 | | A1AJA | | Name: | 1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide | | Formula: | C43 H42 Br Cl N6 O5 S | | SMILES: | CS(=O)(=O)Nc1cc(NC(=O)CC(c2ccccc2Br)n2c3cc(CN4CCCC4C(=O)NC)ccc3nc2c2cccc(Oc3ccc(Cl)cc3)c2)c(C)cc1 | | InChi: | InChI=1S/C43H42BrClN6O5S/c1-27-13-17-31(49-57(3,54)55)24-37(27)47-41(52)25-39(34-10-4-5-11-35(34)44)51-40-22-28(26-50-21-7-12-38(50)43(53)46-2)14-20-36(40)48-42(51)29-8-6-9-33(23-29)56-32-18-15-30(45)16-19-32/h4-6,8-11,13-20,22-24,38-39,49H,7,12,21,25-26H2,1-3H3,(H,46,53)(H,47,52) | | Definition date: | 2024-04-02 | | Last modified: | 2024-10-04 | | Release date: | 2024-10-09 | | Identifier: | 1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide |
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 | | NIT | | Name: | 4-NITROANILINE | | Formula: | C6 H6 N2 O2 | | SMILES: | O=[N+]([O-])c1ccc(N)cc1 | | InChi: | InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 | | Synonyms: | PARANITROANILINE | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | 4-nitroaniline |
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 | | PIP | | Name: | PIPERIDINE | | Formula: | C5 H11 N | | SMILES: | N1CCCCC1 | | InChi: | InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | piperidine |
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 | | 3FO | | Name: | N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide | | Formula: | C22 H26 Cl N5 O5 S | | SMILES: | Clc1cc(ccc1)C(NS(=O)(=O)C)C(=O)NC(C(=O)NCC(=O)NCC=[N@H])Cc2ccccc2 | | InChi: | InChI=1S/C22H26ClN5O5S/c1-34(32,33)28-20(16-8-5-9-17(23)13-16)22(31)27-18(12-15-6-3-2-4-7-15)21(30)26-14-19(29)25-11-10-24/h2-10,13,18,20,24,28H,11-12,14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/b24-10-/t18-,20-/m0/s1 | | Definition date: | 2014-08-11 | | Last modified: | 2024-09-27 | | Release date: | 2014-09-10 | | Identifier: | N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide |
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 | | 4BF | | Name: | 4-BROMO-L-PHENYLALANINE | | Formula: | C9 H10 Br N O2 | | SMILES: | Brc1ccc(cc1)CC(C(=O)O)N | | InChi: | InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 | | Synonyms: | P-BROMO-L-PHENYLALANINE | | Definition date: | 2005-08-22 | | Last modified: | 2024-09-27 | | Identifier: | 4-bromo-L-phenylalanine |
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 | | A1LWB | | Name: | 4-farnesyl-3,5-dihydroxy-6-methylphthalide | | Formula: | C24 H32 O4 | | SMILES: | CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c(C)c2COC(=O)c2c1O | | InChi: | InChI=1S/C24H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(25)18(5)20-14-28-24(27)21(20)23(19)26/h8,10,12,25-26H,6-7,9,11,13-14H2,1-5H3 | | Synonyms: | 4-methyl-5,7-bis(oxidanyl)-6-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-3~{H}-2-benzofuran-1-one | | Definition date: | 2024-01-15 | | Last modified: | 2024-08-23 | | Release date: | 2024-08-28 | | Identifier: | 4-methyl-5,7-bis(oxidanyl)-6-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-3~{H}-2-benzofuran-1-one |
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 | | XZL | | Name: | 7-[(1~{S})-1-[4-(aminomethyl)phenoxy]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid | | Formula: | C26 H25 F N2 O5 S | | SMILES: | C[CH](Oc1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 | | InChi: | InChI=1S/C26H25FN2O5S/c1-15(34-19-10-6-16(13-28)7-11-19)20-4-3-5-21-23(25(26(30)31)29-24(20)21)17-8-9-18(22(27)12-17)14-35(2,32)33/h3-12,15,29H,13-14,28H2,1-2H3,(H,30,31)/t15-/m0/s1 | | Definition date: | 2023-06-09 | | Last modified: | 2024-06-21 | | Release date: | 2024-06-26 | | Identifier: | 7-[(1~{S})-1-[4-(aminomethyl)phenoxy]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
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 | | RIU | | Name: | 2-(3-chlorophenyl)-N-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide | | Formula: | C21 H22 Cl N3 O2 | | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)OCCN(C)C | | InChi: | InChI=1S/C21H22ClN3O2/c1-25(2)8-9-27-18-7-6-16-13-23-14-20(19(16)12-18)24-21(26)11-15-4-3-5-17(22)10-15/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,24,26) | | Definition date: | 2023-08-22 | | Last modified: | 2023-11-03 | | Release date: | 2023-11-08 | | Identifier: | 2-(3-chlorophenyl)-N-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide |
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 | | S0O | | Name: | ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenoxy-propanamide | | Formula: | C21 H21 N3 O2 S | | SMILES: | CC(C)(Oc1ccccc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N | | InChi: | InChI=1S/C21H21N3O2S/c1-21(2,26-17-9-4-3-5-10-17)20(25)24-16-8-6-7-14(11-16)15-12-18(19(22)23)27-13-15/h3-13H,1-2H3,(H3,22,23)(H,24,25) | | Definition date: | 2022-12-09 | | Last modified: | 2023-07-28 | | Release date: | 2023-08-02 | | Identifier: | ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenoxy-propanamide |
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 | | IY0 | | Name: | [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)furan-2-yl]methyl dihydrogen phosphate | | Formula: | C9 H10 N3 O8 P | | SMILES: | NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O)c2O | | InChi: | InChI=1S/C9H10N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,13-14H,3H2,(H2,10,11,15)(H2,16,17,18) | | Definition date: | 2022-08-02 | | Last modified: | 2023-07-28 | | Release date: | 2023-08-02 | | Identifier: | [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)furan-2-yl]methyl dihydrogen phosphate |
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 | | I61 | | Name: | Inulanolide A | | Formula: | C34 H44 O9 | | SMILES: | CC(=O)OC1C2C(C)=C3CC4C(=C)C(=O)OC4CC(C)C31CC12C(=O)OC2CC(C)=C(C(O)C21)C(C)CCCOC(C)=O | | InChi: | InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30-,33-,34-/m1/s1 | | Definition date: | 2022-01-13 | | Last modified: | 2022-08-05 | | Release date: | 2022-08-10 | | Identifier: | (4R)-4-[(3R,3aR,3'aS,4R,6'S,7aS,8'aR,9'R,10'aR,11'R)-11'-(acetyloxy)-4-hydroxy-5',6,9'-trimethyl-3'-methylidene-2,2'-dioxo-2',3',3a,3'a,4,4',6',7,7a,9',10',10'a-dodecahydro-2H,8'H-spiro[[1]benzofuran-3,7'-[6,8a]methanobenzo[4,5]cyclohepta[1,2-b]furan]-5-yl]pentyl acetate |
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 | | HKU | | Name: | 1-propan-2-ylimidazole-2-carboxylic acid | | Formula: | C7 H10 N2 O2 | | SMILES: | CC(C)n1ccnc1C(O)=O | | InChi: | InChI=1S/C7H10N2O2/c1-5(2)9-4-3-8-6(9)7(10)11/h3-5H,1-2H3,(H,10,11) | | Definition date: | 2021-01-19 | | Last modified: | 2022-01-14 | | Release date: | 2022-01-19 | | Identifier: | 1-propan-2-ylimidazole-2-carboxylic acid |
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 | | TOR | | Name: | [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate | | Formula: | C12 H21 N O8 S | | SMILES: | O=S(=O)(OCC23OCC1OC(OC1C3OC(O2)(C)C)(C)C)N | | InChi: | InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1 | | Synonyms: | topiramate | | Definition date: | 2009-06-03 | | Last modified: | 2021-03-01 | | Identifier: | [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate (non-preferred name) |
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 | | TDZ | | Name: | (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE | | Formula: | C24 H27 N O5 S | | SMILES: | O=C1NC(=O)SC1Cc4ccc(OCC3(Oc2c(c(c(O)c(c2CC3)C)C)C)C)cc4 | | InChi: | InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24-/m1/s1 | | Synonyms: | TROGLITAZONE | | Definition date: | 2007-07-20 | | Last modified: | 2021-03-01 | | Identifier: | (5R)-5-(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl]methoxy}benzyl)-1,3-thiazolidine-2,4-dione |
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 | | EIT | | Name: | ((3R,4R,5R)-4-(2-(1H-IMIDAZOL-1-YL)ETHOXY)-3-HYDROXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE | | Formula: | C15 H21 N4 O9 P | | SMILES: | O=C1NC(=O)N(C=C1C)C3OC(C(O)C3OCCn2ccnc2)COP(=O)(O)O | | InChi: | InChI=1S/C15H21N4O9P/c1-9-6-19(15(22)17-13(9)21)14-12(26-5-4-18-3-2-16-8-18)11(20)10(28-14)7-27-29(23,24)25/h2-3,6,8,10-12,14,20H,4-5,7H2,1H3,(H,17,21,22)(H2,23,24,25)/t10-,11-,12-,14-/m1/s1 | | Synonyms: | 2'-O-[1-ETHYL-1H-IMIDAZOL)] THYMIDINE-5'-MONOPHOSPHATE | | Definition date: | 2004-12-16 | | Last modified: | 2021-03-01 | | Identifier: | 2'-O-[2-(1H-imidazol-1-yl)ethyl]-5-methyluridine 5'-(dihydrogen phosphate) |
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 | | GD4 | | Name: | (5S)-5-[(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione | | Formula: | C24 H27 N O5 S | | SMILES: | C1C(Oc2c(C1)c(C)c(O)c(c2C)C)(COc3ccc(cc3)CC4SC(NC4=O)=O)C | | InChi: | InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24+/m0/s1 | | Synonyms: | Troglitazone (isoform) | | Definition date: | 2018-05-18 | | Last modified: | 2021-03-01 | | Release date: | 2019-05-22 | | Identifier: | (5S)-5-[(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione |
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 | | 6QC | | Name: | ~{N}-[(2~{S})-1-[[(2~{R})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid | | Formula: | C21 H36 N3 O5 P | | SMILES: | CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C | | InChi: | InChI=1S/C21H36N3O5P/c1-15(2)11-19(20(25)22-12-17(5)16(3)4)24-30(27,28)14-23-21(26)29-13-18-9-7-6-8-10-18/h6-10,15-17,19H,11-14H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t17-,19-/m0/s1 | | Synonyms: | JC148 | | Definition date: | 2016-05-23 | | Last modified: | 2021-03-01 | | Release date: | 2016-12-21 | | Identifier: | ~{N}-[(2~{S})-1-[[(2~{R})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid |
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 | | XLS | | Name: | D-xylose | | Formula: | C5 H10 O5 | | SMILES: | O=CC(O)C(O)C(O)CO | | InChi: | InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1 | | Synonyms: | D-XYLOSE (LINEAR FORM) | | Definition date: | 1999-07-08 | | Last modified: | 2020-07-17 | | Identifier: | D-xylose |
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 | | 5TM | | Name: | [(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2,5-bis(oxidanyl)-4-oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate | | Formula: | C6 H12 O10 S2 | | SMILES: | OC[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](OSO)[CH]1O | | InChi: | InChI=1S/C6H12O10S2/c7-1-2-3(8)4(15-17-10)5(6(9)14-2)16-18(11,12)13/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6+/m1/s1 | | Synonyms: | [(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-2,5-bis(oxidanyl)-4-oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate | | Definition date: | 2015-11-28 | | Last modified: | 2020-07-17 | | Release date: | 2016-11-02 | | Identifier: | [(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-2,5-bis(oxidanyl)-4-oxidanylsulfanyloxy-oxan-3-yl] hydrogen sulfate |
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 | | 20S | | Name: | BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-ALPHA-D-GLUCOPYRANOSIDE | | Formula: | C20 H36 O12 | | SMILES: | O=C(OCC2OC(OC1(OC(C(O)C1O)CO)CO)C(O)C(O)C2O)CCCCCCC | | InChi: | InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-14(24)16(26)17(27)19(30-12)32-20(10-22)18(28)15(25)11(8-21)31-20/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1 | | Definition date: | 2006-01-05 | | Last modified: | 2020-07-17 | | Identifier: | beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside |
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 | | ROR | | Name: | L-ribose | | Formula: | C5 H10 O5 | | SMILES: | O=CC(O)C(O)C(O)CO | | InChi: | InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1 | | Definition date: | 2013-12-10 | | Last modified: | 2020-06-24 | | Release date: | 2014-05-28 | | Identifier: | L-ribose |
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 | | RB5 | | Name: | D-ribose | | Formula: | C5 H10 O5 | | SMILES: | O=CC(O)C(O)C(O)CO | | InChi: | InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1 | | Definition date: | 2010-06-21 | | Last modified: | 2020-06-24 | | Identifier: | D-ribose |
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 | | LAI | | Name: | L-arabinose | | Formula: | C5 H10 O5 | | SMILES: | OCC(C(C(C=O)O)O)O | | InChi: | InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1 | | Definition date: | 2010-01-27 | | Last modified: | 2020-06-24 | | Identifier: | L-arabinose |
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 | | CNU | | Name: | 5-CYANO-URIDINE-5'-MONOPHOSPHATE | | Formula: | C10 H12 N3 O9 P | | SMILES: | N#CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O | | InChi: | InChI=1S/C10H12N3O9P/c11-1-4-2-13(10(17)12-8(4)16)9-7(15)6(14)5(22-9)3-21-23(18,19)20/h2,5-7,9,14-15H,3H2,(H,12,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1 | | Synonyms: | 5-cyano-UMP | | Definition date: | 2007-12-14 | | Last modified: | 2020-06-17 | | Identifier: | 5-cyanouridine 5'-(dihydrogen phosphate) |
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 | | BJX | | Name: | Repaglinide | | Formula: | C27 H36 N2 O4 | | SMILES: | C(CC(c1ccccc1N2CCCCC2)NC(Cc3ccc(c(c3)OCC)C(=O)O)=O)(C)C | | InChi: | InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 | | Synonyms: | 2-ethoxy-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid | | Definition date: | 2019-02-07 | | Last modified: | 2020-06-17 | | Release date: | 2019-05-22 | | Identifier: | 2-ethoxy-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid |
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