title
stringlengths
4
320
canonical_smiles
stringlengths
1
253
Atenolol
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
2-Amino-3-(3-hydroxy-5-tert-butylisoxazol-4-yl)propionic acid
CC(C)(C)C1=C(C(=O)NO1)CC(C(=O)O)N
Atrazine
CCNC1=NC(=NC(=N1)Cl)NC(C)C
Aurintricarboxylic acid
C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O
Abamectin metabolite
CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
Azasetron
CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4
Azathioprine
CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]
Azelaic Acid
C(CCCC(=O)O)CCCC(=O)O
Azelastine
CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl
Azinphos-methyl
COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1
Azobenzene
C1=CC=C(C=C1)N=NC2=CC=CC=C2
Azosemide
C1=CSC(=C1)CNC2=CC(=C(C=C2C3=NNN=N3)S(=O)(=O)N)Cl
Gualenic acid
CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)O
Baclofen
C1=CC(=CC=C1C(CC(=O)O)CN)Cl
Bisphenol A diglycidyl ether
CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4
Bapta-AM
CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
Barbital
CCC1(C(=O)NC(=O)NC1=O)CC
Methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC
Befunolol
CC(C)NCC(COC1=CC=CC2=C1OC(=C2)C(=O)C)O
Bemegride
CCC1(CC(=O)NC(=O)C1)C
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CCOC(=O)C(CCC1=CC=CC=C1)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)O
Bencyclane
CN(C)CCCOC1(CCCCCC1)CC2=CC=CC=C2
Bendazac
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O
Bendiocarb
CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C
Bendroflumethiazide
C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2
Benexate
C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3
Benfluorex
CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2
Benfluralin
CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Benproperine
CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3
Benserazide
C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O
Bentazone
CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O
Benzyl-dimethyl-tridecylazanium
CCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
Benzamide
C1=CC=C(C=C1)C(=O)N
Benzamidine
C1=CC=C(C=C1)C(=N)N
Benzbromarone
CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br
Mellitic acid
C1(=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
Benzethonium
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2
Benzo[a]pyrene
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
Benzocaine
CCOC(=O)C1=CC=C(C=C1)N
Benzquinamide
CCN(CC)C(=O)C1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C)OC)OC
Benzthiazide
C1=CC=C(C=C1)CSCC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N
3-(Diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane
CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4
Benzyl Benzoate
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
Benzyl Isothiocyanate
C1=CC=C(C=C1)CN=C=S
Benzyl butyl phthalate
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
Benzylhydrochlorothiazide
C1=CC=C(C=C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl
Bepridil
CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3
Berberine
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
Diminazene
C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N
Bergapten
COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O
Dimboa
COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O
2-Amino-3-(carboxyformamido)propanoic acid
C(C(C(=O)O)N)NC(=O)C(=O)O
beta-Naphthoflavone
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC4=CC=CC=C43
(-)-beta-Peltatin-5-o-beta-D-glucopyranoside
COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O)COC3=O
Propiolactone
C1COC1=O
Betahistine
CNCCC1=CC=CC=N1
Bethanidine
CNC(=NC)NCC1=CC=CC=C1
Betaxolol
CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O
Bethanechol
CC(C[N+](C)(C)C)OC(=O)N
Bevantolol
CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O
2,5-Di-tert-butylhydroquinone
CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O
Bicalutamide
CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
Bifemelane
CNCCCCOC1=CC=CC=C1CC2=CC=CC=C2
Bifonazole
C1=CC=C(C=C1)C2=CC=C(C=C2)C(C3=CC=CC=C3)N4C=CN=C4
Biperiden
C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O
Bisacodyl
CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3
Pibenzimol
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O
3-[1-(3-Aminopropyl)-1H-indol-3-YL]-4-(1H-indol-3-YL)-1H-pyrrole-2,5-dione
C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCN
Bisindolylmaleimide IV
C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54
Bisindolylmaleimide v
CN1C(=O)C(=C(C1=O)C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54
Bisoprolol
CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O
Bithionol
C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl
2-(1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)-1-morpholinoethanone
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N4CCOCC4
8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione
COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)CC4(CCCC4)CC3=O
Bohemine
CC(C)N1C=NC2=C(N=C(N=C21)NCCCO)NCC3=CC=CC=C3
Bretylium
CC[N+](C)(C)CC1=CC=CC=C1Br
Brimonidine
C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br
3-(1-methylpiperidin-4-yl)-1H-indol-5-ol
CN1CCC(CC1)C2=CNC3=C2C=C(C=C3)O
Bromazepam
C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3
Bromhexine
CN(CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2
(8S)-2-Bromo alpha-ergocryptine
CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O
Bromazine
CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br
Bromopride
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Br
Bromisoval
CC(C)C(C(=O)NC(=O)N)Br
Bromperidol
C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F
Seratrodast
CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C
Bronopol
C(C(CO)([N+](=O)[O-])Br)O
Brotizolam
CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4Cl
Broxyquinoline
C1=CC2=C(C(=C(C=C2Br)Br)O)N=C1
2-(4,5-dihydro-1H-imidazol-2-yl)quinoline
C1CN=C(N1)C2=NC3=CC=CC=C3C=C2
Cyclic dibutyryl AMP
CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C4C(O3)COP(=O)(O4)O)OC(=O)CCC
Bucolome
CCCCC1C(=O)NC(=O)N(C1=O)C2CCCCC2
6b-Glycoloyl-5-hydroxy-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C
5-(3,14-Dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one
CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O
Bufetolol
CC(C)(C)NCC(COC1=CC=CC=C1OCC2CCCO2)O
Bufexamac
CCCCOC1=CC=C(C=C1)CC(=O)NO
Buflomedil
COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC
Buformin
CCCCN=C(N)N=C(N)N