title
stringlengths
4
320
canonical_smiles
stringlengths
1
253
Pecazine
CN1CCCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42
Acepromazine
CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C
2-{[(2-butoxyquinolin-4-yl)carbonyl]amino}-N,N-diethylethanaminium chloride
CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCC[NH+](CC)CC.[Cl-]
Methoxamine Hydrochloride
CC(C(C1=C(C=CC(=C1)OC)OC)O)N.Cl
Methoxamine
CC(C(C1=C(C=CC(=C1)OC)OC)O)N
N-Methyltryptamine
CNCCC1=CNC2=CC=CC=C21
Dimethyltryptamine
CN(C)CCC1=CNC2=CC=CC=C21
N,N-Diethyltryptamine
CCN(CC)CCC1=CNC2=CC=CC=C21
Niridazole
C1CN(C(=O)N1)C2=NC=C(S2)[N+](=O)[O-]
4-Deoxypyridoxine
CC1=C(C(=NC=C1CO)C)O
3-Hydroxyindolin-2-one
C1=CC=C2C(=C1)C(C(=O)N2)O
Methylene Blue
CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]
Bretylium Tosylate
CC[N+](C)(C)CC1=CC=CC=C1Br.CC1=CC=C(C=C1)S(=O)(=O)[O-]
p-Toluenesulfonic acid
CC1=CC=C(C=C1)S(=O)(=O)O
Zoxazolamine
C1=CC2=C(C=C1Cl)N=C(O2)N
4-Nitrobenzoic acid
C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
Ethyl methanesulfonate
CCOS(=O)(=O)C
Methacholine Chloride
CC(C[N+](C)(C)C)OC(=O)C.[Cl-]
Aniline
C1=CC=C(C=C1)N
Calcium Acetate
CC(=O)[O-].CC(=O)[O-].[Ca+2]
2-Aminoisobutyric acid
CC(C)(C(=O)O)N
N-Nitrosodimethylamine
CN(C)N=O
Sodium Oxalate
C(=O)(C(=O)[O-])[O-].[Na+].[Na+]
Diphemanil Methylsulfate
C[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C.COS(=O)(=O)[O-]
Diphemanil
C[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C
Carbaryl
CNC(=O)OC1=CC=CC2=CC=CC=C21
Thonzylamine hydrochloride
CN(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2.Cl
1-Phenylurea
C1=CC=C(C=C1)NC(=O)N
Mebutamate
CCC(C)C(C)(COC(=O)N)COC(=O)N
Diethyl sulfate
CCOS(=O)(=O)OCC
Pyridoxal hydrochloride
CC1=NC=C(C(=C1O)C=O)CO.Cl
Mebanazine
CC(C1=CC=CC=C1)NN
N-Acetyl-DL-methionine
CC(=O)NC(CCSC)C(=O)O
Hexanal
CCCCCC=O
2,3-Dinitrophenol
C1=CC(=C(C(=C1)O)[N+](=O)[O-])[N+](=O)[O-]
Uracil Mustard
C1=C(C(=O)NC(=O)N1)N(CCCl)CCCl
1-Naphthaldehyde
C1=CC=C2C(=C1)C=CC=C2C=O
Psoralen
C1=CC(=O)OC2=CC3=C(C=CO3)C=C21
2-Naphthaldehyde
C1=CC=C2C=C(C=CC2=C1)C=O
Thiamine Hydrochloride
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]
DL-Ethionine
CCSCCC(C(=O)O)N
Egtazic acid
C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
Choline Chloride
C[N+](C)(C)CCO.[Cl-]
3,5-Dimethylpyrazole
CC1=CC(=NN1)C
Barbituric acid
C1C(=O)NC(=O)NC1=O
Chloroform
C(Cl)(Cl)Cl
Dimethyl sulfone
CS(=O)(=O)C
Hexachloroethane
C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl
Ethamoxytriphetol
CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)OC)(C3=CC=CC=C3)O
Sodium Citrate
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Na+].[Na+]
Bromoacetate
C(C(=O)[O-])Br
N,N-Dimethylformamide
CN(C)C=O
Triaziquone
C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)N4CC4
Benziodarone
CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)O)I
Chlorisondamine
C[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)CC[N+](C)(C)C
5,5'-Dithiobis(2-nitrobenzoic acid)
C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-]
Mephenoxalone
COC1=CC=CC=C1OCC2CNC(=O)O2
Ticlatone
C1=CC2=C(C=C1Cl)SNC2=O
2-Bromoacetophenone
C1=CC=C(C=C1)C(=O)CBr
Tetrahydrofurfuryl nicotinate
C1CC(OC1)COC(=O)C2=CN=CC=C2
1-Fluoro-2,4-dinitrobenzene
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
Mercaptosuccinic acid
C(C(C(=O)O)S)C(=O)O
P-Toluenesulfonamide
CC1=CC=C(C=C1)S(=O)(=O)N
Paroxypropione
CCC(=O)C1=CC=C(C=C1)O
1-Pentanol
CCCCCO
Cobalt(II) acetate
CC(=O)[O-].CC(=O)[O-].[Co+2]
1,1,1-Trichloroethane
CC(Cl)(Cl)Cl
Bromosulfalein
C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]
Isopropamide Iodide
CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C.[I-]
Methaqualone
CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C
Alizarin
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O
p,p'-DDD
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl
Trypan blue
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+]
Trypan Blue free acid
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O
Chlorquinaldol
CC1=NC2=C(C=C1)C(=CC(=C2O)Cl)Cl
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
Quinethazone
CCC1NC2=CC(=C(C=C2C(=O)N1)S(=O)(=O)N)Cl
Nifenalol
CC(C)NCC(C1=CC=C(C=C1)[N+](=O)[O-])O
4-Chlorobenzoic acid
C1=CC(=CC=C1C(=O)O)Cl
N,N'-Diphenyl-p-phenylenediamine
C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3
4-(4-Nitrophenylazo)resorcinol
C1=CC(=CC=C1N=NC2=C(C=C(C=C2)O)O)[N+](=O)[O-]
2,3-Dimercapto-1-propanesulfonic acid
C(C(CS(=O)(=O)O)S)S
Bromomethane
CBr
Ethane
CC
Ethylene
C=C
Acetylene
C#C
Chloromethane
CCl
Iodomethane
CI
Methylamine
CN
Borane
B
Bromoethane
CCBr
Bromochloromethane
C(Cl)Br
Propane
CCC
Propyne
CC#C
Myclobutanil
CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl
Chloroethane
CCCl
Vinyl Chloride
C=CCl
Vinyl fluoride
C=CF
Iodoethane
CCI
Ethylamine
CCN