title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
2,2'-Azobis(2-methylpropionamidine) dihydrochloride
|
CC(C)(C(=N)N)N=NC(C)(C)C(=N)N.Cl.Cl
| 1 |
Phentermine
|
CC(C)(CC1=CC=CC=C1)N
| 1 |
7-Methylpyrido(3,4-c)psoralen
|
CC1=C2C(=CC3=C1OC(=O)C4=C3C=CN=C4)C=CO2
| 1 |
4-(Dimethylamino)benzaldehyde
|
CN(C)C1=CC=C(C=C1)C=O
| 1 |
Pyrimido[1,2-a]purin-10(1H)-one
|
C1=CN2C(=O)C3=C(N=CN3)N=C2N=C1
| 1 |
1H-indol-3-yl-(4-methoxyphenyl)methanone
|
COC1=CC=C(C=C1)C(=O)C2=CNC3=CC=CC=C32
| 1 |
4-Hydroxy-3-methoxybenzenesulfonic acid
|
COC1=C(C=CC(=C1)S(=O)(=O)O)O
| 1 |
3-(1-Piperidinyl)-1-(4-propan-2-yloxyphenyl)-1-propanone
|
CC(C)OC1=CC=C(C=C1)C(=O)CCN2CCCCC2
| 1 |
Hexadecyltrimethylammonium chloride
|
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
| 1 |
beta-(2-Methoxyphenoxy)lactic acid
|
COC1=CC=CC=C1OCC(C(=O)O)O
| 1 |
p-Mentha-8-thiol-3-one
|
CC1CCC(C(=O)C1)C(C)(C)S
| 1 |
1-Ethyl-2,4-dimethylbenzene
|
CCC1=C(C=C(C=C1)C)C
| 1 |
Egomaketone
|
CC(=CCC(=O)C1=COC=C1)C
| 1 |
1-(Tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol
|
CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O
| 1 |
gamma-Aminobutyryl-L-histidine
|
C1=C(NC=N1)CC(C(=O)O)NC(=O)CCCN
| 1 |
1,3,9-Trimethyluric acid
|
CN1C2=C(C(=O)N(C(=O)N2C)C)NC1=O
| 1 |
2-Hydroxy-1-(4-hydroxyphenyl)ethanone
|
C1=CC(=CC=C1C(=O)CO)O
| 1 |
Alverine
|
CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2
| 1 |
Benzothiazole
|
C1=CC=C2C(=C1)N=CS2
| 1 |
2-Hydroxylaminobenzoic acid
|
C1=CC=C(C(=C1)C(=O)O)NO
| 1 |
3,4,5-Trimethylphenyl methylcarbamate
|
CC1=CC(=CC(=C1C)C)OC(=O)NC
| 1 |
Khellin
|
CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC
| 1 |
N,N-Dimethylaniline N-oxide
|
C[N+](C)(C1=CC=CC=C1)[O-]
| 1 |
Dihydrocaffeic acid
|
C1=CC(=C(C=C1CCC(=O)O)O)O
| 1 |
10-Methoxy-9-methyl-8-(3-methylbut-2-enoxy)-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one
|
CC1=C(C=C2C(=C1OC)COCCNC2=O)OCC=C(C)C
| 1 |
Linalyl phenylacetate
|
CC(=CCCC(C)(C=C)OC(=O)CC1=CC=CC=C1)C
| 1 |
Ethylene glycol monostearate
|
CCCCCCCCCCCCCCCCCC(=O)OCCO
| 1 |
Ethyl 2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate
|
CCOC(=O)C=C1N(C(=O)C(S1)N2CCCCC2)C
| 1 |
Mersalyl acid
|
COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O
| 1 |
2-(2,2,3-Trimethylcyclopent-3-en-1-yl)acetaldehyde
|
CC1=CCC(C1(C)C)CC=O
| 1 |
Xanthotoxol
|
C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O
| 1 |
Dilauryl thiodipropionate
|
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC
| 1 |
Dihydrosafrole
|
CCCC1=CC2=C(C=C1)OCO2
| 1 |
Benzenepentol
|
C1=C(C(=C(C(=C1O)O)O)O)O
| 1 |
1,3-Butyleneglycol dimethacrylate
|
CC(CCOC(=O)C(=C)C)OC(=O)C(=C)C
| 1 |
alpha-Phenylpiperidine-2-acetamide
|
C1CCNC(C1)C(C2=CC=CC=C2)C(=O)N
| 1 |
7-Methyl-1,2-dihydronaphthalene-1,2-diol
|
CC1=CC2=C(C=CC(C2O)O)C=C1
| 1 |
Tritriacontanoic acid
|
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
| 1 |
4-[3-(4-tert-Butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
|
CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
| 1 |
Dimethyl camphorate
|
CC1(C(CCC1(C)C(=O)OC)C(=O)OC)C
| 1 |
17-Ethynylestra-1(10),2,4-triene-3,17-diol
|
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
| 1 |
5-Nitro-o-toluenesulfonic acid
|
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O
| 1 |
Phosphocholine
|
C[N+](C)(C)CCOP(=O)(O)O
| 1 |
5-Hydroxyanthranilic acid
|
C1=CC(=C(C=C1O)C(=O)O)N
| 1 |
Fenclofenac
|
C1=CC=C(C(=C1)CC(=O)O)OC2=C(C=C(C=C2)Cl)Cl
| 1 |
4-amino-1-[2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidin-2(1H)-one
|
C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O
| 1 |
4-Methoxy-1-methylquinolin-2-one
|
CN1C2=CC=CC=C2C(=CC1=O)OC
| 1 |
6-(6-Aminohexanamido)hexanoic acid
|
C(CCC(=O)NCCCCCC(=O)O)CCN
| 1 |
Bromofos
|
COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl
| 1 |
Para-mercury-benzenesulfonic acid
|
C1=CC(=CC=C1S(=O)(=O)O)[Hg]
| 1 |
2-(N-Propyl-N-phenethylamino)-5-hydroxytetralin
|
CCCN(CCC1=CC=CC=C1)C2CCC3=C(C2)C=CC=C3O
| 1 |
6-Acetamido-2-aminohexanoic acid
|
CC(=O)NCCCCC(C(=O)O)N
| 1 |
2-Heptylnonanoic acid
|
CCCCCCCC(CCCCCCC)C(=O)O
| 1 |
Clazolimine
|
CN1C(=O)CN(C1=N)C2=CC=C(C=C2)Cl
| 1 |
Bendazac
|
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O
| 1 |
5-Acetylamino-6-amino-3-methyluracil
|
CC(=O)NC1=C(NC(=O)N(C1=O)C)N
| 1 |
2-(Hydroxymethyl)anthraquinone
|
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO
| 1 |
Tiadenol
|
C(CCCCCSCCO)CCCCSCCO
| 1 |
2-Acetyl-3-ethylpyrazine
|
CCC1=NC=CN=C1C(=O)C
| 1 |
2',6'-Dihydroxyacetophenone
|
CC(=O)C1=C(C=CC=C1O)O
| 1 |
Fenothiocarb sulfoxide
|
CN(C)C(=O)S(=O)CCCCOC1=CC=CC=C1
| 1 |
3-Hydroxy-2-phenylchromenylium
|
C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2O
| 1 |
2-Pentanone, 3,3,4,4-tetramethyl-
|
CC(=O)C(C)(C)C(C)(C)C
| 1 |
2-Hydroxy-6-tridecylbenzoic acid
|
CCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
| 1 |
1,2-Didecanoylglycerol
|
CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC
| 1 |
Stearic Acid
|
CCCCCCCCCCCCCCCCCC(=O)O
| 1 |
1,2,3,4-Tetramethylbenzene
|
CC1=C(C(=C(C=C1)C)C)C
| 1 |
Pyrene-4,5-oxide
|
C1=CC2=C3C(=C1)C4C(O4)C5=CC=CC(=C53)C=C2
| 1 |
Dimethyl 3-oxopentanedioate
|
COC(=O)CC(=O)CC(=O)OC
| 1 |
2-Aminoanthracene
|
C1=CC=C2C=C3C=C(C=CC3=CC2=C1)N
| 1 |
Sannamycin B
|
CNCC1CCC(C(O1)OC2C(CC(C(C2O)NC)OC)N)N
| 1 |
5-(Hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol
|
CC1=NC=C(C(=C1O)COC)CO
| 1 |
N-(3,4-dichlorophenyl)malonamic acid
|
C1=CC(=C(C=C1NC(=O)CC(=O)O)Cl)Cl
| 1 |
Amezinium
|
COC1=[N+](N=CC(=C1)N)C2=CC=CC=C2
| 1 |
Betahistine mesilate
|
CNCCC1=CC=CC=N1.CS(=O)(=O)O.CS(=O)(=O)O
| 1 |
4-Nitrotoluene
|
CC1=CC=C(C=C1)[N+](=O)[O-]
| 1 |
2,5-Di-tert-butylhydroquinone
|
CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O
| 1 |
4-Aminosalicylic acid
|
C1=CC(=C(C=C1N)O)C(=O)O
| 1 |
2-(2,6-Diaminohexanoylamino)-3-methylbutanoic acid
|
CC(C)C(C(=O)O)NC(=O)C(CCCCN)N
| 1 |
3'-Methyl-4-dimethylaminoazobenzene
|
CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C
| 1 |
4',6-Dihydroxyflavone
|
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)O)O
| 1 |
Ethyl benzoylacetate
|
CCOC(=O)CC(=O)C1=CC=CC=C1
| 1 |
1,3-Dimethyluric acid
|
CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
| 1 |
3-Dodecyloxypropane-1,2-diol
|
CCCCCCCCCCCCOCC(CO)O
| 1 |
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide
|
C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N
| 1 |
1-(3,4-Dihydroxyphenyl)-2-(1-imidazolyl)ethanone
|
C1=CC(=C(C=C1C(=O)CN2C=CN=C2)O)O
| 1 |
2-Pentadecanone
|
CCCCCCCCCCCCCC(=O)C
| 1 |
1-(2-Hydroxy-6-methoxyphenyl)ethanone
|
CC(=O)C1=C(C=CC=C1OC)O
| 1 |
3-Hydroxyadipic acid
|
C(CC(=O)O)C(CC(=O)O)O
| 1 |
Captafol
|
C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl
| 1 |
1,2-Epoxy-3-(p-nitrophenoxy)propane
|
C1C(O1)COC2=CC=C(C=C2)[N+](=O)[O-]
| 1 |
Ethyl benzoylformate
|
CCOC(=O)C(=O)C1=CC=CC=C1
| 1 |
Amitriptyline
|
CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
| 1 |
5-Propyl-2-pyridinecarboxylic acid
|
CCCC1=CN=C(C=C1)C(=O)O
| 1 |
Ovrette
|
CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34
| 1 |
Phanquinone
|
C1=CC2=C(C(=O)C(=O)C3=C2C=CC=N3)N=C1
| 1 |
2-(1-methyl-1H-indol-3-yl)ethanamine
|
CN1C=C(C2=CC=CC=C21)CCN
| 1 |
tert-butyl N-[3-(dimethylcarbamoylamino)phenyl]carbamate
|
CC(C)(C)OC(=O)NC1=CC=CC(=C1)NC(=O)N(C)C
| 1 |
O-Desmethylangolensin
|
CC(C1=CC=C(C=C1)O)C(=O)C2=C(C=C(C=C2)O)O
| 1 |
2-Nonadecanol
|
CCCCCCCCCCCCCCCCCC(C)O
| 1 |
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