthene
|
C1C2=CC=CC=C2SC3=CC=CC=C31
| 1 |
Difurfuryl disulfide
|
C1=COC(=C1)CSSCC2=CC=CO2
| 1 |
4,5-Diamino-5-oxopentanoic acid
|
C(CC(=O)O)C(C(=O)N)N
| 1 |
Ethyl 3,4,5-Trimethoxybenzoate
|
CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
| 1 |
1-Methyl-DL-tryptophan
|
CN1C=C(C2=CC=CC=C21)CC(C(=O)O)N
| 1 |
Barbituric acid, 5-ethyl-5-(2-hydroxyethyl)-
|
CCC1(C(=O)NC(=O)NC1=O)CCO
| 1 |
6-o-Phosphonohexopyranose
|
C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
| 1 |
N-Isopropylterephthalamic acid
|
CC(C)NC(=O)C1=CC=C(C=C1)C(=O)O
| 1 |
2,2',5,5'-Tetrachlorobenzidine
|
C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl
| 1 |
4-Chloroindole-3-acetic acid
|
C1=CC2=C(C(=C1)Cl)C(=CN2)CC(=O)O
| 1 |
Diisopentyl thiomalate
|
CC(C)CCOC(=O)CC(C(=O)OCCC(C)C)S
| 1 |
Benzo[c]phenanthren-2-ol
|
C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C=CC(=C4)O
| 1 |
Dodecaethylene glycol
|
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O
| 1 |
4-Nitrobenzoic acid
|
C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
| 1 |
2'-Chloro-biphenyl-2,3-diol
|
C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)Cl
| 1 |
S-Seven
|
CCOP(=S)(C1=CC=CC=C1)OC2=C(C=C(C=C2)Cl)Cl
| 1 |
Diisobutyl phthalate
|
CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C
| 1 |
Orthosilicate
|
[O-][Si]([O-])([O-])[O-]
| 1 |
3,7-Dimethyluric acid
|
CN1C2=C(NC1=O)N(C(=O)NC2=O)C
| 1 |
Benazolin
|
C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)O
| 1 |
(3-Carboxy-2-pentadecanoyloxypropyl)-trimethylazanium
|
CCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
| 1 |
Vanillic acid 4-sulfate
|
COC1=C(C=CC(=C1)C(=O)O)OS(=O)(=O)O
| 1 |
Isoscopoletin
|
COC1=C(C=C2C=CC(=O)OC2=C1)O
| 1 |
Dalbergin
|
COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O
| 1 |
1-Methoxyphenanthrene
|
COC1=CC=CC2=C1C=CC3=CC=CC=C32
| 1 |
3,5-Dihydroxy-4-methoxybenzoic acid
|
COC1=C(C=C(C=C1O)C(=O)O)O
| 1 |
Oxeladin
|
CCC(CC)(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC
| 1 |
Methyprylon
|
CCC1(C(=O)C(CNC1=O)C)CC
| 1 |
Dimethylbenzylcarbinyl acetate
|
CC(=O)OC(C)(C)CC1=CC=CC=C1
| 1 |
Etilefrine pivalate
|
CCNCC(C1=CC(=CC=C1)OC(=O)C(C)(C)C)O
| 1 |
Dolichotheline
|
CC(C)CC(=O)NCCC1=CN=CN1
| 1 |
Ethinamate
|
C#CC1(CCCCC1)OC(=O)N
| 1 |
Cloethocarb
|
CNC(=O)OC1=CC=CC=C1OC(CCl)OC
| 1 |
4-Methyl-3-hydroxyanthranilic acid
|
CC1=C(C(=C(C=C1)C(=O)O)N)O
| 1 |
Nortriptyline
|
CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
| 1 |
2,3':2',3''-Terthiophene
|
C1=CSC(=C1)C2=C(SC=C2)C3=CSC=C3
| 1 |
Carsalam
|
C1=CC=C2C(=C1)C(=O)NC(=O)O2
| 1 |
2-(Formylamino)benzoic acid
|
C1=CC=C(C(=C1)C(=O)O)NC=O
| 1 |
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