| XGN | 表記: | 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one | 組成式: | C29 H34 F N3 O5 | SMILES: | CN1C=C(C(=CC1=O)NCC(=O)N2CCOCC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O | InChi: | InChI=1S/C29H34FN3O5/c1-18-12-21(30)13-19(2)28(18)38-25-7-6-20(29(3,4)36)14-22(25)23-17-32(5)26(34)15-24(23)31-16-27(35)33-8-10-37-11-9-33/h6-7,12-15,17,31,36H,8-11,16H2,1-5H3 | 定義日: | 2023-11-02 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one |
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| XHE | 表記: | ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide | 組成式: | C28 H32 F N3 O4 | SMILES: | CN1C=C(C(=CC1=O)NCC(=O)NC2CC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O | InChi: | InChI=1S/C28H32FN3O4/c1-16-10-19(29)11-17(2)27(16)36-24-9-6-18(28(3,4)35)12-21(24)22-15-32(5)26(34)13-23(22)30-14-25(33)31-20-7-8-20/h6,9-13,15,20,30,35H,7-8,14H2,1-5H3,(H,31,33) | 定義日: | 2023-11-02 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide |
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| XHN | 表記: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide | 組成式: | C31 H38 F N3 O5 | SMILES: | CN1C=C(C(=CC1=O)NCC(=O)N[CH]2CC[CH](O)CC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O | InChi: | InChI=1S/C31H38FN3O5/c1-18-12-21(32)13-19(2)30(18)40-27-11-6-20(31(3,4)39)14-24(27)25-17-35(5)29(38)15-26(25)33-16-28(37)34-22-7-9-23(36)10-8-22/h6,11-15,17,22-23,33,36,39H,7-10,16H2,1-5H3,(H,34,37)/t22-,23- | 定義日: | 2023-11-02 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide |
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| YLN | 表記: | bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide | 組成式: | C10 H10 B F6 N4 O2 | SMILES: | Cn1nc(cc1[B-](O)(O)c2cc(nn2C)C(F)(F)F)C(F)(F)F | InChi: | InChI=1S/C10H10BF6N4O2/c1-20-7(3-5(18-20)9(12,13)14)11(22,23)8-4-6(10(15,16)17)19-21(8)2/h3-4,22-23H,1-2H3/q-1 | 定義日: | 2023-06-19 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide |
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| YLZ | 表記: | [(2~{R})-2,3-bis(oxidanyl)propoxy]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]borinic acid | 組成式: | C8 H12 B F3 N2 O4 | SMILES: | Cn1nc(cc1B(O)OC[CH](O)CO)C(F)(F)F | InChi: | InChI=1S/C8H12BF3N2O4/c1-14-7(2-6(13-14)8(10,11)12)9(17)18-4-5(16)3-15/h2,5,15-17H,3-4H2,1H3 | 定義日: | 2023-06-19 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | [(2~{R})-2,3-bis(oxidanyl)propoxy]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]borinic acid |
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| Y45 | 表記: | Agrocinopine D-like (C2-C2 linked; with two alpha-D-glucopyranoses) | 組成式: | C12 H23 O14 P | SMILES: | OC[CH]1O[CH](O)[CH](O[P](O)(=O)O[CH]2[CH](O)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH]1O | InChi: | InChI=1S/C12H23O14P/c13-1-3-5(15)7(17)9(11(19)23-3)25-27(21,22)26-10-8(18)6(16)4(2-14)24-12(10)20/h3-20H,1-2H2,(H,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1 | 別名: | Agrocinopine D-like | 定義日: | 2023-06-09 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | bis[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate |
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| YMK | 表記: | (2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol | 組成式: | C13 H15 B F6 N4 O3 | SMILES: | Cn1nc(cc1B(OC[CH](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F | InChi: | InChI=1S/C13H15BF6N4O3/c1-23-10(3-8(21-23)12(15,16)17)14(27-6-7(26)5-25)11-4-9(13(18,19)20)22-24(11)2/h3-4,7,25-26H,5-6H2,1-2H3/t7-/m1/s1 | 定義日: | 2023-06-19 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | (2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol |
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| Y4H | 表記: | Agrocinopine D-like (C2-C2 linked; with an alpha and beta-D-glucopyranose) | 組成式: | C12 H23 O14 P | SMILES: | OC[CH]1O[CH](O)[CH](O[P](O)(=O)O[CH]2[CH](O)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH]1O | InChi: | InChI=1S/C12H23O14P/c13-1-3-5(15)7(17)9(11(19)23-3)25-27(21,22)26-10-8(18)6(16)4(2-14)24-12(10)20/h3-20H,1-2H2,(H,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1 | 別名: | Agrocinopine D-like | 定義日: | 2023-06-09 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate |
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| Y8X | 表記: | (2S)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one | 組成式: | C15 H13 Cl N2 O | SMILES: | Cc1cccc(c1)C1Nc2cccc(Cl)c2C(=O)N1 | InChi: | InChI=1S/C15H13ClN2O/c1-9-4-2-5-10(8-9)14-17-12-7-3-6-11(16)13(12)15(19)18-14/h2-8,14,17H,1H3,(H,18,19)/t14-/m0/s1 | 定義日: | 2023-01-12 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | (2S)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one |
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| YAT | 表記: | emetine | 組成式: | C29 H40 N2 O4 | SMILES: | COc1cc2CCNC(CC3CC4c5cc(OC)c(OC)cc5CCN4CC3CC)c2cc1OC | InChi: | InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 | 別名: | (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine | 定義日: | 2023-01-20 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | (5S)-6',7',10,11-tetramethoxyemetan |
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| YBE | 表記: | tert-butyl [(1R,4s)-4-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]-1H-benzimidazol-1-yl}cyclohexyl]carbamate | 組成式: | C28 H37 N5 O4 | SMILES: | Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3)n(C3CCC(NC(=O)OC(C)(C)C)CC3)c2cc1 | InChi: | InChI=1S/C28H37N5O4/c1-16-25(17(2)37-32-16)18-9-14-23-22(15-18)31-26(21-7-6-8-24(34)30-21)33(23)20-12-10-19(11-13-20)29-27(35)36-28(3,4)5/h9,14-15,19-21H,6-8,10-13H2,1-5H3,(H,29,35)(H,30,34)/t19-,20+,21-/m0/s1 | 定義日: | 2023-01-23 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | tert-butyl [(1R,4s)-4-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]-1H-benzimidazol-1-yl}cyclohexyl]carbamate |
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| YBO | 表記: | (2P)-2-{5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid | 組成式: | C24 H20 F2 N4 O4 S2 | SMILES: | NS(=O)(=O)c1ccc(cc1F)Cc1c(nn(c2nc(cs2)C(=O)O)c1CC1CC1)c1ccc(F)cc1 | InChi: | InChI=1S/C24H20F2N4O4S2/c25-16-6-4-15(5-7-16)22-17(9-14-3-8-21(18(26)10-14)36(27,33)34)20(11-13-1-2-13)30(29-22)24-28-19(12-35-24)23(31)32/h3-8,10,12-13H,1-2,9,11H2,(H,31,32)(H2,27,33,34) | 定義日: | 2023-01-23 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | (2P)-2-{5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid |
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| JVX | 表記: | N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide | 組成式: | C23 H30 Cl N3 O2 | SMILES: | CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1)C(=O)NC(C)(C)C | InChi: | InChI=1S/C23H30ClN3O2/c1-22(2,3)17-9-11-18(12-10-17)27(19(28)14-24)20(16-8-7-13-25-15-16)21(29)26-23(4,5)6/h7-13,15,20H,14H2,1-6H3,(H,26,29)/t20-/m1/s1 | 定義日: | 2023-08-09 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide |
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| JWI | 表記: | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxypropanamide | 組成式: | C26 H35 N3 O3 | SMILES: | CC(C)(C)c1ccc(cc1)N(C(=O)CCO)C(c1cccnc1)C(=O)NC1CCCCC1 | InChi: | InChI=1S/C26H35N3O3/c1-26(2,3)20-11-13-22(14-12-20)29(23(31)15-17-30)24(19-8-7-16-27-18-19)25(32)28-21-9-5-4-6-10-21/h7-8,11-14,16,18,21,24,30H,4-6,9-10,15,17H2,1-3H3,(H,28,32)/t24-/m1/s1 | 定義日: | 2023-08-09 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxypropanamide |
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| JWO | 表記: | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide | 組成式: | 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 | 定義日: | 2023-08-09 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide |
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| JXL | 表記: | [2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boronic acid | 組成式: | C5 H6 B F3 N2 O2 | SMILES: | Cn1nc(cc1B(O)O)C(F)(F)F | InChi: | InChI=1S/C5H6BF3N2O2/c1-11-4(6(12)13)2-3(10-11)5(7,8)9/h2,12-13H,1H3 | 定義日: | 2023-08-10 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | [2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boronic acid |
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| A1AA6 | 表記: | ethyl (3-chlorophenyl)carbamate | 組成式: | C9 H10 Cl N O2 | SMILES: | Clc1cc(NC(=O)OCC)ccc1 | InChi: | InChI=1S/C9H10ClNO2/c1-2-13-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3,(H,11,12) | 定義日: | 2024-01-04 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | ethyl (3-chlorophenyl)carbamate |
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| A1AA8 | 表記: | 2-(methylsulfanyl)pyridine-3-carboxamide | 組成式: | C7 H8 N2 O S | SMILES: | CSc1ncccc1C(N)=O | InChi: | InChI=1S/C7H8N2OS/c1-11-7-5(6(8)10)3-2-4-9-7/h2-4H,1H3,(H2,8,10) | 定義日: | 2024-01-04 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | 2-(methylsulfanyl)pyridine-3-carboxamide |
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| A1ABA | 表記: | [2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol | 組成式: | C12 H14 F3 N O2 | SMILES: | FC(F)(F)c1cc(CO)c(cc1)N1CCOCC1 | InChi: | InChI=1S/C12H14F3NO2/c13-12(14,15)10-1-2-11(9(7-10)8-17)16-3-5-18-6-4-16/h1-2,7,17H,3-6,8H2 | 定義日: | 2024-01-04 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | [2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol |
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| A1ABB | 表記: | (5P)-5-(furan-2-yl)thiophene-2-carboxylic acid | 組成式: | C9 H6 O3 S | SMILES: | OC(=O)c1ccc(s1)c1occc1 | InChi: | InChI=1S/C9H6O3S/c10-9(11)8-4-3-7(13-8)6-2-1-5-12-6/h1-5H,(H,10,11) | 定義日: | 2024-01-04 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | (5P)-5-(furan-2-yl)thiophene-2-carboxylic acid |
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| A1ABE | 表記: | (3M)-3-(furan-2-yl)benzoic acid | 組成式: | C11 H8 O3 | SMILES: | O=C(O)c1cccc(c1)c1ccco1 | InChi: | InChI=1S/C11H8O3/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1-7H,(H,12,13) | 定義日: | 2024-01-04 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | (3M)-3-(furan-2-yl)benzoic acid |
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| A1ABF | 表記: | 4-[(pyridin-2-yl)oxy]benzonitrile | 組成式: | C12 H8 N2 O | SMILES: | N#Cc1ccc(cc1)Oc1ccccn1 | InChi: | InChI=1S/C12H8N2O/c13-9-10-4-6-11(7-5-10)15-12-3-1-2-8-14-12/h1-8H | 定義日: | 2024-01-04 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | 4-[(pyridin-2-yl)oxy]benzonitrile |
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| A1ABQ | 表記: | (5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine | 組成式: | C10 H11 F N2 S | SMILES: | CC1CN=C(Nc2ccc(F)cc2)S1 | InChi: | InChI=1S/C10H11FN2S/c1-7-6-12-10(14-7)13-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1 | 定義日: | 2024-01-04 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | (5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine |
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| A1ABR | 表記: | (3R)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-carbonitrile | 組成式: | C10 H7 N O2 | SMILES: | O=C1c2ccccc2OCC1C#N | InChi: | InChI=1S/C10H7NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,7H,6H2/t7-/m1/s1 | 定義日: | 2024-01-04 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | (3R)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-carbonitrile |
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| A1ABU | 表記: | 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | 組成式: | C13 H17 N3 O | SMILES: | O=C1NCN(c2ccccc2)C21CCNCC2 | InChi: | InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17) | 定義日: | 2024-01-04 | 最終更新日: | 2024-01-19 | 公開日: | 2024-01-24 | 識別子(ID): | 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one |
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