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| canonical_smiles
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|---|---|
Hydroxyurea | C(=O)(N)NO |
Hydroxyzine | C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl |
Destomysin | CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N |
Atropine sulfate | CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 |
Hypericin | CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O |
Hypocrellin a | CC(=O)C1C2=C3C4=C(CC1(C)O)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC |
3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]-9-purinyl]-N-methyl-2-oxolanecarboxamide | CNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)NCC4=CC(=CC=C4)I)O)O |
Ibudilast | CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)C |
Ibuprofen | CC(C)CC1=CC=C(C=C1)C(C)C(=O)O |
Ibuprofen piconol | CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC2=CC=CC=N2 |
Phenelzine | C1=CC=C(C=C1)CCNN |
Lidocaine | CCN(CC)CC(=O)NC1=C(C=CC=C1C)C |
Mephentermine | CC(C)(CC1=CC=CC=C1)NC |
Alverine | CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2 |
Batyl alcohol | CCCCCCCCCCCCCCCCCCOCC(CO)O |
1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol | CC1=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O |
2-[3-[1-[[2-(3,4-Dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid | CN(C(CN1CCCC1)C2=CC(=CC=C2)OCC(=O)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl |
Idebenone | CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO |
7-Chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide | CC1NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1 |
Ifenprodil | CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3 |
Ifosfamide | C1CN(P(=O)(OC1)NCCCl)CCCl |
Imetit | C1=C(NC=N1)CCSC(=N)N |
Imipramine | CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 |
Amrinone | C1=CN=CC=C1C2=CNC(=O)C(=C2)N |
Incadronic acid | C1CCCC(CC1)NC(P(=O)(O)O)P(=O)(O)O |
Indapamide | CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N |
Indeloxazine | C1COC(CN1)COC2=CC=CC3=C2CC=C3 |
Indigotindisulfonic acid | C1=CC2=C(C=C1S(=O)(=O)O)C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)O)O |
Indirubin-3'-monoxime | C1=CC=C2C(=C1)C(=C(N2)O)C3=C(C4=CC=CC=C4N3)N=O |
Indole-3-carbinol | C1=CC=C2C(=C1)C(=CN2)CO |
Indolepropanol phosphate | C1=CC=C2C(=C1)C(=CN2)CCCOP(=O)(O)O |
Indomethacin | CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O |
Indoprofen | CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O |
Inositol niacinate | C1=CC(=CN=C1)C(=O)OC2C(C(C(C(C2OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7 |
Iodamide | CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I |
Iodixanol | CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I |
Iodoquinol | C1=CC2=C(C(=C(C=C2I)I)O)N=C1 |
Iohexol | CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I |
Iomeprol | CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO |
Iopanoic Acid | CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O |
Iopromide | CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I |
Iothalamic Acid | CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I |
Iotrolan | CN(C1=C(C(=C(C(=C1I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C(=O)CC(=O)N(C)C2=C(C(=C(C(=C2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I |
Iodipamide | C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I |
Iotroxic acid | C1=C(C(=C(C(=C1I)NC(=O)COCCOCCOCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I |
Ioversol | C(CO)N(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO |
Ioxaglic acid | CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I |
Ioxilan | CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCCO)I |
3-Indolepropionic acid | C1=CC=C2C(=C1)C(=CN2)CCC(=O)O |
Atrovent | CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C |
Ipriflavone | CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3 |
Iproniazid | CC(C)NNC(=O)C1=CC=NC=C1 |
Irbesartan | CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 |
4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl 1,4'-bipiperidine-1'-carboxylate | CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7 |
Irsogladine | C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl |
3-Isobutyl-1-methylxanthine | CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2 |
Isocarboxazid | CC1=CC(=NO1)C(=O)NNCC2=CC=CC=C2 |
Isoconazole | C1=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl |
Isoetharine | CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C |
Isoflurane | C(C(F)(F)F)(OC(F)F)Cl |
Isoformononetin | COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O |
Isoguvacine | C1CNCC=C1C(=O)O |
Isoniazid | C1=CN=CC=C1C(=O)NN |
Methaniazide | C1=CN=CC=C1C(=O)NNCS(=O)(=O)O |
4-Piperidinecarboxamide | C1CNCCC1C(=O)N |
Isopropamide | CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C |
Isopropyl Alcohol | CC(C)O |
Propyphenazone | CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C |
Isoproterenol | CC(C)NCC(C1=CC(=C(C=C1)O)O)O |
Isothipendyl | CC(CN1C2=CC=CC=C2SC3=C1N=CC=C3)N(C)C |
Duvadilan | CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O |
Isradipine | CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC |
Nullscript | C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCC(=O)NO |
Itopride | CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC |
Sporanox | CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl |
2,6-Dibromo-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol | COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C(=C3)Br)O)Br)OC |
3-[Benzyl(propan-2-yl)amino]-1-(naphthalen-2-yl)propan-1-one | CC(C)N(CCC(=O)C1=CC2=CC=CC=C2C=C1)CC3=CC=CC=C3 |
1-(2-Naphthalenyl)-2-propen-1-one | C=CC(=O)C1=CC2=CC=CC=C2C=C1 |
7-Amino-4-chloro-3-methoxyisocoumarin | COC1=C(C2=C(C=C(C=C2)N)C(=O)O1)Cl |
Juglone | C1=CC2=C(C(=O)C=CC2=O)C(=C1)O |
6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one | C1C2=C3C4=CC=CC=C4NC3=C5C(=C2C(=O)N1)C6=CC=CC=C6N5 |
3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)- | CC(=C)C1CNC(C1CC(=O)O)C(=O)O |
Kenpaullone | C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)Br |
Ketamine | CNC1(CCCCC1=O)C2=CC=CC=C2Cl |
Ketanserin | C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O |
1-[4-[4-[[2-(2,4-Dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone | CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl |
Kebuzone | CC(=O)CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 |
Ketoprofen | CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O |
Ketorolac | C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O |
Ketotifen | CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1 |
Khellin | CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC |
Kinetin | C1=COC(=C1)CNC2=NC=NC3=C2NC=N3 |
5-Isoquinolinesulfonic acid [4-[2-[5-isoquinolinylsulfonyl(methyl)amino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester | CN(C(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7 |
Kojic acid | C1=C(OC=C(C1=O)O)CO |
Kynurenic acid | C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O |
DL-3-Phenyllactic acid | C1=CC=C(C=C1)CC(C(=O)O)O |
2-Amino-3-phosphonopropionic acid | C(C(C(=O)O)N)P(=O)(O)O |
2-Benzylsuccinic acid | C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O |
2-Amino-3-(3-hydroxy-4-oxopyridin-1-yl)propanoic acid | C1=CN(C=C(C1=O)O)CC(C(=O)O)N |
2-Amino-2-phenylacetic acid | C1=CC=C(C=C1)C(C(=O)O)N |