| Y47 | 表記: | 4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide | 組成式: | C17 H20 N4 O3 | SMILES: | N1(CCN(CC1)C(NCc2cnccc2)=O)C(c3ccc(C)o3)=O | InChi: | InChI=1S/C17H20N4O3/c1-13-4-5-15(24-13)16(22)20-7-9-21(10-8-20)17(23)19-12-14-3-2-6-18-11-14/h2-6,11H,7-10,12H2,1H3,(H,19,23) | 定義日: | 2021-02-03 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | 4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide |
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| Y4D | 表記: | (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | 組成式: | C24 H41 N3 O8 S | SMILES: | CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O | InChi: | InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19-,20-,23+/m0/s1 | 定義日: | 2021-02-03 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (1~{R},2~{S})-2-[[(2~{S})-2-[[(1~{S},5~{R})-3-bicyclo[3.3.1]nonanyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
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| Y4J | 表記: | (1R,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | 組成式: | C24 H39 N3 O8 S | SMILES: | N(C(=O)C(CC(C)C)NC(OCC1CC2CC(C1)CC=C2)=O)C(CC3C(NCC3)=O)C(O)S(=O)(O)=O | InChi: | InChI=1S/C24H39N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h3-4,14-20,23,30H,5-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19-,20-,23+/m0/s1 | 定義日: | 2021-02-03 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (1R,2S)-2-{[N-({[(1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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| Y4P | 表記: | (1R,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | 組成式: | C22 H37 N3 O8 S | SMILES: | CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC[CH]1C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O | InChi: | InChI=1S/C22H37N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h12-18,21,28H,3-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,14+,15-,16+,17-,18-,21+/m0/s1 | 定義日: | 2021-02-03 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (2~{S})-2-[[(2~{S})-2-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
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| Y4V | 表記: | (1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | 組成式: | C25 H41 N3 O8 S | SMILES: | C(NC(C(NC(CC1C(=O)NCC1)CO)=O)CC(C)C)(=O)OCC24CC3CC(CC(C2)C3)C4 | InChi: | InChI=1S/C25H41N3O8S/c1-14(2)5-19(22(30)27-20(23(31)37(33,34)35)9-18-3-4-26-21(18)29)28-24(32)36-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h14-20,23,31H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,16+,17-,18-,19-,20-,23+,25-/m0/s1 | 定義日: | 2021-02-03 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methoxy}carbonyl)-L-leucinamide |
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| Y51 | 表記: | (1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | 組成式: | C22 H35 N3 O8 S | SMILES: | CC(C)C[CH](NC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O | InChi: | InChI=1S/C22H35N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h3-4,12-18,21,28H,5-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,14+,15-,16+,17-,18-,21+/m0/s1 | 定義日: | 2021-02-03 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (2~{S})-2-[[(2~{S})-2-[[(1~{S},2~{S},4~{S})-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
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| Y5S | 表記: | (1S,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | 組成式: | C24 H41 N3 O8 S | SMILES: | CC(CC(C(=O)NC(C(O)S(=O)(=O)O)CC1CCNC1=O)NC(OCC3CC2CCCC(C2)C3)=O)C | InChi: | InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19-,20-,23-/m0/s1 | 定義日: | 2021-02-04 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (1S,2S)-2-{[N-({[(3-endo)-bicyclo[3.3.1]nonan-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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| Y64 | 表記: | (1S,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | 組成式: | C24 H39 N3 O8 S | SMILES: | CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O | InChi: | InChI=1S/C24H39N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h3-4,14-20,23,30H,5-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19-,20-,23-/m0/s1 | 定義日: | 2021-02-08 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (2~{S})-2-[[(2~{S})-2-[[(1~{R},3~{R},5~{S})-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
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| Y71 | 表記: | (1S,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | 組成式: | C22 H35 N3 O8 S | SMILES: | CC(C)C[CH](NC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O | InChi: | InChI=1S/C22H35N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h3-4,12-18,21,28H,5-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,14+,15-,16+,17-,18-,21-/m0/s1 | 定義日: | 2021-02-08 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (2~{S})-2-[[(2~{S})-2-[[(1~{S},2~{S},4~{S})-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
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| Y7G | 表記: | (1S,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | 組成式: | C22 H37 N3 O8 S | SMILES: | CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC[CH]1C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O | InChi: | InChI=1S/C22H37N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h12-18,21,28H,3-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,14+,15-,16+,17-,18-,21-/m0/s1 | 定義日: | 2021-02-09 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (2~{S})-2-[[(2~{S})-2-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
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| Y7M | 表記: | (1S,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | 組成式: | C25 H41 N3 O8 S | SMILES: | CC(C)C[CH](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=O | InChi: | InChI=1S/C25H41N3O8S/c1-14(2)5-19(22(30)27-20(23(31)37(33,34)35)9-18-3-4-26-21(18)29)28-24(32)36-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h14-20,23,31H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,16+,17-,18-,19-,20-,23-,25-/m0/s1 | 定義日: | 2021-02-09 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (2~{S})-2-[[(2~{S})-2-(1-adamantylmethoxycarbonylamino)-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
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| XB1 | 表記: | N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea | 組成式: | C17 H27 N7 O3 S2 | SMILES: | C(CCSc2nc1C(=O)N(C(N(c1n2)C)=O)C)NC(NCCN3CCOCC3)=S | InChi: | InChI=1S/C17H27N7O3S2/c1-22-13-12(14(25)23(2)17(22)26)20-16(21-13)29-11-3-4-18-15(28)19-5-6-24-7-9-27-10-8-24/h3-11H2,1-2H3,(H,20,21)(H2,18,19,28) | 定義日: | 2020-12-08 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea |
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| Y8S | 表記: | (1R,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | 組成式: | C24 H39 N3 O8 S | SMILES: | CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O | InChi: | InChI=1S/C24H39N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h3-4,14-20,23,30H,5-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17+,18-,19-,20-,23+/m0/s1 | 定義日: | 2021-02-10 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (2~{S})-2-[[(2~{S})-2-[[(1~{R},3~{S},5~{S})-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
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| Y8V | 表記: | (1S,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | 組成式: | C24 H39 N3 O8 S | SMILES: | CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O | InChi: | InChI=1S/C24H39N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h3-4,14-20,23,30H,5-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17+,18-,19-,20-,23-/m0/s1 | 定義日: | 2021-02-10 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (1~{S},2~{S})-2-[[(2~{S})-2-[[(1~{R},3~{S},5~{S})-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
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| Y8Y | 表記: | (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | 組成式: | C24 H41 N3 O8 S | SMILES: | CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O | InChi: | InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17+,18-,19-,20-,23+/m0/s1 | 定義日: | 2021-02-10 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (2~{S})-2-[[(2~{S})-2-[[(1~{R},5~{S})-3-bicyclo[3.3.1]nonanyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
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| Y91 | 表記: | (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | 組成式: | C24 H41 N3 O8 S | SMILES: | CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O | InChi: | InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17+,18-,19-,20-,23-/m0/s1 | 定義日: | 2021-02-10 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (2~{S})-2-[[(2~{S})-2-[[(1~{R},5~{S})-3-bicyclo[3.3.1]nonanyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
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| XYJ | 表記: | 3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]-N-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide | 組成式: | C16 H24 N6 O6 S2 | SMILES: | C(NS(CCN1CCOCC1)(=O)=O)(CCSc3nc2c(C(N(C(N2C)=O)C)=O)n3)=O | InChi: | InChI=1S/C16H24N6O6S2/c1-20-13-12(14(24)21(2)16(20)25)17-15(18-13)29-9-3-11(23)19-30(26,27)10-6-22-4-7-28-8-5-22/h3-10H2,1-2H3,(H,17,18)(H,19,23) | 定義日: | 2021-01-20 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | 3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]-N-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide |
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| XZS | 表記: | N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide | 組成式: | C27 H33 F3 N6 O2 S | SMILES: | c2c(cc(c(C1CCN(CC1)C)c2F)F)Nc3nc(c(C)cn3)Nc4ccc(F)c(NS(C(C)(C)C)(=O)=O)c4 | InChi: | InChI=1S/C27H33F3N6O2S/c1-16-15-31-26(33-19-12-21(29)24(22(30)13-19)17-8-10-36(5)11-9-17)34-25(16)32-18-6-7-20(28)23(14-18)35-39(37,38)27(2,3)4/h6-7,12-15,17,35H,8-11H2,1-5H3,(H2,31,32,33,34) | 定義日: | 2021-01-22 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide |
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| XZV | 表記: | 4-(5-chlorofuran-2-carbonyl)-N-(cyclopropylmethyl)piperazine-1-carboxamide | 組成式: | C14 H18 Cl N3 O3 | SMILES: | N2(CCN(C(c1ccc(Cl)o1)=O)CC2)C(NCC3CC3)=O | InChi: | InChI=1S/C14H18ClN3O3/c15-12-4-3-11(21-12)13(19)17-5-7-18(8-6-17)14(20)16-9-10-1-2-10/h3-4,10H,1-2,5-9H2,(H,16,20) | 定義日: | 2021-01-25 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | 4-(5-chlorofuran-2-carbonyl)-N-(cyclopropylmethyl)piperazine-1-carboxamide |
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| XZY | 表記: | 4-(5-chlorofuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide | 組成式: | C12 H13 Cl F3 N3 O3 | SMILES: | N(CC(F)(F)F)C(N2CCN(C(=O)c1ccc(Cl)o1)CC2)=O | InChi: | InChI=1S/C12H13ClF3N3O3/c13-9-2-1-8(22-9)10(20)18-3-5-19(6-4-18)11(21)17-7-12(14,15)16/h1-2H,3-7H2,(H,17,21) | 定義日: | 2021-01-25 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | 4-(5-chlorofuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide |
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| LXY | 表記: | (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide | 組成式: | C24 H19 F8 N5 O3 S | SMILES: | CC3N(C(C(NCc2cc(c1cnc(C(F)(F)F)nc1)ncc2C(F)(F)F)=O)CC3F)S(c4ccc(cc4)F)(=O)=O | InChi: | InChI=1S/C24H19F8N5O3S/c1-12-18(26)7-20(37(12)41(39,40)16-4-2-15(25)3-5-16)21(38)34-8-13-6-19(33-11-17(13)23(27,28)29)14-9-35-22(36-10-14)24(30,31)32/h2-6,9-12,18,20H,7-8H2,1H3,(H,34,38)/t12-,18+,20-/m0/s1 | 定義日: | 2020-04-13 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (4R,5S)-4-fluoro-1-[(4-fluorophenyl)sulfonyl]-5-methyl-N-({5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl}methyl)-L-prolinamide |
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| NWS | 表記: | Moco-AMP | 組成式: | C20 H26 Mo N10 O15 P2 S2 | SMILES: | NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C7=C3S[Mo](O)(O)(=O)S7)C(=O)N1 | InChi: | InChI=1S/C20H26N10O12P2S2.Mo.2H2O.O/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15 | 定義日: | 2018-12-03 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 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] [(1~{R},10~{R},16~{R})-5-azanyl-13,13-bis(oxidanyl)-7,13-bis(oxidanylidene)-17-oxa-12,14-dithia-2,4,6,9-tetraza-13$l^{6}-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methyl hydrogen phosphate |
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| O5Z | 表記: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide | 組成式: | C19 H22 Br N3 O3 | SMILES: | N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3oc(Br)cc3 | InChi: | InChI=1S/C19H22BrN3O3/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1 | 定義日: | 2020-02-10 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide |
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| RG4 | 表記: | (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile | 組成式: | C17 H18 N6 | SMILES: | c4(c1ncnc2nccc12)cnn(C(CC#N)C3CCCC3)c4 | InChi: | InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m0/s1 | 定義日: | 2020-02-12 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile |
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| RV2 | 表記: | 5-Chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid | 組成式: | C19 H13 Cl N2 O5 | SMILES: | OC(=O)c1cc(Cl)ccc1NC(=O)C(=O)Nc2cccc(c2)c3cocc3 | InChi: | InChI=1S/C19H13ClN2O5/c20-13-4-5-16(15(9-13)19(25)26)22-18(24)17(23)21-14-3-1-2-11(8-14)12-6-7-27-10-12/h1-10H,(H,21,23)(H,22,24)(H,25,26) | 別名: | 5-chloranyl-2-[[2-[[3-(furan-3-yl)phenyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoic acid | 定義日: | 2020-10-21 | 最終更新日: | 2021-02-12 | 公開日: | 2021-02-17 | 識別子(ID): | 5-chloranyl-2-[[2-[[3-(furan-3-yl)phenyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoic acid |
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