title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
Homocitric acid
|
COC1=CC2=C(C=C1)C=C(CC2)C3=CC=C(C=C3)O
| 0 |
Benzoctamine
|
CCCCCCCCCCCCC(C(=O)O)N
| 0 |
Calarene
|
C1OC2=C(O1)C=C(C=C2)CC(CO)O
| 0 |
Azapetine
|
C1=CSC(=C1)C(=O)NC2=NC=C(S2)[N+](=O)[O-]
| 0 |
Isomazole
|
C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)Cl
| 0 |
Disoxaril
|
CCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2
| 0 |
Gentisyl alcohol
|
CC(C)CCOC(=O)C1=CC=C(C=C1)OC
| 0 |
Dyclonine
|
C1=CC=C(C(=C1)O)S(=O)(=O)O
| 0 |
Kenpaullone
|
CC(=O)OCCC(C(=O)O)N
| 0 |
p-Mentha-1(7),8(10)-dien-9-ol
|
C(C(=O)O)OP(=O)(O)O
| 0 |
Ractopamine
|
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
| 0 |
Acetylglutamine
|
CCCN(CCC)C1CC2=CC=CC3=CC(=CC(=C23)C1)O
| 0 |
N-Isopropyl-N-phenyloxamic acid
|
C1=CC(=C(C(=C1)Cl)Cl)Cl
| 0 |
5-Henicosylbenzene-1,3-diol
|
C1=CC(=C(C(=C1)Cl)O)Cl
| 0 |
5-Pentacosylbenzene-1,3-diol
|
C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl
| 0 |
1,2-Anthracenediol
|
CC1=C(C(=C(C(=C1C)C)C)C)C
| 0 |
Fenobucarb
|
C1=CC2=C(N=C1)N=CC=C2
| 0 |
Methyl pentadecanoate
|
C1=CC2=C(C=CC=N2)N=C1
| 0 |
11-Heneicosanol
|
CCCCCCCCCCC(C)CCCCCCCC
| 0 |
2-Indanone oxime
|
CC(C)CCCCCCCCCOC(=O)C1=C(C=CC(=C1)O)N
| 0 |
3,5-Dibromo-4-hydroxybenzoic acid
|
CC(C)CCCCCCCCOC(=O)C1=C(C=CC(=C1)O)N
| 0 |
Carbarsone
|
CC1=CC(=CC(=C1N)C)O
| 0 |
4-Amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
|
C1=CC=C(C(=C1)C(=O)OCCO)O
| 0 |
Ritiometan
|
C1CCNC(C1)CCOC(=O)C2=CC=CC=C2N
| 0 |
3-Hydroxy-3-methyl-2-oxopentanoic acid
|
C1=CC(=CC=C1C(=O)N)N
| 0 |
4-Ethylphenyl 2-thienyl ketone
|
C1CCC2=C(C1)N=C3CCCCC3=N2
| 0 |
Rubiadin
|
CC1=NC2=C(C=CC=C2O)C=C1
| 0 |
3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid
|
C1=CC(=CC=C1C(=O)N)C(=O)N
| 0 |
Sodium Nitrate
|
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO
| 0 |
1-(10-Methyl-10H-phenothiazin-2-yl)ethan-1-one
|
C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl.Cl
| 0 |
Evadol hydrochloride
|
CC1=CC(=C(C(=C1)OC2=CC(=CC(=C2O)O)C)O)O
| 0 |
Beryllium sulfate tetrahydrate
|
C(CC(C(CC(=O)O)O)N)CC(C(=O)O)N
| 0 |
Phenylmagnesium bromide
|
CCOC(=O)C1=CC=C(C=C1)N
| 0 |
3-Methylbutyl heptanoate
|
CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4
| 0 |
Cyclohexane, hexadecyl-
|
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
| 0 |
N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine
|
CC1=C(N=CN1)CSCCNC(=NC)NC#N
| 0 |
5-Fluoromethylornithine
|
C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
| 0 |
3-Acetyl-5-hydroxy-4,5-dimethyl-1-octyl-2-pyrrolone
|
CC(=O)C1=C(SC(=C1)Cl)Cl
| 0 |
Arsthinol
|
CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2
| 0 |
4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidinone
|
CN1CC(C2=CC(=C(C=C2C1)O)O)O
| 0 |
Rolipram
|
CCOC1=CC=C(C=C1)C(C)(C)CO
| 0 |
Ropinirole
|
CN1CCN(CC1)C2=NC3=CC=CC=C3CC4=CC=CC=C42
| 0 |
(-)-Neplanocin A
|
CCCN(CCC)CCC1=CC(=C(C=C1)O)O
| 0 |
Anhydrolycorinone
|
C1=CC=[N+](C(=C1)SSC2=CC=CC=[N+]2[O-])[O-]
| 0 |
2,4,4,6-Tetramethyl-1,4-dihydropyridine-3,5-dicarbonitrile
|
CCN(CC)C(=S)SSC(=S)N(CC)CC
| 0 |
3-Acetoxyindole
|
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
| 0 |
2-Eicosanol
|
CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C
| 0 |
Xanthyletin
|
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C
| 0 |
2,6-Dimethoxy-4-methylphenol
|
C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32
| 0 |
3-{[(Pyridin-4-yl)methyl]carbamoyl}prop-2-enoic acid
|
C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]
| 0 |
Pifithrin-Beta
|
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
| 0 |
5-(4-Hydroxy-3-methoxyphenyl)pentanoic acid
|
CC(C)(C(Cl)(Cl)Cl)O
| 0 |
Allyl 10-undecenoate
|
B1(OCC(O1)COC2=CC=C(C=C2)C)C3=CC=CC=C3
| 0 |
Anserinone A
|
C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl
| 0 |
2-Hydroxy-2-(hydroxymethyl)cyclopent-4-ene-1,3-dione
|
CCC(=O)N(C1=CC=CC=C1)C2(CCNCC2)COC
| 0 |
3-(4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid
|
CC1CCC2=C1CC3(CCC2C)C(O3)(C)C
| 0 |
Decyl butyrate
|
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
| 0 |
Undecyl 2-methylpropanoate
|
CCC1(CCC(=O)NC1=O)C2=CC=CC=C2
| 0 |
Dihydrojasmone lactone
|
CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C
| 0 |
3-(2,5-Dimethoxyphenyl)propionic acid
|
COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O
| 0 |
Caramiphen
|
C1COC2=C(O1)C=CC(=C2)CN=C(N)N
| 0 |
Phencyclidine
|
CCCCCCCCCCCCCCCC(=O)OCCCC
| 0 |
Ethoheptazine
|
CCCCCCCCCCCCCCCCCC(=O)OCC
| 0 |
Butethal
|
CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
| 0 |
Butyl benzoate
|
CCC(=O)C1=CC2=C(C(=C1)OC)OCO2
| 0 |
Acephenanthrylene
|
CCCCCCCCCCCCCCCCCCCCCCCCCO
| 0 |
Imolamine
|
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
| 0 |
Iocetamic Acid
|
C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N
| 0 |
Dichlorophenarsine
|
CNC(=NC)NCC1=CC=CC=C1
| 0 |
4'-Hydroxyflavanone
|
COC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N
| 0 |
5,6,7,8-Tetrahydro-2-naphthol
|
C1CC2=CC=CC=C2C3=NN=C(C=C3C1)NCCN4CCOCC4
| 0 |
(1-Hydroxycyclohexyl)acetic acid
|
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
| 0 |
5-(4-Piperidyl)isoxazol-3-ol
|
C1C2=CC=CC=C2C3=C1C=C(C=C3)O
| 0 |
Buthionine sulfoximine
|
C1=CC(=CC=C1C=O)[N+](=O)[O-]
| 0 |
Bis(4-isocyanatocyclohexyl)methane
|
C1=CC(=O)OC1CC(=O)O
| 0 |
Tritiozine
|
CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC
| 0 |
Cloranolol
|
CCCCN(CCCC(=O)O)N=O
| 0 |
Leonurine
|
C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3
| 0 |
Grevillol
|
CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O
| 0 |
2-Aminoacetophenone
|
CC(=O)C(C1=CC=CC=C1)O
| 0 |
Benzoyl cyanide
|
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)O)O)O
| 0 |
5-Nitrouracil
|
CCOC(=O)NCC(C)(C)CNC(=O)OCC
| 0 |
5-Methoxyindole-2-carboxylic acid
|
C(CCC(=O)O)CC(CCS)S
| 0 |
2-Acetyl-6-methylpyridine
|
C(C(C(=O)O)N)C(=O)O
| 0 |
Herierin IV
|
CC(C)CCCCCCCCCCCCCCCO
| 0 |
Sodium Dithionite
|
C=C(C(=O)O)OP(=O)(O)O
| 0 |
5-(6-Amino-2-chloro-9-purinyl)-4-fluoro-2-(hydroxymethyl)-3-oxolanol
|
CC(C(C(=O)O)N)OP(=O)(O)O
| 0 |
Parbendazole
|
CC(=CC(=O)C=C(C)C)C
| 0 |
Chlorfenprop-methyl
|
CCN(CC)CC(=O)NC1=C(C=CC=C1C(=O)OC)C
| 0 |
1-Triacontanol
|
C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl
| 0 |
Ethyl phenyl sulfone
|
C1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)N)O
| 0 |
Benzoxazole
|
C1=CC=C(C=C1)[Sn+](C2=CC=CC=C2)C3=CC=CC=C3
| 0 |
Azulene
|
CC(=C)C1CCC2(C(C1)O2)C
| 0 |
Cetyl stearate
|
CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)C
| 0 |
Salicylamide
|
CC1(C2CCC(C2)C1=O)C
| 0 |
3,5a,9-Trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione
|
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)O
| 0 |
Orphenadrine
|
CCOP(=S)(OCC)SCSC(C)(C)C
| 0 |
Bamipine
|
C1=C(C(=O)C(=CC1=O)Cl)Cl
| 0 |
Dipiproverine
|
C1=C(C=NC=C1O)C(=O)O
| 0 |
3-Ethylacetophenone
|
CCCC(=O)C[N+](C)(C)C
| 0 |
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