 | | 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 |
|
 | | 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 |
|
 | | N1V | | 表記: | (8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate | | 組成式: | C28 H35 N O3 S | | SMILES: | c1c(cccc1)C=3C2(C(C(OS(N)(=O)=O)CC2)CC=3CCCCCC)C(=C)c4ccccc4 | | InChi: | InChI=1S/C28H35NO3S/c1-3-4-5-8-17-24-20-25-26(32-33(29,30)31)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20H2,1H3,(H2,29,30,31)/t25-,26-,28-/m0/s1 | | 定義日: | 2019-04-30 | | 最終更新日: | 2019-08-23 | | 公開日: | 2019-08-28 | | 識別子（ID）: | (8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate |
|
 | | N27 | | 表記: | N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide | | 組成式: | C30 H37 N O | | SMILES: | C=C(C21C(C(NC(C)=O)CC1)CC(CCCCCC)=C2c3ccccc3)c4ccccc4 | | InChi: | InChI=1S/C30H37NO/c1-4-5-6-9-18-26-21-27-28(31-23(3)32)19-20-30(27,22(2)24-14-10-7-11-15-24)29(26)25-16-12-8-13-17-25/h7-8,10-17,27-28H,2,4-6,9,18-21H2,1,3H3,(H,31,32)/t27-,28-,30-/m0/s1 | | 定義日: | 2019-04-30 | | 最終更新日: | 2019-08-23 | | 公開日: | 2019-08-28 | | 識別子（ID）: | N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide |
|
 | | N2J | | 表記: | N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]sulfuric diamide | | 組成式: | C28 H36 N2 O2 S | | SMILES: | C3C1C(NS(N)(=O)=O)CCC1(C(=C)c2ccccc2)C(=C3CCCCCC)c4ccccc4 | | InChi: | InChI=1S/C28H36N2O2S/c1-3-4-5-8-17-24-20-25-26(30-33(29,31)32)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,30H,2-5,8,17-20H2,1H3,(H2,29,31,32)/t25-,26-,28-/m0/s1 | | 定義日: | 2019-04-30 | | 最終更新日: | 2019-08-23 | | 公開日: | 2019-08-28 | | 識別子（ID）: | N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]sulfuric diamide |
|
 | | OND | | 表記: | 4-(5-{[(2-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide | | 組成式: | C21 H17 N3 O2 S2 | | SMILES: | C(N)(c4cc3c(c1ccc(s1)C(NCc2c(cccc2)N)=O)cccc3s4)=O | | InChi: | InChI=1S/C21H17N3O2S2/c22-15-6-2-1-4-12(15)11-24-21(26)18-9-8-17(27-18)13-5-3-7-16-14(13)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26) | | 定義日: | 2019-07-01 | | 最終更新日: | 2019-08-23 | | 公開日: | 2019-08-28 | | 識別子（ID）: | 4-(5-{[(2-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide |
|
 | | KKE | | 表記: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea | | 組成式: | C14 H14 B N2 O3 S | | SMILES: | O[B+]1(O)OCc2ccc(NC(=S)Nc3ccccc3)cc12 | | InChi: | InChI=1S/C14H14BN2O3S/c18-15(19)13-8-12(7-6-10(13)9-20-15)17-14(21)16-11-4-2-1-3-5-11/h1-8,18-19H,9H2,(H2,16,17,21)/q+1 | | 定義日: | 2019-06-03 | | 最終更新日: | 2019-08-23 | | 公開日: | 2019-08-28 | | 識別子（ID）: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea |
|
 | | KKH | | 表記: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea | | 組成式: | C14 H14 B N2 O4 | | SMILES: | O[B]1(O)OCc2ccc(NC(=O)Nc3ccccc3)cc12 | | InChi: | InChI=1S/C14H14BN2O4/c18-14(16-11-4-2-1-3-5-11)17-12-7-6-10-9-21-15(19,20)13(10)8-12/h1-8,19-20H,9H2,(H2,16,17,18) | | 定義日: | 2019-06-03 | | 最終更新日: | 2019-08-23 | | 公開日: | 2019-08-28 | | 識別子（ID）: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea |
|
 | | 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 |
|
 | | 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 |
|
 | | JQK | | 表記: | [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-16-(2-phenylethyl)-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]pentyl] dihydrogen phosphate | | 組成式: | C30 H39 N4 O9 P | | SMILES: | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CCc5ccccc5)CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O | | InChi: | InChI=1S/C30H39N4O9P/c1-16-12-20-24-23(17(16)2)30(3,4)13-19(11-10-18-8-6-5-7-9-18)34(24)25-27(31-29(39)32-28(25)38)33(20)14-21(35)26(37)22(36)15-43-44(40,41)42/h5-9,12,19,21-22,26,35-37H,10-11,13-15H2,1-4H3,(H2,40,41,42)(H2,31,32,38,39)/t19-,21+,22-,26+/m1/s1 | | 定義日: | 2019-03-20 | | 最終更新日: | 2019-08-23 | | 公開日: | 2019-08-28 | | 識別子（ID）: | [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-16-(2-phenylethyl)-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]pentyl] dihydrogen phosphate |
|
 | | JQQ | | 表記: | [(2~{R},3~{S},4~{S})-5-[(16~{S})-16-[(1~{S})-1-fluoranyl-2-phenyl-ethyl]-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate | | 組成式: | C30 H38 F N4 O9 P | | SMILES: | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)[CH](F)Cc5ccccc5)C(=O)NC(=N3)O | | InChi: | InChI=1S/C30H38FN4O9P/c1-15-10-19-24-23(16(15)2)30(3,4)12-20(18(31)11-17-8-6-5-7-9-17)35(24)25-27(32-29(40)33-28(25)39)34(19)13-21(36)26(38)22(37)14-44-45(41,42)43/h5-10,18,20-22,26,36-38H,11-14H2,1-4H3,(H2,41,42,43)(H2,32,33,39,40)/t18-,20-,21-,22+,26-/m0/s1 | | 定義日: | 2019-03-20 | | 最終更新日: | 2019-08-23 | | 公開日: | 2019-08-28 | | 識別子（ID）: | [(2~{R},3~{S},4~{S})-5-[(16~{S})-16-[(1~{S})-1-fluoranyl-2-phenyl-ethyl]-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate |
|
 | | JQZ | | 表記: | prFMN cofactor and phenylpropiolic acid | | 組成式: | C31 H36 N4 O11 P | | SMILES: | Cc1cc2c3c(c1C)C(C)(C)C[CH]4C(=C(c5ccccc5)[c]6(C(=O)NC(=O)Nc6[n]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)[n]34)C(O)=O | | InChi: | InChI=1S/C31H36N4O11P/c1-14-10-17-24-22(15(14)2)30(3,4)11-18-21(26(39)40)23(16-8-6-5-7-9-16)31(35(18)24)27(32-29(42)33-28(31)41)34(17)12-19(36)25(38)20(37)13-46-47(43,44)45/h5-10,18-20,25,36-38H,11-13H2,1-4H3,(H,39,40)(H2,43,44,45)(H2,32,33,41,42)/t18-,19-,20+,25-/m0/s1 | | 定義日: | 2019-03-21 | | 最終更新日: | 2019-08-23 | | 公開日: | 2019-08-28 |
|
 | | JRH | | 表記: | prFMN cofactor and crotonic acid adduct | | 組成式: | C25 H35 N4 O9 P | | SMILES: | C[CH]1C[CH]2CC(C)(C)c3c(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C5=NC(=O)NC(=O)[C]15[N]2c34 | | InChi: | InChI=1S/C25H35N4O9P/c1-11-6-15-19-18(13(11)3)24(4,5)8-14-7-12(2)25(29(14)19)21(26-23(34)27-22(25)33)28(15)9-16(30)20(32)17(31)10-38-39(35,36)37/h6,12,14,16-17,20,30-32H,7-10H2,1-5H3,(H,27,33,34)(H2,35,36,37)/t12-,14-,16+,17-,20+,25+/m1/s1 | | 定義日: | 2019-03-21 | | 最終更新日: | 2019-08-23 | | 公開日: | 2019-08-28 |
|
 | | JRK | | 表記: | prFMN cofactor and butynoic acid adduct | | 組成式: | C26 H33 N4 O11 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(=C4C)C(O)=O | | InChi: | InChI=1S/C26H33N4O11P/c1-10-6-13-19-18(11(10)2)25(4,5)7-14-17(21(34)35)12(3)26(30(14)19)22(27-24(37)28-23(26)36)29(13)8-15(31)20(33)16(32)9-41-42(38,39)40/h6,14-16,20,31-33H,7-9H2,1-5H3,(H,34,35)(H,28,36,37)(H2,38,39,40)/t14-,15-,16+,20-,26-/m0/s1 | | 定義日: | 2019-03-21 | | 最終更新日: | 2019-08-23 | | 公開日: | 2019-08-28 |
|
 | | JRN | | 表記: | prFMN cofactor and pentafluorocinnamic acid adduct | | 組成式: | C30 H34 F5 N4 O9 P | | SMILES: | Cc1cc2c3c(c1C)C(C)(C)C[CH](CCc4c(F)c(F)c(F)c(F)c4F)[n+]3c5C(=O)NC(=O)Nc5[n+]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O | | InChi: | InChI=1S/C30H32F5N4O9P/c1-11-7-15-24-18(12(11)2)30(3,4)8-13(5-6-14-19(31)21(33)23(35)22(34)20(14)32)39(24)25-27(36-29(44)37-28(25)43)38(15)9-16(40)26(42)17(41)10-48-49(45,46)47/h7,13,16-17,26,40-42H,5-6,8-10H2,1-4H3,(H2-,37,43,44,45,46,47)/p+2/t13-,16+,17-,26+/m1/s1 | | 定義日: | 2019-03-21 | | 最終更新日: | 2019-08-23 | | 公開日: | 2019-08-28 | | 識別子（ID）: | [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-16-[2-[2,3,4,5,6-pentakis(fluoranyl)phenyl]ethyl]-4,6-diaza-1,8-diazoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,7,9,11,13(17)-pentaen-8-yl]pentyl] dihydrogen phosphate |
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 | | JSH | | 表記: | prFMN cofactor and cinnamic acid adduct | | 組成式: | C30 H37 N4 O9 P | | SMILES: | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C]34[CH](C[CH]5CC(C)(C)c(c1C)c2[N]45)c6ccccc6 | | InChi: | InChI=1S/C30H37N4O9P/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/h5-10,18-19,21-22,25,35-37H,11-14H2,1-4H3,(H,32,38,39)(H2,40,41,42)/t18-,19+,21+,22-,25+,30+/m1/s1 | | 定義日: | 2019-03-22 | | 最終更新日: | 2019-08-23 | | 公開日: | 2019-08-28 |
|
 | | JUQ | | 表記: | (1~{S},2~{S})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid | | 組成式: | C24 H23 N3 O4 | | SMILES: | COc1nc(ncc1N(CC2CC2)c3cccc4ccccc34)C(=O)[CH]5C[CH]5C(O)=O | | InChi: | InChI=1S/C24H23N3O4/c1-31-23-20(12-25-22(26-23)21(28)17-11-18(17)24(29)30)27(13-14-9-10-14)19-8-4-6-15-5-2-3-7-16(15)19/h2-8,12,14,17-18H,9-11,13H2,1H3,(H,29,30)/t17-,18-/m0/s1 | | 定義日: | 2019-03-29 | | 最終更新日: | 2019-08-23 | | 公開日: | 2019-08-28 | | 識別子（ID）: | (1~{S},2~{S})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid |
|
 | | 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 |
|
 | | 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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 | | 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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 | | 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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