 | | DVM | | Name: | acetylsisomicin | | Formula: | C21 H39 N5 O8 | | SMILES: | C1(OCC(C(C1O)NC)(O)C)OC2C(CC(C(C2O)OC3C(N)CC=C(CN)O3)NC(=O)C)N | | InChi: | InChI=1S/C21H39N5O8/c1-9(27)26-13-6-12(24)16(33-20-15(29)18(25-3)21(2,30)8-31-20)14(28)17(13)34-19-11(23)5-4-10(7-22)32-19/h4,11-20,25,28-30H,5-8,22-24H2,1-3H3,(H,26,27)/t11-,12-,13+,14-,15-,16+,17-,18-,19-,20-,21+/m1/s1 | | Synonyms: | N-[(1S,2R,3R,4S,5R)-5-amino-2-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-4-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]acetamide | | Definition date: | 2017-11-09 | | Last modified: | 2021-03-13 | | Release date: | 2018-02-28 | | Identifier: | N-[(1S,2R,3R,4S,5R)-5-amino-2-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-4-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]acetamide |
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 | | DZM | | Name: | 3-deaza-3-methyladenine | | Formula: | C12 H17 N4 O6 P | | SMILES: | O=P(O)(O)OCC3OC(n1cnc2c1c(cnc2N)C)CC3O | | InChi: | InChI=1S/C12H17N4O6P/c1-6-3-14-12(13)10-11(6)16(5-15-10)9-2-7(17)8(22-9)4-21-23(18,19)20/h3,5,7-9,17H,2,4H2,1H3,(H2,13,14)(H2,18,19,20)/t7-,8+,9+/m0/s1 | | Synonyms: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7-methyl-1H-imidazo[4,5-c]pyridin-4-amine | | Definition date: | 2009-09-24 | | Last modified: | 2021-03-13 | | Identifier: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7-methyl-1H-imidazo[4,5-c]pyridin-4-amine |
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 | | E0L | | Name: | 3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid | | Formula: | C18 H15 N3 O4 | | SMILES: | CNc1cccc2C=C(C(=O)Nc3cccc(c3)C(O)=O)C(=O)Nc12 | | InChi: | InChI=1S/C18H15N3O4/c1-19-14-7-3-4-10-9-13(17(23)21-15(10)14)16(22)20-12-6-2-5-11(8-12)18(24)25/h2-9,19H,1H3,(H,20,22)(H,21,23)(H,24,25) | | Synonyms: | 3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid | | Definition date: | 2019-09-27 | | Last modified: | 2021-03-13 | | Release date: | 2020-05-06 | | Identifier: | 3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid |
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 | | E0R | | Name: | 4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid | | Formula: | C18 H15 N3 O4 | | SMILES: | CNc1cccc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12 | | InChi: | InChI=1S/C18H15N3O4/c1-19-14-4-2-3-11-9-13(17(23)21-15(11)14)16(22)20-12-7-5-10(6-8-12)18(24)25/h2-9,19H,1H3,(H,20,22)(H,21,23)(H,24,25) | | Synonyms: | 4-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid | | Definition date: | 2019-09-30 | | Last modified: | 2021-03-13 | | Release date: | 2020-05-06 | | Identifier: | 4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid |
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 | | E0U | | Name: | 2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid | | Formula: | C19 H17 N3 O4 | | SMILES: | CNc1cccc2C=C(C(=O)Nc3cccc(CC(O)=O)c3)C(=O)Nc12 | | InChi: | InChI=1S/C19H17N3O4/c1-20-15-7-3-5-12-10-14(19(26)22-17(12)15)18(25)21-13-6-2-4-11(8-13)9-16(23)24/h2-8,10,20H,9H2,1H3,(H,21,25)(H,22,26)(H,23,24) | | Synonyms: | (3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}phenyl)acetic acid | | Definition date: | 2019-09-30 | | Last modified: | 2021-03-13 | | Release date: | 2020-05-06 | | Identifier: | 2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid |
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 | | E3D | | Name: | dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium | | Formula: | C9 H10 Cl2 N2 Ru | | SMILES: | c1([Ru](Cl)Cl)n(C)c2c([n+]1C)cccc2 | | InChi: | InChI=1S/C9H10N2.2ClH.Ru/c1-10-7-11(2)9-6-4-3-5-8(9)10 | | Synonyms: | dichlorido(1,3-dimethylbenzimidazol-2-ylidene)ruthenium(II) | | Definition date: | 2017-11-29 | | Last modified: | 2021-03-13 | | Release date: | 2018-05-16 | | Identifier: | dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium |
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 | | E53 | | Name: | Everolimus | | Formula: | C53 H83 N O14 | | SMILES: | CO[CH]1C[CH](CC[CH]1OCCO)C[CH](C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC | | InChi: | InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11-,16-12-,33-17-,37-27+/t32-,34-,35+,36-,38+,39+,40-,41-,43-,44-,45+,46+,48-,49-,53+/m1/s1 | | Synonyms: | (1S,9R,12S,15R,16E,18R,19S,21R,23S,24Z,26Z,28Z,30R,32R,35S)-12-[(2S)-1-[(1S,3S,4R)-4-(2-hydroxyethyloxy)-3-methoxy-cyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-1,18-bis(oxidanyl)-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone | | Definition date: | 2019-10-16 | | Last modified: | 2021-03-13 | | Release date: | 2020-09-16 | | Identifier: | (1~{S},9~{R},12~{S},15~{R},16~{E},18~{R},19~{S},21~{R},23~{S},24~{Z},26~{Z},28~{Z},30~{R},32~{R},35~{S})-12-[(2~{S})-1-[(1~{S},3~{S},4~{R})-4-(2-hydroxyethyloxy)-3-methoxy-cyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-1,18-bis(oxidanyl)-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone |
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 | | CAK | | Name: | [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL DIHYDROGEN PHOSPHATE | | Formula: | C7 H15 O8 P | | SMILES: | O=P(O)(O)OCC1CC(O)C(O)C(O)C1O | | InChi: | InChI=1S/C7H15O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6+,7+/m1/s1 | | Synonyms: | [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL PHOSPHORIC ACID | | Definition date: | 2006-05-01 | | Last modified: | 2021-03-13 | | Identifier: | [(1R,2R,3S,4S,5R)-2,3,4,5-tetrahydroxycyclohexyl]methyl dihydrogen phosphate |
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 | | CAX | | Name: | (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENTANONE | | Formula: | C10 H18 O3 | | SMILES: | O=C1C(C)C(C)(C)C(CC(O)O)C1 | | InChi: | InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1 | | Synonyms: | (2S,4S)-ALPHA-CAMPHOLINIC ACID | | Definition date: | 2004-04-22 | | Last modified: | 2021-03-13 | | Identifier: | (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentanone |
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 | | CC9 | | Name: | curcumin | | Formula: | C21 H20 O6 | | SMILES: | O=C(C=Cc1ccc(O)c(OC)c1)CC(=O)C=Cc2cc(OC)c(O)cc2 | | InChi: | InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ | | Synonyms: | (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione | | Definition date: | 2013-04-19 | | Last modified: | 2021-03-13 | | Release date: | 2019-08-28 | | Identifier: | (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione |
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 | | CCQ | | Name: | L-CARNITINYL-COA INNER SALT | | Formula: | C28 H49 N8 O18 P3 S | | SMILES: | CC(C)(CO[P]([O-])(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C[CH](O)C[N+](C)(C)C | | InChi: | InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17-,21-,22-,23+,27-/m1/s1 | | Synonyms: | O5'-(4-(3-{2-[2-((R)-3-HYDROXY-4-(TRIMETHYLAMMONIO)-1-OXO-BUTYL)SULFANYL-ETHYLCARBAMOYL]-ETHYLCARBAMOYL}-(R)-3-HYDROXY-2,2-DIMETHYL-PROPYL)-1-HYDROXY-3-OXIDO-1,3-DIOXO-2,4-DIOXA-1,3-DIPHOSPHABUT-1-YL) 3'-PHOSPHO-ADENOSINE | | Definition date: | 2004-11-11 | | Last modified: | 2021-03-13 | | Identifier: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxy-4-trimethylazaniumyl-butanoyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] phosphate |
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 | | CFA | | Name: | (2,4-DICHLOROPHENOXY)ACETIC ACID | | Formula: | C8 H6 Cl2 O3 | | SMILES: | Clc1cc(Cl)ccc1OCC(=O)O | | InChi: | InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) | | Synonyms: | 2,4-DICHLOROPHENOXYACETIC ACID | | Definition date: | 2001-12-05 | | Last modified: | 2021-03-13 | | Identifier: | (2,4-dichlorophenoxy)acetic acid |
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 | | CGE | | Name: | Clopidogrel | | Formula: | C16 H16 Cl N O2 S | | SMILES: | Clc1ccccc1C(N3CCc2sccc2C3)C(=O)OC | | InChi: | InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 | | Synonyms: | methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate | | Definition date: | 2010-04-07 | | Last modified: | 2021-03-13 | | Identifier: | methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate |
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 | | CH0 | | Name: | 2-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alpha)-3,12-bis{2-[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]ethoxy}cholan-7-yl]oxy}ethyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside | | Formula: | C66 H114 O36 | | SMILES: | OCC%10OC(OC1C(O)C(O)C(OC1CO)OCCOC7CCC8(C)C4CC(OCCOC3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO)C9(C)C(C4C(OCCOC6OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C6O)CC8C7)CCC9C(C)CCC)C(O)C(O)C%10O | | InChi: | InChI=1S/C66H114O36/c1-5-6-26(2)29-7-8-30-40-31(19-39(66(29,30)4)90-13-16-93-61-55(87)49(81)58(38(25-72)99-61)102-64-52(84)46(78)43(75)35(22-69)96-64)65(3)10-9-28(88-11-14-91-59-53(85)47(79)56(36(23-70)97-59)100-62-50(82)44(76)41(73)33(20-67)94-62)17-27(65)18-32(40)89-12-15-92-60-54(86)48(80)57(37(24-71)98-60)101-63-51(83)45(77)42(74)34(21-68)95-63/h26-64,67-87H,5-25H2,1-4H3/t26-,27+,28-,29-,30+,31+,32-,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66-/m1/s1 | | Synonyms: | 3,7,12-tris[(-D-maltopyranosyl)ethyloxy]cholane | | Definition date: | 2010-03-06 | | Last modified: | 2021-03-13 | | Identifier: | 2-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alpha)-3,12-bis(2-{[4-O-(alpha-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}ethoxy)cholan-7-yl]oxy}ethyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside |
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 | | CK2 | | Name: | 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE | | Formula: | C9 H10 N4 S | | SMILES: | n2c(c1sc(nc1C)C)ccnc2N | | InChi: | InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13) | | Synonyms: | 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE | | Definition date: | 2003-07-07 | | Last modified: | 2021-03-13 | | Identifier: | 4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine |
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 | | CLJ | | Name: | Calicheamicin alpha3I | | Formula: | C47 H59 I N2 O19 S4 | | SMILES: | O=C(OC)NC=6C(=O)CC5(O)C#CC=CC#CC(OC4OC(C(NOC3OC(C(SC(=O)c2c(c(I)c(OC1OC(C)C(O)C(OC)C1O)c(OC)c2OC)C)C(O)C3)C)C(O)C4O)C)C=6C5=C/CSSSC | | InChi: | InChI=1S/C47H59IN2O19S4/c1-20-29(38(60-5)41(62-7)39(31(20)48)68-45-37(56)40(61-6)34(53)22(3)66-45)43(57)72-42-23(4)64-28(18-25(42)51)69-50-32-21(2)65-44(36(55)35(32)54)67-27-14-12-10-11-13-16-47(59)19-26(52)33(49-46(58)63-8)30(27)24(47)15-17-71-73-70-9/h10-11,15,21-23,25,27-28,32,34-37,40,42,44-45,50-51,53-56,59H,17-19H2,1-9H3,(H,49,58)/b11-10-,24-15+/t21-,22+,23-,25+,27+,28+,32-,34+,35+,36-,37-,40-,42-,44+,45+,47+/m1/s1 | | Synonyms: | S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-oxan-3-yl]amino]oxy-4-hydroxy-2-methyl-oxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate | | Definition date: | 2010-10-21 | | Last modified: | 2021-03-13 | | Identifier: | S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-{[(2S,5Z,9R,13E)-9-hydroxy-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-1(12),5-diene-3,7-diyn-2-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl] 4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzenecarbothioate (non-preferred name) |
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 | | CMU | | Name: | 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL | | Formula: | C9 H11 Cl N4 O2 | | SMILES: | ClC1=C(NC(=O)NC1=O)CN2C(=[N@H])CCC2 | | InChi: | InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)/b11-6- | | Synonyms: | 5-CHLORO-6-[(2-IMINOPYRROLIDIN-1-YL)METHYL]PYRIMIDINE-2,4(1H,3H)-DIONE | | Definition date: | 2003-09-23 | | Last modified: | 2021-03-13 | | Identifier: | 5-chloro-6-{[(2Z)-2-iminopyrrolidin-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione |
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 | | KGA | | Name: | [1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethoxy]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium | | Formula: | C24 H38 N8 O20 P3 | | SMILES: | n1cnc2c(c1N)ncn2C3C(O)C(C(O3)COP(O)(=O)OP(OCC(C)(C(C(=O)NCCC(=O)NCCOC(C(=[N+]([O-])[O-])C)=O)O)C)(=O)O)OP(=O)(O)O | | InChi: | InChI=1S/C24H38N8O20P3/c1-12(32(38)39)23(37)47-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-49-55(45,46)52-54(43,44)48-8-13-17(51-53(40,41)42)16(34)22(50-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-11,13,16-18,22,34-35H,4-9H2,1-3H3,(H8-,25,26,27,28,29,33,36,37,38,39,40,41,42,43,44,45,46)/q-1/t13-,16-,17-,18+,22-/m1/s1 | | Synonyms: | 2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl 2-nitropropanoate | | Definition date: | 2018-12-03 | | Last modified: | 2021-03-13 | | Release date: | 2019-04-10 | | Identifier: | [(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-20-(dioxido-lambda~5~-azanylidene)-3,5,9-trihydroxy-8,8,20-trimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6,18-tetraoxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicos-1-yl]oxidanide (non-preferred name) |
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 | | KGP | | Name: | (2R)-sulfonatepropionyl-amino(dethia)-CoA | | Formula: | C24 H41 N8 O20 P3 S | | SMILES: | O=P(OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(NCCNC(=O)C(C)S(O)(=O)=O)=O)(=O)O)(O)O | | InChi: | InChI=1S/C24H41N8O20P3S/c1-12(56(45,46)47)21(36)28-7-6-26-14(33)4-5-27-22(37)18(35)24(2,3)9-49-55(43,44)52-54(41,42)48-8-13-17(51-53(38,39)40)16(34)23(50-13)32-11-31-15-19(25)29-10-30-20(15)32/h10-13,16-18,23,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,37)(H,28,36)(H,41,42)(H,43,44)(H2,25,29,30)(H2,38,39,40)(H,45,46,47)/t12-,13-,16-,17-,18+,23-/m1/s1 | | Synonyms: | (2~{R})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propane-2-sulfonic acid | | Definition date: | 2018-12-03 | | Last modified: | 2021-03-13 | | Release date: | 2019-04-10 | | Identifier: | (3S,5R,9R,20R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-11,15,18-triaza-3,5-diphosphahenicosane-20-sulfonic acid 3,5-dioxide (non-preferred name) |
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 | | KH1 | | Name: | 5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-METHYLENE-CYCLOHEXANE-1,3-DIOL | | Formula: | C29 H48 O4 | | SMILES: | OC3C(=C)/C(=CC=C1/CCCC2(C)C(C(OCCCC(O)(CC)CC)C)CCC12)CC(O)C3 | | InChi: | InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1 | | Synonyms: | 1ALPHA,25-DIHYDROXYL-20-EPI-22-OXA-24,26,27-TRIHOMO VITAMIN D3 | | Definition date: | 2001-04-17 | | Last modified: | 2021-03-13 | | Identifier: | (1S,3R,5Z,7E,14beta,17alpha,20R)-20-[(4-ethyl-4-hydroxyhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol |
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 | | KIA | | Name: | 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione | | Formula: | C8 H8 O4 | | SMILES: | O=C1C(OC)=CC(=O)C=C1OC | | InChi: | InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3 | | Synonyms: | 2,6-dimethoxy-p-benzoquinone | | Definition date: | 2009-01-19 | | Last modified: | 2021-03-13 | | Identifier: | 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione |
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 | | 4FR | | Name: | 3'-chloro-5'-[6-({2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)-3-methyl-1H-pyrazolo[4,3-c]pyridin-1-yl]biphenyl-2-carboxamide | | Formula: | C34 H34 Cl N7 O3 | | SMILES: | O=C(N)c1ccccc1c2cc(cc(Cl)c2)n6nc(c3c6cc(nc3)Nc5ccc(C(=O)NC4CCN(C)CC4)cc5OC)C | | InChi: | InChI=1S/C34H34ClN7O3/c1-20-28-19-37-32(39-29-9-8-21(16-31(29)45-3)34(44)38-24-10-12-41(2)13-11-24)18-30(28)42(40-20)25-15-22(14-23(35)17-25)26-6-4-5-7-27(26)33(36)43/h4-9,14-19,24H,10-13H2,1-3H3,(H2,36,43)(H,37,39)(H,38,44) | | Synonyms: | 3'-Chloro-5'-{6-[2-methoxy-4-(1-methyl-piperidin-4-ylcarbamoyl)-phenylamino]-3-methyl-pyrazolo[4,3-c]pyridin-1-yl}-biphenyl-2-carboxylic acid amide | | Definition date: | 2008-06-18 | | Last modified: | 2021-03-13 | | Identifier: | 3'-chloro-5'-[6-({2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)-3-methyl-1H-pyrazolo[4,3-c]pyridin-1-yl]biphenyl-2-carboxamide |
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 | | KL2 | | Name: | adenosine-2',3'-vanadate | | Formula: | C10 H14 N5 O7 V | | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]4O[V](O)(O)(O)O[CH]34 | | InChi: | InChI=1S/C10H11N5O4.3H2O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10 | | Synonyms: | [(1~{R},5~{R},6~{R},8~{R})-8-(6-aminopurin-9-yl)-3,3,3-tris(oxidanyl)-2,4,7-trioxa-3$l^{5}-vanadabicyclo[3.3.0]octan-6-yl]methanol | | Definition date: | 2019-06-03 | | Last modified: | 2021-03-13 | | Release date: | 2020-05-20 | | Identifier: | [(1~{R},5~{R},6~{R},8~{R})-8-(6-aminopurin-9-yl)-3,3,3-tris(oxidanyl)-2,4,7-trioxa-3$l^{5}-vanadabicyclo[3.3.0]octan-6-yl]methanol |
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 | | KNG | | Name: | Kanglemycin A | | Formula: | C50 H67 N O19 | | SMILES: | c1(c3c(c(c6c2C(C(C)(OC=CC(C(C(C(C(C(C(C(CCC=C(C(=O)Nc1cc(c23)O)C)C(OC(C(C)(C)CC(=O)O)=O)C)O)C)O)C)OC(C)=O)C)OC5CC4C(OCO4)C(C)O5)O6)=O)C)O)O | | InChi: | InChI=1S/C50H67NO19/c1-21-13-12-14-29(26(6)67-48(62)49(9,10)19-34(54)55)40(57)23(3)39(56)24(4)43(68-28(8)52)22(2)32(69-35-18-33-45(27(7)66-35)64-20-63-33)15-16-65-50(11)46(60)38-36-31(53)17-30(51-47(21)61)42(59)37(36)41(58)25(5)44(38)70-50/h13,15-17,22-24,26-27,29,32-33,35,39-40,43,45,53,56-59H,12,14,18-20H2,1-11H3,(H,51,61)(H,54,55)/b16-15+,21-13-/t22-,23+,24-,26+,27-,29-,32+,33+,35+,39-,40-,43-,45-,50+/m1/s1 | | Synonyms: | 4-{(1S)-1-[(1S,2S,12S,16S,17R,18S,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-23-[(2,6-dideoxy-3,4-O-methylidene-beta-D-ribo-hexopyranosyl)oxy]-1,5,6,9,17,19-hexahydroxy-2,4,12,18,20,22-hexamethyl-11-oxo-1,2-dihydro-2,7-(epoxypentadec[1]enoimino)naphtho[2,1-b]furan-16-yl]ethoxy}-3,3-dimethyl-4-oxobutanoic acid | | Definition date: | 2018-03-16 | | Last modified: | 2021-03-13 | | Release date: | 2018-07-25 | | Identifier: | 4-[(1~{S})-1-[(4~{Z},8~{S},9~{R},10~{S},11~{R},12~{R},13~{S},14~{R},15~{S},16~{E},19~{S})-15-[[(3~{a}~{R},4~{R},6~{R},7~{a}~{S})-4-methyl-4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-4,10,12,14,19,28-hexamethyl-9,11,23,25,27-pentakis(oxidanyl)-3,20-bis(oxidanylidene)-18,30-dioxa-2-azatetracyclo[17.6.5.0^{21,29}.0^{22,26}]triaconta-1(25),4,16,21,23,26,28-heptaen-8-yl]ethoxy]-3,3-dimethyl-4-oxidanylidene-butanoic acid |
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 | | 4IR | | Name: | {N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(III) | | Formula: | C28 H45 Cl Ir N5 O4 S2 | | SMILES: | Cl[Ir+2]45678(N(S(=O)(=O)c3ccc(NC(=O)CCCCC2SCC1NC(=O)NC12)cc3)CCN4)c9(c5(C6(C7(C89C)C)C)C)C | | InChi: | InChI=1S/C18H27N5O4S2.C10H18.ClH.Ir/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17 | | Synonyms: | N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-PENTAMETHYLCYCLOHEXYL-CHLORO-IRIDIUM(III) | | Definition date: | 2011-02-04 | | Last modified: | 2021-03-13 | | Identifier: | [N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide](chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(2+) |
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