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| canonical_smiles
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|---|---|
Bumetanide | CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2 |
Bunazosin | CCCC(=O)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC |
Bunitrolol | CC(C)(C)NCC(COC1=CC=CC=C1C#N)O |
Bupivacaine | CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C |
Bupranolol | CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O |
Buspirone | C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4 |
Busulfan | CS(=O)(=O)OCCCCOS(=O)(=O)C |
Butabarbital | CCC(C)C1(C(=O)NC(=O)NC1=O)CC |
Butacaine | CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)N |
Butalbital | CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C |
Butyl 4-aminobenzoate | CCCCOC(=O)C1=CC=C(C=C1)N |
Butenafine | CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32 |
Butoctamide semisuccinate | CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O |
(2-Acetyloxy-3-hexadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate | CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C |
2-[(2-Acetyloxy-3-octadec-9-enoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium | CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C |
8-Benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-one | C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(C3=O)(CC4=CC=C(C=C4)O)OO)C5=CC=C(C=C5)O |
N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide | CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)CC=C |
Cacodylic acid | C[As](=O)(C)O |
Cadralazine | CCN(CC(C)O)C1=NN=C(C=C1)NNC(=O)OCC |
Caffeine | CN1C=NC2=C1C(=O)N(C(=O)N2C)C |
Verapamil | CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC |
beta-Glycerophosphoric acid | C(C(CO)OP(=O)(O)O)O |
Metrizoic acid | CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I |
Calmidazolium | C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)N3C=C[N+](=C3)CC(C4=C(C=C(C=C4)Cl)Cl)OCC5=C(C=C(C=C5)Cl)Cl)Cl |
benzyl N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamate | CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1 |
Camostat | CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N |
Camphor | CC1(C2CCC1(C(=O)C2)C)C |
(R)-Camptothecin | CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O |
Candesartan Cilexetil | CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6 |
Candesartan | CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O |
Cannabinol | CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)O |
Hexahydro-3a,7a-dimethyl-4,7-epoxyisobenzofuran-1,3-dione | CC12C3CCC(C1(C(=O)OC2=O)C)O3 |
Carbamazepine | C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N |
Carbamazepine-10,11-epoxide | C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N |
Carbazochrome | CN1CC(C2=CC(=C(C=C21)O)N=NC(=O)N)O |
Carbetapentane | CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2 |
3-(3,4-Dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid | CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN |
Carbinoxamine | CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2 |
Carbofuran | CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C |
1,1-Cyclobutanedicarboxylic acid | C1CC(C1)(C(=O)O)C(=O)O |
Carboquone | CC1=C(C(=O)C(=C(C1=O)N2CC2)C(COC(=O)N)OC)N3CC3 |
Spermidic acid | C(CC(=O)O)CNCCC(=O)O |
Carcinine | C1=C(NC=N1)CCNC(=O)CCN |
Carisoprodol | CCCC(C)(COC(=O)N)COC(=O)NC(C)C |
Carmofur | CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F |
Carmustine | C(CCl)NC(=O)N(CCCl)N=O |
Carpipramine | C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=CC=CC=C53)C(=O)N |
Carprofen | CC(C1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)O |
Carpronium | C[N+](C)(C)CCCC(=O)OC |
Carteolol | CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O |
Carvedilol | COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O |
2-[3-[(4-ethoxycarbonylphenyl)hydrazinylidene]-6-oxo-1-cyclohexa-1,4-dienyl]acetic Acid | CCOC(=O)C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)O)CC(=O)O |
(3-Chlorophenyl)hydrazonomalononitrile | C1=CC(=CC(=C1)Cl)NN=C(C#N)C#N |
3-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O |
Celecoxib | CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F |
Celiprolol | CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C |
Desmethylemetine | CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)OC)OC |
Cercosporin from Cercospora hayii | CC(CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)CC(C)O)O |
7-[4-(4-Fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid | CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)C=CC(CC(CC(=O)O)O)O |
Cetirizine | C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl |
Cetraxate | C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O |
Cetrimonium | CCCCCCCCCCCCCCCC[N+](C)(C)C |
Cetyl Alcohol | CCCCCCCCCCCCCCCCO |
Cetylpyridinium | CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 |
2-Hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide | CN1C=C(N=C1C2=CC=C(C=C2)OCC(CNCCOC3=CC(=C(C=C3)O)C(=O)N)O)C(F)(F)F |
4-(3-tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one | CC(C)(C)NCC(COC1=CC=CC2=C1NC(=O)N2)O |
7-Chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2(3H)-one | C1C(=O)NC2=C(C=C(C=C2)Cl)C(S1)C3=CC=CC=C3Cl |
4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline | CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4 |
9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine | C1=COC(=C1)C2=NN3C(=N2)C4=C(C=CC(=C4)Cl)N=C3N |
3-[4-[2-[[6-Amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxy-2-oxolanyl]-2-purinyl]amino]ethyl]phenyl]propanoic acid | CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)O)N)O)O |
2-[6-(Cyclohexylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol | C1CCC(CC1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O |
3-(Hydroxymethyl)-10b-(3-{[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1h-indol-1-yl)-2-methyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione | CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SS8)CO)C)C)CO |
Chelerythrine | C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5 |
Chloral Hydrate | C(C(Cl)(Cl)Cl)(O)O |
Chlorambucil | C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl |
Chlorcyclizine | CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl |
Chlordiazepoxide | CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O |
Chlormezanone | CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl |
Chloroquine | CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl |
Chlorothiazide | C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2 |
Chloroxine | C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1 |
Chloroxylenol | CC1=CC(=CC(=C1Cl)C)O |
Chlorphenesin Carbamate | C1=CC(=CC=C1OCC(COC(=O)N)O)Cl |
Chlorpheniramine | CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2 |
Chlorpromazine | CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl |
Chlorpropamide | CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl |
Chlorpropham | CC(C)OC(=O)NC1=CC(=CC=C1)Cl |
Chlorpyrifos | CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl |
Chlorthalidone | C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O |
Chlorzoxazone | C1=CC2=C(C=C1Cl)NC(=O)O2 |
6-Hydroxychlorzoxazone | C1=C2C(=CC(=C1Cl)O)OC(=O)N2 |
Chromocarb | C1=CC=C2C(=C1)C(=O)C=C(O2)C(=O)O |
Chrysanthemic acid | CC(=CC1C(C1(C)C)C(=O)O)C |
Tacedinaline | CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N |
Cibenzoline | C1CN=C(N1)C2CC2(C3=CC=CC=C3)C4=CC=CC=C4 |
Ciclopirox | CC1=CC(=O)N(C(=C1)C2CCCCC2)O |
Ciglitazone | CC1(CCCCC1)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 |
Cilostamide | CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(C=C2)NC(=O)C=C3 |
Cilostazol | C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4 |
Cimaterol | CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O |