| A1AIY | Name: | (8R)-8-[4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-5,8-dihydro-1,7-naphthyridine-7(6H)-carboxamide | Formula: | C19 H17 F6 N3 O | SMILES: | FC(F)(F)c1ccc(cc1)C1c2ncccc2CCN1C(=O)NC(C)C(F)(F)F | InChi: | InChI=1S/C19H17F6N3O/c1-11(18(20,21)22)27-17(29)28-10-8-12-3-2-9-26-15(12)16(28)13-4-6-14(7-5-13)19(23,24)25/h2-7,9,11,16H,8,10H2,1H3,(H,27,29)/t11-,16+/m0/s1 | Definition date: | 2024-03-26 | Last modified: | 2024-08-16 | Release date: | 2024-08-21 | Identifier: | (8R)-8-[4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-5,8-dihydro-1,7-naphthyridine-7(6H)-carboxamide |
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| A1IG2 | Name: | Bomedemstat FAD adduct | Formula: | C36 H42 F N9 O16 P2 | SMILES: | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c2cc1C)c8ccc(F)cc8 | InChi: | InChI=1S/C36H42FN9O16P2/c1-15-7-20-21(8-16(15)2)46-25(49)9-19(17-3-5-18(37)6-4-17)36(46)33(42-35(54)43-34(36)53)44(20)10-22(47)27(50)23(48)11-59-63(55,56)62-64(57,58)60-12-24-28(51)29(52)32(61-24)45-14-41-26-30(38)39-13-40-31(26)45/h3-8,13-14,19,22-25,27-29,32,47-52H,9-12H2,1-2H3,(H,55,56)(H,57,58)(H2,38,39,40)(H,43,53,54)/t19-,22+,23-,24-,25-,27+,28-,29-,32-,36+/m1/s1 | Definition date: | 2024-07-02 | Last modified: | 2024-07-05 | Release date: | 2024-07-10 |
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| A1H0M | Name: | 6-bromanyl-1,3-benzothiazol-2-amine | Formula: | C7 H5 Br N2 S | SMILES: | Nc1sc2cc(Br)ccc2n1 | InChi: | InChI=1S/C7H5BrN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10) | Definition date: | 2023-12-15 | Last modified: | 2024-06-14 | Release date: | 2024-06-19 | Identifier: | 6-bromanyl-1,3-benzothiazol-2-amine |
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| JWO | Name: | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide | Formula: | C27 H37 N3 O3 | SMILES: | CC(C)(C)c1ccc(cc1)N(C(=O)C(C)(C)O)C(c1cccnc1)C(=O)NC1CCCCC1 | InChi: | InChI=1S/C27H37N3O3/c1-26(2,3)20-13-15-22(16-14-20)30(25(32)27(4,5)33)23(19-10-9-17-28-18-19)24(31)29-21-11-7-6-8-12-21/h9-10,13-18,21,23,33H,6-8,11-12H2,1-5H3,(H,29,31)/t23-/m1/s1 | Definition date: | 2023-08-09 | Last modified: | 2024-01-19 | Release date: | 2024-01-24 | Identifier: | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide |
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| MED | Name: | D-METHIONINE | Formula: | C5 H11 N O2 S | SMILES: | O=C(O)C(N)CCSC | InChi: | InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 | Definition date: | 2002-01-18 | Last modified: | 2023-11-03 | Identifier: | D-methionine |
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| DMG | Name: | N,N-DIMETHYLGLYCINE | Formula: | C4 H9 N O2 | SMILES: | O=C(O)CN(C)C | InChi: | InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) | Synonyms: | DIMETHYLGLYCINE | Definition date: | 2000-03-20 | Last modified: | 2023-11-03 | Identifier: | N,N-dimethylglycine |
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| YOZ | Name: | (2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide | Formula: | C12 H22 N4 O3 | SMILES: | OC1(N)CCC(C(=O)NC2CCNCC2)N(C=O)C1 | InChi: | InChI=1S/C12H22N4O3/c13-12(19)4-1-10(16(7-12)8-17)11(18)15-9-2-5-14-6-3-9/h8-10,14,19H,1-7,13H2,(H,15,18)/t10-,12+/m0/s1 | Synonyms: | Relebactam, the acylated, desulfated, imine-hydrolysis intermediate | Definition date: | 2023-02-15 | Last modified: | 2023-08-04 | Release date: | 2023-08-09 | Identifier: | (2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide |
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| JGC | Name: | Flavin mononucleotide (semi-quinone intermediate) | Formula: | C17 H23 N4 O9 P | SMILES: | Cc1cc2N[CH]3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C | InChi: | InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-14,18,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,13+,14-/m0/s1 | Synonyms: | [(2R,3S,4S)-5-[(4aR)-7,8-dimethyl-2,4-bis(oxidanylidene)-4a,5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate | Definition date: | 2022-04-27 | Last modified: | 2023-05-19 | Release date: | 2023-05-24 | Identifier: | [(2~{R},3~{S},4~{S})-5-[(4~{a}~{R})-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a},5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate |
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| IWE | Name: | Azosemide | Formula: | C12 H11 Cl N6 O2 S2 | SMILES: | N[S](=O)(=O)c1cc(c(NCc2sccc2)cc1Cl)c3[nH]nnn3 | InChi: | InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19) | Synonyms: | 2-chloranyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide | Definition date: | 2022-04-14 | Last modified: | 2023-04-21 | Release date: | 2023-04-26 | Identifier: | 2-chloranyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide |
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| PN9 | Name: | (4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate | Formula: | C13 H19 N2 O7 P S | SMILES: | O=C(O)C(CCSC)=[NH+]C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O | InChi: | InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,14,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b10-6-,15-11+ | Synonyms: | PLP-Met adduct intermediate in zwitterionic form | Definition date: | 2022-01-14 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | (4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate |
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| 8QY | Name: | N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea | Formula: | C19 H27 N3 O2 S | SMILES: | Oc1ccc(cc1)CC(CNC(=O)NC(C)Cc1ccsc1)N(C)C | InChi: | InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1 | Definition date: | 2021-09-27 | Last modified: | 2022-04-15 | Release date: | 2022-04-20 | Identifier: | N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea |
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| QBZ | Name: | (2~{S},3~{S})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[(~{E})-3-oxidanylidenepropylideneamino]-4-(1,2,3-triaz
ol-1-yl)butanoic acid | Formula: | C10 H13 N4 O6 S | SMILES: | C[C](Cn1ccnn1)([CH](N=CCC(O)=O)C(O)=O)[S-](=O)=O | InChi: | InChI=1S/C10H13N4O6S/c1-10(21(19)20,6-14-5-4-12-13-14)8(9(17)18)11-3-2-7(15)16/h3-5,8H,2,6H2,1H3,(H,15,16)(H,17,18)/q-1/b11-3+/t8-,10-/m0/s1 | Synonyms: | Tazobactam imine intermediate | Definition date: | 2020-06-04 | Last modified: | 2021-06-04 | Release date: | 2021-06-09 | Identifier: | (2~{S},3~{S})-3-methyl-2-[(~{E})-(3-oxidanyl-3-oxidanylidene-propylidene)amino]-3-sulfinato-4-(1,2,3-triazol-1-yl)butanoic acid |
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| USS | Name: | 3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-2,3,4,5-tetrahydropyridin-4-yl]-1~{H}-benzimidazol-2-one | Formula: | C22 H22 F N3 O2 | SMILES: | Fc4ccc(C(=O)CCCN1CC=C(CC1)N2C(Nc3c2cccc3)=O)cc4 | InChi: | InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) | Synonyms: | droperidol | Definition date: | 2020-05-29 | Last modified: | 2021-05-28 | Release date: | 2021-06-02 | Identifier: | 1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one |
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| I33 | Name: | 7-chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide | Formula: | C16 H17 Cl N2 O S | SMILES: | Clc1cccc2cc(sc12)C(=O)N[CH]3CN4CCC3CC4 | InChi: | InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1 | Definition date: | 2021-04-09 | Last modified: | 2021-05-14 | Release date: | 2021-05-19 | Identifier: | ~{N}-[(3~{R})-1-azabicyclo[2.2.2]octan-3-yl]-7-chloranyl-1-benzothiophene-2-carboxamide |
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| GBS | Name: | 4-carbamimidamidobenzoic acid | Formula: | C8 H9 N3 O2 | SMILES: | NC(=N)Nc1ccc(cc1)C(=O)O | InChi: | InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11) | Synonyms: | Nafamostat, bound form | Definition date: | 1999-07-08 | Last modified: | 2021-04-09 | Identifier: | 4-carbamimidamidobenzoic acid |
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| TGM | Name: | 4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid | Formula: | C21 H15 N3 O5 | SMILES: | c1(nc3ccccn3c1Nc2ccc(c(c2)C(O)=O)C(O)=O)c4c(cccc4)O | InChi: | InChI=1S/C21H15N3O5/c25-16-6-2-1-5-14(16)18-19(24-10-4-3-7-17(24)23-18)22-12-8-9-13(20(26)27)15(11-12)21(28)29/h1-11,22,25H,(H,26,27)(H,28,29) | Definition date: | 2020-03-20 | Last modified: | 2021-03-19 | Release date: | 2021-03-24 | Identifier: | 4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid |
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| 5H9 | Name: | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-4-methyl-L-leucine | Formula: | C22 H36 N3 O7 P | SMILES: | c1ccc(COC(=O)NCP(=O)(O)NC(C(NC(C(=O)O)CC(C)(C)C)=O)CC(C)C)cc1 | InChi: | InChI=1S/C22H36N3O7P/c1-15(2)11-17(19(26)24-18(20(27)28)12-22(3,4)5)25-33(30,31)14-23-21(29)32-13-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3,(H,23,29)(H,24,26)(H,27,28)(H2,25,30,31)/t17-,18-/m0/s1 | Synonyms: | (6S,9S)-1-(benzyloxy)-6-isobutyl-9-neopentyl-4-oxido-1,4,7-trioxo-2,5,8-triaza-4-phosphadecan-10-oate | Definition date: | 2015-09-25 | Last modified: | 2021-03-13 | Release date: | 2015-10-28 | Identifier: | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-4-methyl-L-leucine |
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| KPT | Name: | 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium | Formula: | C19 H14 N O4 | SMILES: | O1c3c(OC1)c2c[n+]6c(cc2cc3)c5cc4OCOc4cc5CC6 | InChi: | InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1 | Synonyms: | Coptisine | Definition date: | 2012-01-17 | Last modified: | 2021-03-01 | Release date: | 2013-01-18 | Identifier: | 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium |
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| MFX | Name: | 1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid | Formula: | C21 H24 F N3 O4 | SMILES: | Fc2cc1C(=O)C(C(=O)O)=CN(c1c(OC)c2N4CC3CCCNC3C4)C5CC5 | InChi: | InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1 | Synonyms: | moxifloxacin | Definition date: | 2009-01-15 | Last modified: | 2021-03-01 | Identifier: | 1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid |
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| NGO | Name: | 2-METHYL-4,5-DIHYDRO-(1,2-DIDEOXY-ALPHA-D-GLUCOPYRANOSO)[2,1-D]-1,3-OXAZOLE | Formula: | C8 H14 N O5 | SMILES: | O1C(=[NH+]C2C(O)C(O)C(OC12)CO)C | InChi: | InChI=1S/C8H13NO5/c1-3-9-5-7(12)6(11)4(2-10)14-8(5)13-3/h4-8,10-12H,2H2,1H3/p+1/t4-,5-,6-,7-,8+/m1/s1 | Synonyms: | N-ACETYLGLUCOSAMINE-OXAZOLINIUM ION INTERMEDIATE | Definition date: | 2000-08-25 | Last modified: | 2021-03-01 | Identifier: | (3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-1-ium |
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| RIV | Name: | 5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide | Formula: | C19 H18 Cl N3 O5 S | SMILES: | O=C(NCC3OC(=O)N(c2ccc(N1C(=O)COCC1)cc2)C3)c4sc(Cl)cc4 | InChi: | InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1 | Synonyms: | Rivaroxaban | Definition date: | 2008-10-24 | Last modified: | 2021-03-01 | Identifier: | 5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide |
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| RTX | Name: | 4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine | Formula: | C20 H25 Cl N2 O | SMILES: | Clc2cc1N(c3c(Oc1cc2)cccc3)CCCCN(CC)CC | InChi: | InChI=1S/C20H25ClN2O/c1-3-22(4-2)13-7-8-14-23-17-9-5-6-10-19(17)24-20-12-11-16(21)15-18(20)23/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3 | Synonyms: | 10-DEBC | Definition date: | 2013-09-10 | Last modified: | 2021-03-01 | Release date: | 2014-02-26 | Identifier: | 4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine |
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| SAL | Name: | 2-HYDROXYBENZOIC ACID | Formula: | C7 H6 O3 | SMILES: | O=C(O)c1ccccc1O | InChi: | InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) | Synonyms: | SALICYLIC ACID | Definition date: | 1999-07-08 | Last modified: | 2021-03-01 | Identifier: | 2-hydroxybenzoic acid |
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| EPR | Name: | {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid | Formula: | C15 H13 N O3 S2 | SMILES: | S=C1S/C(C(=O)N1CC(=O)O)=C/C(=C/c2ccccc2)C | InChi: | InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8? | Synonyms: | Epalrestat | Definition date: | 2013-03-25 | Last modified: | 2021-03-01 | Release date: | 2013-10-23 | Identifier: | {(5E)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid |
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| G2R | Name: | [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE | Formula: | C15 H23 N5 O14 P2 | SMILES: | O=P(O)(OCC1OCC(O)C1O)OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)C4O | InChi: | InChI=1S/C15H23N5O14P2/c16-15-18-12-8(13(25)19-15)17-4-20(12)14-11(24)10(23)7(33-14)3-32-36(28,29)34-35(26,27)31-2-6-9(22)5(21)1-30-6/h4-7,9-11,14,21-24H,1-3H2,(H,26,27)(H,28,29)(H3,16,18,19,25)/t5-,6+,7+,9-,10-,11+,14+/m0/s1 | Synonyms: | GUANOSINE DIPHOSPHORIBOSE INTERMEDIATE | Definition date: | 2006-08-30 | Last modified: | 2021-03-01 | Identifier: | [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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