 | LJ7 | 表記: | N-[(4-fluorophenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide | 組成式: | C14 H16 F N3 O | SMILES: | n1(nc(cc1)C(NCc2ccc(cc2)F)=O)C(C)C | InChi: | InChI=1S/C14H16FN3O/c1-10(2)18-8-7-13(17-18)14(19)16-9-11-3-5-12(15)6-4-11/h3-8,10H,9H2,1-2H3,(H,16,19) | 定義日: | 2019-02-22 | 最終更新日: | 2019-05-03 | 公開日: | 2019-05-08 | 識別子(ID): | N-[(4-fluorophenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide |
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 | LJA | 表記: | N-[3-(carbamoylamino)phenyl]acetamide | 組成式: | C9 H11 N3 O2 | SMILES: | N(C(C)=O)c1cccc(c1)NC(N)=O | InChi: | InChI=1S/C9H11N3O2/c1-6(13)11-7-3-2-4-8(5-7)12-9(10)14/h2-5H,1H3,(H,11,13)(H3,10,12,14) | 定義日: | 2019-02-22 | 最終更新日: | 2019-05-03 | 公開日: | 2019-05-08 | 識別子(ID): | N-[3-(carbamoylamino)phenyl]acetamide |
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 | LJD | 表記: | N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide | 組成式: | C12 H12 Cl N3 O | SMILES: | n1(cc(cn1)C(NCc2ccc(Cl)cc2)=O)C | InChi: | InChI=1S/C12H12ClN3O/c1-16-8-10(7-15-16)12(17)14-6-9-2-4-11(13)5-3-9/h2-5,7-8H,6H2,1H3,(H,14,17) | 定義日: | 2019-02-22 | 最終更新日: | 2019-05-03 | 公開日: | 2019-05-08 | 識別子(ID): | N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide |
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 | LJM | 表記: | 5-ethyl-N-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxamide | 組成式: | C13 H13 F N2 O S | SMILES: | n2c(C(NCc1ccc(F)cc1)=O)sc(c2)CC | InChi: | InChI=1S/C13H13FN2OS/c1-2-11-8-16-13(18-11)12(17)15-7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,17) | 定義日: | 2019-02-22 | 最終更新日: | 2019-05-03 | 公開日: | 2019-05-08 | 識別子(ID): | 5-ethyl-N-[(4-fluorophenyl)methyl]-1,3-thiazole-2-carboxamide |
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 | MHG | 表記: | 2-methyl, 7-(3-methyl-pentane), guanosine-5'-monophosphate | 組成式: | C17 H30 N5 O8 P | SMILES: | CC[CH](C)CCN1CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)NC | InChi: | InChI=1S/C17H30N5O8P/c1-4-9(2)5-6-21-8-22(14-11(21)15(25)20-17(18-3)19-14)16-13(24)12(23)10(30-16)7-29-31(26,27)28/h9-10,12-13,16,23-24H,4-8H2,1-3H3,(H2,26,27,28)(H2,18,19,20,25)/t9-,10+,12+,13+,16+/m0/s1 | 定義日: | 2017-09-25 | 最終更新日: | 2019-05-03 | 公開日: | 2018-01-24 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-5-[2-(methylamino)-7-[(3~{S})-3-methylpentyl]-6-oxidanylidene-1,8-dihydropurin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | EWE | 表記: | [(2~{S})-3-(1~{H}-indol-3-yl)-1-[(2~{E})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]-1-oxidanylidene-propan-2-yl]azanium | 組成式: | C19 H23 N5 O6 P | SMILES: | Cc1ncc(CO[P](O)(O)=O)c(C=NNC(=O)[CH]([NH3+])Cc2c[nH]c3ccccc23)c1O | InChi: | InChI=1S/C19H22N5O6P/c1-11-18(25)15(13(8-21-11)10-30-31(27,28)29)9-23-24-19(26)16(20)6-12-7-22-17-5-3-2-4-14(12)17/h2-5,7-9,16,22,25H,6,10,20H2,1H3,(H,24,26)(H2,27,28,29)/p+1/b23-9+/t16-/m0/s1 | 定義日: | 2018-04-27 | 最終更新日: | 2019-05-03 | 公開日: | 2019-05-08 | 識別子(ID): | [(2~{S})-3-(1~{H}-indol-3-yl)-1-[(2~{E})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]-1-oxidanylidene-propan-2-yl]azanium |
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 | EX5 | 表記: | Jerantinine B | 組成式: | C24 H28 N2 O6 | SMILES: | CC[C]12CC(=C3Nc4cc(OC)c(OC(C)=O)cc4[C]35CCN(C[CH]6O[CH]16)[CH]25)C(=O)OC | InChi: | InChI=1S/C24H28N2O6/c1-5-23-10-13(21(28)30-4)19-24(6-7-26(22(23)24)11-18-20(23)32-18)14-8-17(31-12(2)27)16(29-3)9-15(14)25-19/h8-9,18,20,22,25H,5-7,10-11H2,1-4H3/t18-,20-,22-,23+,24-/m0/s1 | 定義日: | 2018-05-01 | 最終更新日: | 2019-05-03 | 公開日: | 2019-05-08 |
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 | 8AG | 表記: | 8-[ACETYL(ANTHRACEN-2-YL)AMINO]-2'-DEOXYGUANOSINE 5'-(DIHYDROGEN PHOSPHATE) | 組成式: | C26 H27 N6 O8 P | SMILES: | O=C(N(c3cc2cc1ccccc1cc2cc3)C5N(C=4N=C(N)NC(=O)C=4N5)C6OC(C(O)C6)COP(=O)(O)O)C | InChi: | InChI=1S/C26H27N6O8P/c1-13(33)31(18-7-6-16-8-14-4-2-3-5-15(14)9-17(16)10-18)26-28-22-23(29-25(27)30-24(22)35)32(26)21-11-19(34)20(40-21)12-39-41(36,37)38/h2-10,19-21,26,28,34H,11-12H2,1H3,(H2,36,37,38)(H3,27,29,30,35)/t19-,20+,21+,26+/m0/s1 | 定義日: | 2010-06-07 | 最終更新日: | 2019-05-03 | 識別子(ID): | 8-[acetyl(anthracen-2-yl)amino]-2'-deoxyguanosine 5'-(dihydrogen phosphate) |
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 | B8T | 表記: | 4-methyl, cytidine-5'-monophosphate | 組成式: | C10 H16 N3 O8 P | SMILES: | CNC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O | InChi: | InChI=1S/C10H16N3O8P/c1-11-6-2-3-13(10(16)12-6)9-8(15)7(14)5(21-9)4-20-22(17,18)19/h2-3,5,7-9,14-15H,4H2,1H3,(H,11,12,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1 | 定義日: | 2017-09-25 | 最終更新日: | 2019-05-02 | 公開日: | 2018-01-24 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-5-[4-(methylamino)-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | E3C | 表記: | 3-ethyl, cytidine-5'-monophosphate | 組成式: | C11 H20 N3 O8 P | SMILES: | CCN1[CH](N)C=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O | InChi: | InChI=1S/C11H20N3O8P/c1-2-13-7(12)3-4-14(11(13)17)10-9(16)8(15)6(22-10)5-21-23(18,19)20/h3-4,6-10,15-16H,2,5,12H2,1H3,(H2,18,19,20)/t6-,7?,8-,9-,10-/m1/s1 | 定義日: | 2017-09-25 | 最終更新日: | 2019-05-02 | 公開日: | 2018-01-24 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3-ethyl-2-oxidanylidene-4~{H}-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | M7A | 表記: | 7-methyl, adenosine-5'-monophosphate | 組成式: | C11 H18 N5 O7 P | SMILES: | CN1CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c3ncnc(N)c13 | InChi: | InChI=1S/C11H18N5O7P/c1-15-4-16(10-6(15)9(12)13-3-14-10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2,4H2,1H3,(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1 | 定義日: | 2017-09-25 | 最終更新日: | 2019-05-02 | 公開日: | 2018-01-24 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-7-methyl-8~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | B8W | 表記: | 6-methyl, guanosine-5'-monophosphate | 組成式: | C11 H16 N5 O8 P | SMILES: | COc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O | InChi: | InChI=1S/C11H16N5O8P/c1-22-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(24-10)2-23-25(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1 | 定義日: | 2017-09-25 | 最終更新日: | 2019-04-30 | 公開日: | 2018-01-24 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-methoxy-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | B8Q | 表記: | 3-methyl, cytidine-5'-monophosphate | 組成式: | C10 H18 N3 O8 P | SMILES: | CN1[CH](N)C=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O | InChi: | InChI=1S/C10H18N3O8P/c1-12-6(11)2-3-13(10(12)16)9-8(15)7(14)5(21-9)4-20-22(17,18)19/h2-3,5-9,14-15H,4,11H2,1H3,(H2,17,18,19)/t5-,6+,7-,8-,9-/m1/s1 | 定義日: | 2017-09-25 | 最終更新日: | 2019-04-29 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3-methyl-2-oxidanylidene-4~{H}-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | B9B | 表記: | 6-propyl, guanosine-5'-monophosphate | 組成式: | C13 H20 N5 O8 P | SMILES: | CCCOc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O | InChi: | InChI=1S/C13H20N5O8P/c1-2-3-24-11-7-10(16-13(14)17-11)18(5-15-7)12-9(20)8(19)6(26-12)4-25-27(21,22)23/h5-6,8-9,12,19-20H,2-4H2,1H3,(H2,14,16,17)(H2,21,22,23)/t6-,8-,9-,12-/m1/s1 | 定義日: | 2017-09-25 | 最終更新日: | 2019-04-29 | 公開日: | 2018-01-24 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-propoxy-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | I4U | 表記: | 4-isopropyl, uridine-5'-monophosphate | 組成式: | C12 H19 N2 O9 P | SMILES: | CC(C)OC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O | InChi: | InChI=1S/C12H19N2O9P/c1-6(2)22-8-3-4-14(12(17)13-8)11-10(16)9(15)7(23-11)5-21-24(18,19)20/h3-4,6-7,9-11,15-16H,5H2,1-2H3,(H2,18,19,20)/t7-,9-,10-,11-/m1/s1 | 定義日: | 2017-09-25 | 最終更新日: | 2019-04-29 | 公開日: | 2018-01-24 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxidanylidene-4-propan-2-yloxy-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | E6G | 表記: | 6-ethyl, guanosine-5'-monophosphate | 組成式: | C12 H18 N5 O8 P | SMILES: | CCOc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O | InChi: | InChI=1S/C12H18N5O8P/c1-2-23-10-6-9(15-12(13)16-10)17(4-14-6)11-8(19)7(18)5(25-11)3-24-26(20,21)22/h4-5,7-8,11,18-19H,2-3H2,1H3,(H2,13,15,16)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1 | 定義日: | 2017-09-25 | 最終更新日: | 2019-04-29 | 公開日: | 2018-01-24 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-ethoxy-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | E7G | 表記: | 7-ethyl, guanosine-5'-monophosphate | 組成式: | C12 H20 N5 O8 P | SMILES: | CCN1CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)N | InChi: | InChI=1S/C12H20N5O8P/c1-2-16-4-17(9-6(16)10(20)15-12(13)14-9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h5,7-8,11,18-19H,2-4H2,1H3,(H2,21,22,23)(H3,13,14,15,20)/t5-,7-,8-,11-/m1/s1 | 定義日: | 2017-09-25 | 最終更新日: | 2019-04-29 | 公開日: | 2018-01-24 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-ethyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | 47C | 表記: | 2'-DEOXY-N-(PROP-2-EN-1-YLOXY)CYTIDINE 5'-(DIHYDROGEN PHOSPHATE) | 組成式: | C12 H18 N3 O8 P | SMILES: | O=C1N=C(NOC/C=C)C=CN1C2OC(C(O)C2)COP(=O)(O)O | InChi: | InChI=1S/C12H18N3O8P/c1-2-5-21-14-10-3-4-15(12(17)13-10)11-6-8(16)9(23-11)7-22-24(18,19)20/h2-4,8-9,11,16H,1,5-7H2,(H,13,14,17)(H2,18,19,20)/t8-,9+,11+/m0/s1 | 定義日: | 2010-08-10 | 最終更新日: | 2019-04-29 | 識別子(ID): | 2'-deoxy-N-(prop-2-en-1-yloxy)cytidine 5'-(dihydrogen phosphate) |
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 | P4U | 表記: | 4-propyl, uridine-5'-monophosphate | 組成式: | C12 H19 N2 O9 P | SMILES: | CCCOC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O | InChi: | InChI=1S/C12H19N2O9P/c1-2-5-21-8-3-4-14(12(17)13-8)11-10(16)9(15)7(23-11)6-22-24(18,19)20/h3-4,7,9-11,15-16H,2,5-6H2,1H3,(H2,18,19,20)/t7-,9-,10-,11-/m1/s1 | 定義日: | 2017-09-25 | 最終更新日: | 2019-04-29 | 公開日: | 2018-01-24 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxidanylidene-4-propoxy-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | P7G | 表記: | 7-propyl, guanosine-5'-monophosphate | 組成式: | C13 H22 N5 O8 P | SMILES: | CCCN1CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)N=C(N)N3 | InChi: | InChI=1S/C13H22N5O8P/c1-2-3-17-5-18(10-7(17)11(21)16-13(14)15-10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h6,8-9,12,19-20H,2-5H2,1H3,(H2,22,23,24)(H3,14,15,16,21)/t6-,8-,9-,12-/m1/s1 | 定義日: | 2017-09-25 | 最終更新日: | 2019-04-29 | 公開日: | 2018-01-24 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-7-propyl-3,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | HKJ | 表記: | N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine | 組成式: | C21 H21 F N6 O3 S | SMILES: | c2(NC(c1ccc(cn1)F)C)ccc3c(n2)n(cc3S(C4COC4)(=O)=O)c5cc(C)nn5 | InChi: | InChI=1S/C21H21FN6O3S/c1-12-7-20(27-26-12)28-9-18(32(29,30)15-10-31-11-15)16-4-6-19(25-21(16)28)24-13(2)17-5-3-14(22)8-23-17/h3-9,13,15H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t13-/m0/s1 | 定義日: | 2018-07-09 | 最終更新日: | 2019-04-26 | 公開日: | 2019-05-01 | 識別子(ID): | N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine |
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 | A5Y | 表記: | 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | 組成式: | C21 H17 F N4 O2 S | SMILES: | N3(C(c2cn(C1COC1)nc2N=C3SCc4cc(ccc4)F)=O)c5ccccc5 | InChi: | InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2 | 定義日: | 2017-07-07 | 最終更新日: | 2019-04-26 | 公開日: | 2019-05-01 | 識別子(ID): | 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
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 | B6L | 表記: | 2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide | 組成式: | C25 H20 F7 N O4 S | SMILES: | c1cc(S(CC)(=O)=O)ccc1CC(Nc2ccc(cc2)c3c(F)cc(cc3)C(C(F)(F)F)(C(F)(F)F)O)=O | InChi: | InChI=1S/C25H20F7NO4S/c1-2-38(36,37)19-10-3-15(4-11-19)13-22(34)33-18-8-5-16(6-9-18)20-12-7-17(14-21(20)26)23(35,24(27,28)29)25(30,31)32/h3-12,14,35H,2,13H2,1H3,(H,33,34) | 定義日: | 2019-01-17 | 最終更新日: | 2019-04-26 | 公開日: | 2019-05-01 | 識別子(ID): | 2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide |
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 | B8O | 表記: | 2-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one | 組成式: | C21 H25 N5 O3 | SMILES: | C1(CN(CC(C1)NC2=Nc3c(C(N2C)=O)ncc3)C)c4cc5c(cc4)OCCO5 | InChi: | InChI=1S/C21H25N5O3/c1-25-11-14(13-3-4-17-18(10-13)29-8-7-28-17)9-15(12-25)23-21-24-16-5-6-22-19(16)20(27)26(21)2/h3-6,10,14-15,22H,7-9,11-12H2,1-2H3,(H,23,24)/t14-,15+/m0/s1 | 定義日: | 2019-01-22 | 最終更新日: | 2019-04-26 | 公開日: | 2019-05-01 | 識別子(ID): | 2-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one |
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 | L4Y | 表記: | (5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide | 組成式: | C19 H22 N4 O3 | SMILES: | C4c3c(c(C(=O)NC1C(N(c2c(OC1)cccc2)C)=O)nn3)CC(C4)C | InChi: | InChI=1S/C19H22N4O3/c1-11-7-8-13-12(9-11)17(22-21-13)18(24)20-14-10-26-16-6-4-3-5-15(16)23(2)19(14)25/h3-6,11,14H,7-10H2,1-2H3,(H,20,24)(H,21,22)/t11-,14+/m1/s1 | 定義日: | 2019-02-06 | 最終更新日: | 2019-04-26 | 公開日: | 2019-05-01 | 識別子(ID): | (5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide |
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