title
stringlengths
4
320
canonical_smiles
stringlengths
1
253
Amphetamine
CC(CC1=CC=CC=C1)N
Racemethorphan
CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC
Eflornithine
C(CC(C(F)F)(C(=O)O)N)CN
Diacylglycerol kinase inhibitor i
CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=CC=C4)C5=CC=C(C=C5)F)CC3
Diazepam
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
Diazinon
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C
Diazoxide
CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl
Dibenzothiophene
C1=CC=C2C(=C1)C3=CC=CC=C3S2
Dibromomethane
C(Br)Br
Dibucaine
CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
Dibutyl Phthalate
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
Dicamba
COC1=C(C=CC(=C1C(=O)O)Cl)Cl
2,6-Dichlorobenzonitrile
C1=CC(=C(C(=C1)Cl)C#N)Cl
Solaraze
C1=CC=C(C(=C1)CC(=O)[O-])NC2=C(C=CC=C2Cl)Cl
Diclofenac
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl
p,p'-DDE
C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl
Clofenotane
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl
Dichlorophene
C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O
Dichlorphenamide
C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N
Dichlorvos
COP(=O)(OC)OC=C(Cl)Cl
Dicyclomine
CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2
5-(6-Aminopurin-9-yl)-2-methyl-3-oxolanol
CC1C(CC(O1)N2C=NC3=C(N=CN=C32)N)O
Didox
C1=CC(=C(C=C1C(=O)NO)O)O
Endrin
C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl
Diethyl pyrocarbonate
CCOC(=O)OC(=O)OCC
Diethylcarbamazine
CCN(CC)C(=O)N1CCN(CC1)C
Pentetic Acid
C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
Diphenidol
C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O
Diflunisal
C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O
19-Benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicos-12-ene-3,21-dione
CC1CCCC(CCC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O
Ergocristine, dihydro-
CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C
Dihydroegotamine
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C
3,3'-Diindolylmethane
C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43
Diisopropyl methylphosphonate
CC(C)OP(=O)(C)OC(C)C
Dilazep
COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC
Dilacor XR
CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
Dimaprit
CN(C)CCCSC(=N)N
Dimefline
CC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC)C3=CC=CC=C3
Dimercaprol
C(C(CS)S)O
Dimethadione
CC1(C(=O)NC(=O)O1)C
Dimethoate
CNC(=O)CSP(=S)(OC)OC
Dimethyl dicarbonate
COC(=O)OC(=O)OC
Dimetotiazine
CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)S(=O)(=O)N(C)C)N(C)C
Dimetridazole
CC1=NC=C(N1C)[N+](=O)[O-]
Dimorpholamine
CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N2CCOCC2
Dinitolmide
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N
Dioctylamine
CCCCCCCCNCCCCCCCC
2,3-Bis(palmitoyloxy)propyl dihydrogen phosphate
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
Diphenhydramine
CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2
Diphenyleneiodonium
C1=CC=C2C(=C1)C3=CC=CC=C3[I+]2
Benzophenone
C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
Diphenylpyraline
CN1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3
Dipivefrin
CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(CNC)O)OC(=O)C(C)(C)C
N,N-di-n-propyldopamine
CCCN(CCC)CCC1=CC(=C(C=C1)O)O
Dipyridamole
C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO
Dipyrithione
C1=CC=[N+](C(=C1)SSC2=CC=CC=[N+]2[O-])[O-]
Metamizole(1-)
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-]
Metamizole
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)O
Disopyramide
CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C
Distigmine
C[N+]1=CC=CC(=C1)OC(=O)N(C)CCCCCCN(C)C(=O)OC2=C[N+](=CC=C2)C
Disulfiram
CCN(CC)C(=S)SSC(=S)N(CC)CC
Disulfoton
CCOP(=S)(OCC)SCCSCC
Diuron
CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
Valproic Acid
CCCC(CCC)C(=O)O
2-Aminooctadecane-1,3-diol
CCCCCCCCCCCCCCCC(C(CO)N)O
1-Phenyl-2-decanoylamino-3-morpholino-1-propanol
CCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O
N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide
CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O
Thiorphan
C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O
6-Dimethylaminopurine
CN(C)C1=NC=NC2=C1NC=N2
3-(4-Dimethylamino-benzylidenyl)-2-indolinone
CN(C)C1=CC=C(C=C1)C=C2C3=CC=CC=C3NC2=O
2,3-Dimethoxy-1,4-naphthoquinone
COC1=C(C(=O)C2=CC=CC=C2C1=O)OC
2'-Epi Docetaxel
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
Anzemet
C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54
Domiphen
CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1
Domperidone
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O
Donepezil
COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC
Doxapram
CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4
Doxazosin
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC
1-(5-Deoxypentofuranosyl)-5-fluoropyrimidine-2,4(1h,3h)-dione
CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O
Doxylamine
CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C
Drofenine
CCN(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2
Droperidol
C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F
Dropropizine
C1CN(CCN1CC(CO)O)C2=CC=CC=C2
Thiophene, 5-bromo-2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)-
CS(=O)(=O)C1=CC=C(C=C1)C2=C(SC(=C2)Br)C3=CC=C(C=C3)F
Dyclonine
CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2
Dyphylline
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O
N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide
CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C
Ebastine
CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4
Ebselen
C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3[Se]2
Eburnamonine
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2
Echinomycin
CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C
Econazole
C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
5-Ethyl-1-[4-hydroxy-3-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione
CCC1=CN(C(=O)NC1=O)C2C(C(CO2)O)CO
Edrophonium
CC[N+](C)(C)C1=CC(=CC=C1)O
2-[[2-[[5-Amino-1,5-dioxo-1-(1-oxopropan-2-ylamino)pentan-2-yl]amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-4-methylpentanoic acid
CC(C)CC(C(=O)O)NC(=O)NC(C1CCN=C(N1)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C=O
Ellipticine
CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C
Embelin
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Emedastine
CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C
Emodin
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
Emorfazone
CCOC1=C(C=NN(C1=O)C)N2CCOCC2