title
stringlengths
4
320
canonical_smiles
stringlengths
1
253
Cimetidine
CC1=C(N=CN1)CSCCNC(=NC)NC#N
Cinchonine
C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
Eucalyptol
CC1(C2CCC(O1)(CC2)C)C
Cinoxacin
CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3
Ciprofibrate
CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl
Ciprofloxacin
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O
Cirazoline
C1CC1C2=CC=CC=C2OCC3=NCCN3
Propulsid
COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F
Platinum(II) chloride
Cl[Pt]Cl
Citalopram
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
5,7-Dimethoxycoumarin
COC1=CC2=C(C=CC(=O)O2)C(=C1)OC
N-(4-((3-bromophenyl)amino)quinazolin-6-yl)but-2-ynamide
CC#CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br
N-(4-morpholinobutyl)benzofuran-2-carboxamide
C1COCCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2
1-(1-Hydroxy-2-methylpropyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CC1C2C(C(=O)O2)(NC1=O)C(C(C)C)O
Clebopride
COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N
Clemizole
C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl
Clenbuterol
CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
Clidinium
C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
N-{2-chloro-1-[3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
Clinofibrate
CCC(C)(C(=O)O)OC1=CC=C(C=C1)C2(CCCCC2)C3=CC=C(C=C3)OC(C)(CC)C(=O)O
Clioquinol
C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1
Clobazam
CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
Clobenpropit
C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl
Clocapramine
C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=C3C=C(C=C5)Cl)C(=O)N
Clofazimine
CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl
Chlophedianol
CN(C)CCC(C1=CC=CC=C1)(C2=CC=CC=C2Cl)O
Clofibrate
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl
Clofibric acid
CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl
Clofilium
CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl
Clofoctol
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)CC2=C(C=C(C=C2)Cl)Cl
Clomipramine
CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
Clonazepam
C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl
Clonidine
C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl
Aquex
CC1CCCC(N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C
Cloperastine
C1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate
COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3
Clorazepic Acid
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O
Clorprenaline
CC(C)NCC(C1=CC=CC=C1Cl)O
Clotiazepam
CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C
Clotrimazole
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4
Cloxazolam
C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl
5-Chloro-8-hydroxyquinoline
C1=CC2=C(C=CC(=C2N=C1)O)Cl
Ethylbenzoylecgonine
CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3
N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
Conduritol epoxide
C1(C(C(C2C(C1O)O2)O)O)O
Desglucocheirotoxin
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O
Methyl 17-hydroxy-20xi-yohimban-16-carboxylate
COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O
Coumaphos
CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C
2-Amino-2-cyclopropyl-2-(4-phosphonophenyl)acetic acid
C1CC1C(C2=CC=C(C=C2)P(=O)(O)O)(C(=O)O)N
P-Cresol
CC1=CC=C(C=C1)O
Croconazole
C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3
Cromoglycate(2-)
C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)[O-])O)C(=O)C=C(O2)C(=O)[O-]
Cromolyn
C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O
Cyclandelate
CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)O
[4-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-(2-furanyl)methanone
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(C4C3CCCC4)C(=O)C5=CC=CO5)N)OC
Cyclobenzaprine
CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31
Cyclocreatine
C1CN(C(=N1)N)CC(=O)O
Cyclofenil
CC(=O)OC1=CC=C(C=C1)C(=C2CCCCC2)C3=CC=C(C=C3)OC(=O)C
4-[2-(3,5-Dimethyl-2-oxocyclohexyl)-2-hydroxyethyl]piperidine-2,6-dione
CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C
Cycloleucine
C1CCC(C1)(C(=O)O)N
Cyclopenthiazide
C1CCC(C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl
Cyclopentolate
CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O
Cyclophosphamide
C1CNP(=O)(OC1)N(CCCl)CCCl
Restasis
CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
Cyclothiazide
C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl
Cycrimine
C1CCN(CC1)CCC(C2CCCC2)(C3=CC=CC=C3)O
Cypermethrin
CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
Cyproheptadine
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1
Cystamine
C(CSSCCN)N
Phosphocysteamine
C(CSP(=O)(O)O)N
Tyrosylarginine
C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N)O
D-erythro-Eritadenine
C1=NC(=C2C(=N1)N(C=N2)CC(C(C(=O)O)O)O)N
Tricyclo-decan-9-yl-xanthogenate (racemate)
C1CC2C(C1)C3CC2CC3OC(=S)S
Imidazole carboxamide
CN(C)N=NC1=C(NC=N1)C(=O)N
Chlorthal-dimethyl
COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl
Damnacanthal
COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O
Danatrol
CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5
Danthron
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
Dantrolene(1-)
C1C(=NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[O-]
1-[[5-(4-Nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione
C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]
4',6-Diamidino-2-phenylindole
C1=CC(=CC=C1C2=CC3=C(N2)C=C(C=C3)C(=N)N)C(=N)N
Dapsone
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N
2-[[2-[[2-(3,5-Difluorophenyl)-1-oxoethyl]amino]-1-oxopropyl]amino]-2-phenylacetic acid tert-butyl ester
CC(C(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)CC2=CC(=CC(=C2)F)F
9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O
(2-Docosa-4,7,10,13,16,19-hexaenoyloxy-3-hexadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
Debrisoquine
C1CN(CC2=CC=CC=C21)C(=N)N
Decamethonium
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Capric Acid
CCCCCCCCCC(=O)O
Decylubiquinone
CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C
Deferiprone
CC1=C(C(=O)C=CN1C)O
Deferoxamine
CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O
6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
Denbufylline
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)CC(=O)C
19-Ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one
C=CC1C2CC3C4=NC5=CC=CC=C5C=C4CN3C(=O)C2=COC1OC6C(C(C(C(O6)CO)O)O)O
Dephostatin
CN(C1=C(C=CC(=C1)O)O)N=O
Dequalinium
CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C
Desipramine
CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31
Nordazepam
C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
Nonivamide
CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Celestone
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C