| O5Y | 表記: | 2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide | 組成式: | C27 H29 Br N4 O4 | SMILES: | CCC(N5CC(NC(=O)Cn3cc(C(=O)N1Cc2c(CC1)c(ccc2)OC)c4cc(Br)ccc34)C5)=O | InChi: | InChI=1S/C27H29BrN4O4/c1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2/h4-8,11,15,19H,3,9-10,12-14,16H2,1-2H3,(H,29,33) | 定義日: | 2019-06-12 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | 2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide |
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| O67 | 表記: | N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide | 組成式: | C19 H21 Br N4 O5 | SMILES: | CCC(=O)N1CC(C1)NC(COc2ccc(Br)cc2NC(=O)c3cc(C)no3)=O | InChi: | InChI=1S/C19H21BrN4O5/c1-3-18(26)24-8-13(9-24)21-17(25)10-28-15-5-4-12(20)7-14(15)22-19(27)16-6-11(2)23-29-16/h4-7,13H,3,8-10H2,1-2H3,(H,21,25)(H,22,27) | 定義日: | 2019-06-12 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide |
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| 8LE | 表記: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2-methyl-2-oxidanyl-propanoate | 組成式: | C14 H20 N5 O9 P | SMILES: | CC(C)(O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 | InChi: | InChI=1S/C14H20N5O9P/c1-14(2,23)13(22)28-29(24,25)26-3-6-8(20)9(21)12(27-6)19-5-18-7-10(15)16-4-17-11(7)19/h4-6,8-9,12,20-21,23H,3H2,1-2H3,(H,24,25)(H2,15,16,17)/t6-,8-,9-,12-/m1/s1 | 定義日: | 2017-02-09 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2-methyl-2-oxidanyl-propanoate |
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| 8LQ | 表記: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (3~{S})-3-oxidanylbutanoate | 組成式: | C14 H20 N5 O9 P | SMILES: | C[CH](O)CC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 | InChi: | InChI=1S/C14H20N5O9P/c1-6(20)2-8(21)28-29(24,25)26-3-7-10(22)11(23)14(27-7)19-5-18-9-12(15)16-4-17-13(9)19/h4-7,10-11,14,20,22-23H,2-3H2,1H3,(H,24,25)(H2,15,16,17)/t6-,7+,10+,11+,14+/m0/s1 | 定義日: | 2017-02-09 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (3~{S})-3-oxidanylbutanoate |
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| P5J | 表記: | (3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one | 組成式: | C27 H22 N6 O | SMILES: | c1(nc2c(cnn2cc1)c3ccc4NC(C(C)(c4c3)Cc5ccccc5)=O)c6cnc(nc6)C | InChi: | InChI=1S/C27H22N6O/c1-17-28-14-20(15-29-17)23-10-11-33-25(31-23)21(16-30-33)19-8-9-24-22(12-19)27(2,26(34)32-24)13-18-6-4-3-5-7-18/h3-12,14-16H,13H2,1-2H3,(H,32,34)/t27-/m0/s1 | 定義日: | 2019-07-31 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | (3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one |
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| P5V | 表記: | (3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one | 組成式: | C23 H20 N4 O2 | SMILES: | C2(=O)Nc1ccc(cc1C24CCCN4C(=O)C3CC3)c5cc6c(cc5)nccn6 | InChi: | InChI=1S/C23H20N4O2/c28-21(14-2-3-14)27-11-1-8-23(27)17-12-15(4-6-18(17)26-22(23)29)16-5-7-19-20(13-16)25-10-9-24-19/h4-7,9-10,12-14H,1-3,8,11H2,(H,26,29)/t23-/m0/s1 | 定義日: | 2019-07-31 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | (3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one |
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| B9X | 表記: | [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 3-(2-ethoxyethoxy)propanoate | 組成式: | C17 H26 N5 O9 P | SMILES: | CCOCCOCCC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23 | InChi: | InChI=1S/C17H26N5O9P/c1-2-27-5-6-28-4-3-14(23)31-11-7-13(30-12(11)8-29-32(24,25)26)22-10-21-15-16(18)19-9-20-17(15)22/h9-13H,2-8H2,1H3,(H2,18,19,20)(H2,24,25,26)/t11-,12+,13+/m0/s1 | 定義日: | 2019-03-14 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | [(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 3-(2-ethoxyethoxy)propanoate |
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| AW9 | 表記: | (2Z)-4-methoxy-4-oxobut-2-enoic acid | 組成式: | C5 H6 O4 | SMILES: | O=C(O)C=C/C(OC)=O | InChi: | InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7) | 定義日: | 2018-11-27 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | (2Z)-4-methoxy-4-oxobut-2-enoic acid |
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| B0U | 表記: | 3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid | 組成式: | C9 H19 N O5 | SMILES: | NCCOCCOCCOCCC(O)=O | InChi: | InChI=1S/C9H19NO5/c10-2-4-14-6-8-15-7-5-13-3-1-9(11)12/h1-8,10H2,(H,11,12) | 定義日: | 2018-12-27 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | 3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid |
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| HDQ | 表記: | 3-[(3~{S},4~{R})-4-azanyl-4-carboxy-1-[[(2~{S})-piperidin-2-yl]methyl]pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide | 組成式: | C14 H29 B N3 O5 | SMILES: | N[C]1(CN(C[CH]2CCCCN2)C[CH]1CCC[B-](O)(O)O)C(O)=O | InChi: | InChI=1S/C14H29BN3O5/c16-14(13(19)20)10-18(9-12-5-1-2-7-17-12)8-11(14)4-3-6-15(21,22)23/h11-12,17,21-23H,1-10,16H2,(H,19,20)/q-1/t11-,12-,14-/m0/s1 | 定義日: | 2018-12-04 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | 3-[(3~{S},4~{R})-4-azanyl-4-carboxy-1-[[(2~{S})-piperidin-2-yl]methyl]pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide |
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| HE8 | 表記: | 3-[(3~{S},4~{R})-4-azanyl-4-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide | 組成式: | C8 H18 B N2 O5 | SMILES: | N[C]1(CNC[CH]1CCC[B-](O)(O)O)C(O)=O | InChi: | InChI=1S/C8H18BN2O5/c10-8(7(12)13)5-11-4-6(8)2-1-3-9(14,15)16/h6,11,14-16H,1-5,10H2,(H,12,13)/q-1/t6-,8-/m0/s1 | 定義日: | 2018-12-04 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | 3-[(3~{S},4~{R})-4-azanyl-4-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide |
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| C6R | 表記: | N-[3-[(4S,5R)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide | 組成式: | C23 H21 F2 N5 O2 S | SMILES: | C[C]1(N=C(N)SC[CH]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F | InChi: | InChI=1S/C23H21F2N5O2S/c1-23(17(12-33-22(26)30-23)14-5-3-2-4-6-14)16-9-15(7-8-18(16)25)29-21(31)19-10-28-20(11-27-19)32-13-24/h2-11,17H,12-13H2,1H3,(H2,26,30)(H,29,31)/t17-,23-/m1/s1 | 定義日: | 2019-04-11 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | ~{N}-[3-[(4~{S},5~{R})-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide |
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| C6U | 表記: | N-[3-[(4S)-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide | 組成式: | C17 H16 Cl F N4 O S | SMILES: | C[C]1(CCSC(=N1)N)c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F | InChi: | InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1 | 定義日: | 2019-04-11 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | ~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide |
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| C7O | 表記: | N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide | 組成式: | C21 H23 F2 N5 O4 S2 | SMILES: | C[C]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F | InChi: | InChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1 | 定義日: | 2019-04-12 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | ~{N}-[3-[(5~{R})-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide |
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| C7X | 表記: | N-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide | 組成式: | C23 H21 F2 N5 O2 S | SMILES: | C[C]1(N=C(N)SC[CH]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F | InChi: | InChI=1S/C23H21F2N5O2S/c1-23(17(12-33-22(26)30-23)14-5-3-2-4-6-14)16-9-15(7-8-18(16)25)29-21(31)19-10-28-20(11-27-19)32-13-24/h2-11,17H,12-13H2,1H3,(H2,26,30)(H,29,31)/t17-,23+/m0/s1 | 定義日: | 2019-04-12 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | ~{N}-[3-[(4~{S},5~{S})-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide |
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| JQ8 | 表記: | phenylpropiolic acid | 組成式: | C9 H6 O2 | SMILES: | OC(=O)C#Cc1ccccc1 | InChi: | InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) | 定義日: | 2019-03-18 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 | 識別子(ID): | 3-phenylprop-2-ynoic acid |
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| JQH | 表記: | prFMN cofactor and phenylpropiolic acid adduct | 組成式: | C30 H35 N4 O9 P | SMILES: | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C]34[N]5[CH](CC(C)(C)c(c1C)c25)C=C4c6ccccc6 | InChi: | InChI=1S/C30H35N4O9P/c1-15-10-20-24-23(16(15)2)29(3,4)12-18-11-19(17-8-6-5-7-9-17)30(34(18)24)26(31-28(39)32-27(30)38)33(20)13-21(35)25(37)22(36)14-43-44(40,41)42/h5-11,18,21-22,25,35-37H,12-14H2,1-4H3,(H,32,38,39)(H2,40,41,42)/t18-,21+,22-,25+,30+/m1/s1 | 定義日: | 2019-03-20 | 最終更新日: | 2019-08-23 | 公開日: | 2019-08-28 |
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| J2J | 表記: | 5'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphoryl]adenosine | 組成式: | C17 H18 N5 O10 P | SMILES: | c2nc1n(cnc1c(n2)N)C3OC(C(C3O)O)COP(=O)(OC(c4cccc(c4O)O)=O)O | InChi: | InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1 | 定義日: | 2018-08-03 | 最終更新日: | 2019-08-16 | 公開日: | 2019-08-21 | 識別子(ID): | 5'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphoryl]adenosine |
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| J4J | 表記: | 2-[(2-nitrophenyl)sulfanyl]acetohydrazide | 組成式: | C8 H9 N3 O3 S | SMILES: | O=[N+](c1ccccc1SCC(NN)=O)[O-] | InChi: | InChI=1S/C8H9N3O3S/c9-10-8(12)5-15-7-4-2-1-3-6(7)11(13)14/h1-4H,5,9H2,(H,10,12) | 定義日: | 2018-08-09 | 最終更新日: | 2019-08-16 | 公開日: | 2019-08-21 | 識別子(ID): | 2-[(2-nitrophenyl)sulfanyl]acetohydrazide |
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| 5XR | 表記: | 2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid | 組成式: | C7 H11 N O7 | SMILES: | O=C(O)CC(NC(O)CC=O)(C(O)=O)O | InChi: | InChI=1S/C7H11NO7/c9-2-1-4(10)8-7(15,6(13)14)3-5(11)12/h2,4,8,10,15H,1,3H2,(H,11,12)(H,13,14)/t4-,7+/m0/s1 | 定義日: | 2015-12-23 | 最終更新日: | 2019-08-16 | 公開日: | 2019-08-21 | 識別子(ID): | 2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid |
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| 5XW | 表記: | (2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid | 組成式: | C7 H9 N O6 | SMILES: | O[CH](CC=O)N=C(CC(O)=O)C(O)=O | InChi: | InChI=1S/C7H9NO6/c9-2-1-5(10)8-4(7(13)14)3-6(11)12/h2,5,10H,1,3H2,(H,11,12)(H,13,14)/b8-4-/t5-/m1/s1 | 定義日: | 2015-12-28 | 最終更新日: | 2019-08-16 | 公開日: | 2019-08-21 | 識別子(ID): | (2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid |
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| E0H | 表記: | 5-(3,4-dichlorophenyl)furan-2-carboxylic acid | 組成式: | C11 H6 Cl2 O3 | SMILES: | OC(=O)c1oc(cc1)c2ccc(Cl)c(Cl)c2 | InChi: | InChI=1S/C11H6Cl2O3/c12-7-2-1-6(5-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15) | 定義日: | 2018-02-08 | 最終更新日: | 2019-08-16 | 公開日: | 2019-08-21 | 識別子(ID): | 5-(3,4-dichlorophenyl)furan-2-carboxylic acid |
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| E0N | 表記: | (2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid | 組成式: | C18 H23 Cl N2 O3 | SMILES: | CN1[CH](Cc2cc(Cl)ccc12)C(=O)N[CH](C3CCCCC3)C(O)=O | InChi: | InChI=1S/C18H23ClN2O3/c1-21-14-8-7-13(19)9-12(14)10-15(21)17(22)20-16(18(23)24)11-5-3-2-4-6-11/h7-9,11,15-16H,2-6,10H2,1H3,(H,20,22)(H,23,24)/t15-,16-/m1/s1 | 定義日: | 2018-02-08 | 最終更新日: | 2019-08-16 | 公開日: | 2019-08-21 | 識別子(ID): | (2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid |
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| E0Q | 表記: | 2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid | 組成式: | C12 H12 Cl N O4 | SMILES: | Cc1cc2OCC(=O)N(CC(O)=O)c2c(C)c1Cl | InChi: | InChI=1S/C12H12ClNO4/c1-6-3-8-12(7(2)11(6)13)14(4-10(16)17)9(15)5-18-8/h3H,4-5H2,1-2H3,(H,16,17) | 定義日: | 2018-02-08 | 最終更新日: | 2019-08-16 | 公開日: | 2019-08-21 | 識別子(ID): | 2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid |
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| E0T | 表記: | 5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid | 組成式: | C11 H6 Cl2 O3 | SMILES: | OC(=O)c1oc(cc1)c2cccc(Cl)c2Cl | InChi: | InChI=1S/C11H6Cl2O3/c12-7-3-1-2-6(10(7)13)8-4-5-9(16-8)11(14)15/h1-5H,(H,14,15) | 定義日: | 2018-02-08 | 最終更新日: | 2019-08-16 | 公開日: | 2019-08-21 | 識別子(ID): | 5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid |
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