title
stringlengths 4
320
| canonical_smiles
stringlengths 1
253
|
---|---|
Endosulfan | C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
Enflurane | C(C(OC(F)F)(F)F)(F)Cl |
Enoxacin | CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O |
Eperisone | CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2 |
[(2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl]-L-leucine | CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)O |
24-Epibrassinolide | CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O |
Cholestanol | CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C |
Epinastine | C1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N |
Epirizole | CC1=CC(=NC(=N1)N2C(=CC(=N2)C)OC)OC |
Thiodrol | CC12CCC3C(C1CCC2O)CCC4C3(CC5C(C4)S5)C |
Eprazinone | CCOC(CN1CCN(CC1)CC(C)C(=O)C2=CC=CC=C2)C3=CC=CC=C3 |
3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one | CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2=O |
N-(1-hydroxypropan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide | CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C |
butanedioic acid O4-[4-(dimethylamino)-2-[[14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl)oxy]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyl-3-oxanyl] ester O1-ethyl ester | CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O |
Estazolam | C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4 |
Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-benzoate | CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5 |
13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol | CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O |
Etafenone | CCN(CC)CCOC1=CC=CC=C1C(=O)CCC2=CC=CC=C2 |
Etanidazole | C1=CN(C(=N1)[N+](=O)[O-])CC(=O)NCCO |
Etazolate | CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC |
Ethacrynic acid | CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl |
Tibutol | CCC(CO)NCCNC(CC)CO |
Ethaverine | CCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC |
Ethenzamide | CCOC1=CC=CC=C1C(=O)N |
Diethyl Ether | CCOCC |
Ethinamate | C#CC1(CCCCC1)OC(=O)N |
17-Ethynylestra-1(10),2,4-triene-3,17-diol | CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O |
Ethion | CCOP(=S)(OCC)SCSP(=S)(OCC)OCC |
Ethoprophos | CCCSP(=O)(OCC)SCCC |
Profenamine | CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31 |
Ethosuximide | CCC1(CC(=O)NC1=O)C |
Ethotoin | CCN1C(=O)C(NC1=O)C2=CC=CC=C2 |
Ethoxyquin | CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C |
7-Ethoxyresorufin | CCOC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2 |
Ethoxzolamide | CCOC1=CC2=C(C=C1)N=C(S2)S(=O)(=O)N |
Ethyl loflazepate | CCOC(=O)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F |
Ethyl piperidinoacetylaminobenzoate | CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2CCCCC2 |
Ethylenediamine | C(CN)N |
Etidronic Acid | CC(O)(P(=O)(O)O)P(=O)(O)O |
Etilefrine | CCNCC(C1=CC(=CC=C1)O)O |
Etizolam | CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4Cl)C |
Etodolac | CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O |
Etomidoline | CCN1C(C2=CC=CC=C2C1=O)NC3=CC=C(C=C3)OCCN4CCCCC4 |
5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one | CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O |
2-Hydroxy-2-phenylacetic acid (1,2,6,6-tetramethyl-3-piperidinyl) ester | CC1C(CCC(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)O |
Eugenol | COC1=C(C=CC(=C1)CC=C)O |
Azovan Blue | CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O |
Exalamide | CCCCCCOC1=CC=CC=C1C(=O)N |
Famciclovir | CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C |
Pepcid | C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N |
Famprofazone | CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3 |
Carbonyl cyanide p-trifluoromethoxyphenylhydrazone | C1=CC(=CC=C1NN=C(C#N)C#N)OC(F)(F)F |
Felbamate | C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N |
Felbinac | C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)O |
Felodipine | CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C |
Fenbendazole | COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3 |
Fenbufen | C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O |
Fendiline | CC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3 |
Fenfluramine | CCNC(C)CC1=CC(=CC=C1)C(F)(F)F |
Fenipentol | CCCCC(C1=CC=CC=C1)O |
Fenofibrate | CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl |
Fenoldopam | C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O |
Fenoprofen | CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O |
Fenoterol | CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O |
Fenspiride | C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3 |
Fentanyl | CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 |
Fenthion | CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC |
Fenvalerate | CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 |
Fexofenadine | CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O |
Fipexide | C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=CC=C(C=C4)Cl |
Fipronil | C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F |
Flavoxate | CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4 |
Flecainide | C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F |
Fleroxacin | CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F |
Floctafenine | C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F |
Flopropione | CCC(=O)C1=C(C=C(C=C1O)O)O |
5-Fluoro-2'-deoxyuridine | C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O |
Fluconazole | C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O |
Flucytosine | C1=NC(=O)NC(=C1F)N |
Fludiazepam | CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F |
Flufenamic acid | C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F |
Fluphenazine | C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO |
Flumazenil | CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C |
Flumequine | CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O |
Flunitrazepam | CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F |
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid | C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O |
Fluorouracil | C1=C(C(=O)NC(=O)N1)F |
Fluoxetine | CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F |
9-Fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one | CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C)O)C)O)F |
Fluphenazine Decanoate | CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F |
Fluphenazine Enanthate | CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F |
Flurazepam | CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F |
Flurbiprofen | CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O |
Flurbiprofen axetil | CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OC(C)OC(=O)C |
Fluspirilene | C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F |
Flutamide | CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F |
Flutazolam | C1COC2(N1CC(=O)N(C3=C2C=C(C=C3)Cl)CCO)C4=CC=CC=C4F |
Flutoprazepam | C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F |
Flutrimazole | C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)(C3=CC=CC=C3F)N4C=CN=C4 |
Fomepizole | CC1=CNN=C1 |