| TNN | 表記: | (1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione | 組成式: | C27 H19 N O8 | SMILES: | CC(O)C15OC16c4cc(O)c3C(=O)c2ccc(OC)c(O)c2C(=O)c3c4NC5C#CC=CC#CC6O | InChi: | InChI=1S/C27H19NO8/c1-12(29)26-17-7-5-3-4-6-8-18(31)27(26,36-26)14-11-15(30)20-21(22(14)28-17)25(34)19-13(23(20)32)9-10-16(35-2)24(19)33/h3-4,9-12,17-18,28-31,33H,1-2H3/b4-3-/t12-,17+,18-,26+,27+/m1/s1 | 別名: | tiancimycin | 定義日: | 2017-02-09 | 最終更新日: | 2021-03-01 | 公開日: | 2018-07-04 | 識別子(ID): | (1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione |
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| 09L | 表記: | 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one | 組成式: | C24 H23 F N4 O3 | SMILES: | O=C(N4CCN(C(=O)c1c(F)ccc(c1)CC3=NNC(=O)c2c3cccc2)CC4)C5CC5 | InChi: | InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) | 別名: | Olaparib | 定義日: | 2011-11-03 | 最終更新日: | 2021-03-01 | 識別子(ID): | 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one |
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| 09N | 表記: | (11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide | 組成式: | C44 H83 N O9 | SMILES: | O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCC=C/CC=C/CCCCC | InChi: | InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1 | 別名: | C20:2-alpha-galactosylceramide | 定義日: | 2011-11-04 | 最終更新日: | 2021-03-01 | 識別子(ID): | (11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide |
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| TNV | 表記: | [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYL-TRIPHOSPHATE | 組成式: | C9 H16 N5 O10 P3 | SMILES: | C[CH](Cn1cnc2c(N)ncnc12)OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O | InChi: | InChI=1S/C9H16N5O10P3/c1-6(2-14-4-13-7-8(10)11-3-12-9(7)14)22-5-25(15,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1 | 別名: | TENOFOVIR-DIPHOSPHATE | 定義日: | 2004-04-21 | 最終更新日: | 2021-03-01 | 識別子(ID): | [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphinic acid |
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| TOF | 表記: | 1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione | 組成式: | C7 H7 N5 O2 | SMILES: | O=C2N=C1C(=NC=NN1C)C(=O)N2C | InChi: | InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3 | 別名: | Toxoflavin | 定義日: | 2010-09-27 | 最終更新日: | 2021-03-01 | 識別子(ID): | 1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione |
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| TOR | 表記: | [(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 | 組成式: | 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 | 別名: | topiramate | 定義日: | 2009-06-03 | 最終更新日: | 2021-03-01 | 識別子(ID): | [(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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| TP7 | 表記: | Coenzyme B | 組成式: | C11 H22 N O7 P S | SMILES: | C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCS)C(O)=O | InChi: | InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1 | 別名: | 7-MERCAPTOHEPTANOYLTHREONINEPHOSPHATE | 定義日: | 1999-07-08 | 最終更新日: | 2021-03-01 | 識別子(ID): | (2S,3R)-3-phosphonooxy-2-(7-sulfanylheptanoylamino)butanoic acid |
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| 0CZ | 表記: | 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol | 組成式: | C15 H10 F6 O2 | SMILES: | FC(F)(F)C(c1ccc(O)cc1)(c2ccc(O)cc2)C(F)(F)F | InChi: | InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H | 別名: | BISPHENOL AF | 定義日: | 2011-12-13 | 最終更新日: | 2021-03-01 | 識別子(ID): | 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol |
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| 0DB | 表記: | N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-L-tryptophan | 組成式: | C28 H32 N2 O5 | SMILES: | O=C(O)C(CCc1ccccc1)CC4(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)CCCC4 | InChi: | InChI=1S/C28H32N2O5/c31-25(32)20(13-12-19-8-2-1-3-9-19)17-28(14-6-7-15-28)27(35)30-24(26(33)34)16-21-18-29-23-11-5-4-10-22(21)23/h1-5,8-11,18,20,24,29H,6-7,12-17H2,(H,30,35)(H,31,32)(H,33,34)/t20-,24+/m1/s1 | 別名: | CCT | 定義日: | 2008-11-12 | 最終更新日: | 2021-03-01 | 識別子(ID): | N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-L-tryptophan |
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| 0DS | 表記: | N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide | 組成式: | C23 H36 N4 O5 | SMILES: | O=C(NO)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(C)C)CC(C)C | InChi: | InChI=1S/C23H36N4O5/c1-14(2)10-17(13-20(28)27-32)22(30)26-19(11-15(3)4)23(31)25-18(21(24)29)12-16-8-6-5-7-9-16/h5-9,14-15,17-19,32H,10-13H2,1-4H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,28)/t17-,18+,19+/m1/s1 | 別名: | ICI U24522 | 定義日: | 2008-11-10 | 最終更新日: | 2021-03-01 | 識別子(ID): | N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide |
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| 0E9 | 表記: | benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate | 組成式: | C43 H52 N4 O7 | SMILES: | O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccccc2)C(O)C(NC(=O)C(NC(=O)OCc3ccccc3)C(C)C)Cc4ccccc4)C(C)C | InChi: | InChI=1S/C43H52N4O7/c1-29(2)37(46-42(51)53-27-33-21-13-7-14-22-33)40(49)44-35(25-31-17-9-5-10-18-31)39(48)36(26-32-19-11-6-12-20-32)45-41(50)38(30(3)4)47-43(52)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,48H,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t35-,36-,37-,38-/m0/s1 | 別名: | A-74704 | 定義日: | 2008-11-07 | 最終更新日: | 2021-03-01 | 識別子(ID): | benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate (non-preferred name) |
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| 0ET | 表記: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-[(2R)-2-oxidanylundecyl]sulfanylethylamino]propyl]amino]butyl] hydrogen phosphate | 組成式: | C32 H58 N7 O17 P3 S | SMILES: | O=C(NCCSCC(O)CCCCCCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O | InChi: | InChI=1S/C32H58N7O17P3S/c1-4-5-6-7-8-9-10-11-21(40)17-60-15-14-34-23(41)12-13-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-16-22-26(55-57(45,46)47)25(42)31(54-22)39-20-38-24-28(33)36-19-37-29(24)39/h19-22,25-27,31,40,42-43H,4-18H2,1-3H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,22-,25-,26-,27+,31-/m1/s1 | 別名: | undecan-2-one-CoA | 定義日: | 2012-08-08 | 最終更新日: | 2021-03-01 | 公開日: | 2012-08-24 | 識別子(ID): | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxyundecyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
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| 923 | 表記: | (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one | 組成式: | C27 H28 O7 | SMILES: | O=C3O/C(C(O)=C3c2cc1c(OC(C(O)(C)C)C1)cc2)=Cc5ccc4OC(C(O)(C)C)Cc4c5 | InChi: | InChI=1S/C27H28O7/c1-26(2,30)21-12-16-9-14(5-7-18(16)32-21)10-20-24(28)23(25(29)34-20)15-6-8-19-17(11-15)13-22(33-19)27(3,4)31/h5-11,21-22,28,30-31H,12-13H2,1-4H3/b20-10-/t21-,22-/m1/s1 | 別名: | Aspulvinone J-CR | 定義日: | 2011-04-28 | 最終更新日: | 2021-03-01 | 識別子(ID): | (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one |
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| 941 | 表記: | 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MALONIC ACID | 組成式: | C29 H36 N2 O12 | SMILES: | O=C(O)C(Oc1ccc(cc1)CC(NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)C(=O)O | InChi: | InChI=1S/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/t19-/m0/s1 | 別名: | COMPOUND 15 | 定義日: | 2003-07-22 | 最終更新日: | 2021-03-01 | 識別子(ID): | {4-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenoxy}propanedioic acid |
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| 949 | 表記: | 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide | 組成式: | C18 H16 F N O4 S | SMILES: | CC1(C)OC(=C(C1=O)c2cccc(F)c2)c3ccc(cc3)[S](N)(=O)=O | InChi: | InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23) | 別名: | Polmacoxib | 定義日: | 2016-07-22 | 最終更新日: | 2021-03-01 | 公開日: | 2017-05-24 | 識別子(ID): | 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide |
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| 94Q | 表記: | ~{S}-[2-[3-[[(2~{S})-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] 9-(3-but-3-ynyl-1,2-diazirin-3-yl)nonanethioate | 組成式: | C35 H56 N9 O17 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)CCCCCCCCC4(CCC#C)N=N4 | InChi: | InChI=1S/C35H56N9O17P3S/c1-4-5-14-35(42-43-35)15-11-9-7-6-8-10-12-25(46)65-18-17-37-24(45)13-16-38-32(49)29(48)34(2,3)20-58-64(55,56)61-63(53,54)57-19-23-28(60-62(50,51)52)27(47)33(59-23)44-22-41-26-30(36)39-21-40-31(26)44/h1,21-23,27-29,33,47-48H,5-20H2,2-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/t23-,27-,28-,29-,33-/m1/s1 | 別名: | Myristoyl-CoA analogue X10 | 定義日: | 2017-04-18 | 最終更新日: | 2021-03-01 | 公開日: | 2018-05-30 | 識別子(ID): | ~{S}-[2-[3-[[(2~{S})-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] 9-(3-but-3-ynyl-1,2-diazirin-3-yl)nonanethioate |
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| UAH | 表記: | (5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate | 組成式: | C7 H10 N O5 P | SMILES: | Cc1ncc(cc1O)COP(O)(O)=O | InChi: | InChI=1S/C7H10NO5P/c1-5-7(9)2-6(3-8-5)4-13-14(10,11)12/h2-3,9H,4H2,1H3,(H2,10,11,12) | 別名: | 4'-deformyl pyidoxal phosphote | 定義日: | 2016-03-15 | 最終更新日: | 2021-03-01 | 公開日: | 2017-03-29 | 識別子(ID): | (5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
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| 950 | 表記: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE | 組成式: | C18 H19 F N4 O2 | SMILES: | [O-]c3c(OCC(C)C)cccc3c2nc1cc(c(F)cc1n2)C(=[NH2+])N | InChi: | InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23) | 別名: | CRA_10950 | 定義日: | 2003-03-14 | 最終更新日: | 2021-03-01 | 識別子(ID): | 2-{5-[amino(iminio)methyl]-6-fluoro-1H-benzimidazol-2-yl}-6-(2-methylpropoxy)phenolate |
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| 958 | 表記: | 8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione | 組成式: | C19 H21 N7 O3 | SMILES: | CN(C)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3oc(nn3)c4cccc(C)c4 | InChi: | InChI=1S/C19H21N7O3/c1-11-7-6-8-12(9-11)16-22-21-13(29-16)10-26-14-15(20-18(26)23(2)3)24(4)19(28)25(5)17(14)27/h6-9H,10H2,1-5H3 | 別名: | TH5427 | 定義日: | 2017-04-21 | 最終更新日: | 2021-03-01 | 公開日: | 2018-01-31 | 識別子(ID): | 8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione |
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| 968 | 表記: | 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID | 組成式: | C19 H13 N O6 | SMILES: | O=C(O)c1ccccc1N(c2c3c(ccc2)ccc(O)c3)C(=O)C(=O)O | InChi: | InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26) | 別名: | COMPOUND 8B | 定義日: | 2003-03-17 | 最終更新日: | 2021-03-01 | 識別子(ID): | 2-[(carboxycarbonyl)(7-hydroxynaphthalen-1-yl)amino]benzoic acid |
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| UC1 | 表記: | 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE | 組成式: | C17 H18 Cl N O2 S | SMILES: | S=C(Nc1ccc(Cl)c(OCC=C(/C)C)c1)c2c(occ2)C | InChi: | InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22) | 別名: | UC781 | 定義日: | 1999-07-08 | 最終更新日: | 2021-03-01 | 識別子(ID): | N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide |
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| UCA | 表記: | S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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] 3-[(3aS,4S,7aS)-7a-methyl-1,5-bis(oxidanylidene)-2,3,3a,4,6,7-hexahydroinden-4-yl]propanethioate | 組成式: | C34 H52 N7 O19 P3 S | SMILES: | O=C1CCC2C1(C)CCC(=O)C2CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=O)(O)O | InChi: | InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1 | 別名: | HIP-CoA | 定義日: | 2014-08-27 | 最終更新日: | 2021-03-01 | 公開日: | 2014-11-26 | 識別子(ID): | S-{(3R,5R,9R)-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-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanethioate (non-preferred name) |
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| UCC | 表記: | S-{(3S,5R,9R)-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-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} undecanethioate | 組成式: | C32 H56 N7 O17 P3 S | SMILES: | O=C(CCCCCCCCCC)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(O)(OCC1OC(C(C1OP(O)(O)=O)O)n2cnc3c2ncnc3N)=O)O | InChi: | InChI=1S/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h19-21,25-27,31,42-43H,4-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,25-,26-,27+,31-/m1/s1 | 別名: | undecanoyl coenzyme A | 定義日: | 2015-03-06 | 最終更新日: | 2021-03-01 | 公開日: | 2015-06-03 | 識別子(ID): | S-{(3S,5R,9R)-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-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} undecanethioate (non-preferred name) |
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| UCM | 表記: | REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE | 組成式: | C24 H15 N3 O3 | SMILES: | O=C5c4c2c3n(c1ccccc12)C8OC(n6c3c(c4C(=O)N5)c7ccccc67)CC8 | InChi: | InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/t15-,16+ | 別名: | SB218078 | 定義日: | 2003-02-13 | 最終更新日: | 2021-03-01 | 識別子(ID): | (5R,8S)-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-13,15(14H)-dione |
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| 974 | 表記: | 1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] PYRIDIN-4-YL]PIPERIDINE-3-CARBOXYLIC ACID | 組成式: | C28 H27 F2 N6 O5 | SMILES: | Fc4c(c(F)c(Oc1cc(C(=[N@H])N)ccc1O)[nH+]c4Oc3cc(c2nccn2C)ccc3)N5CC(C(=O)O)CCC5 | InChi: | InChI=1S/C28H26F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-9,11-13,17,37H,3,5,10,14H2,1H3,(H3,31,32)(H,38,39)/p+1/t17-/m1/s1 | 別名: | ZK-806974 | 定義日: | 1999-07-08 | 最終更新日: | 2021-03-01 | 識別子(ID): | 2-(5-carbamimidoyl-2-hydroxyphenoxy)-4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methyl-1H-imidazol-2-yl)phenoxy]pyridinium |
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