| 1V7 | 表記: | 2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1R)-2-[2-(2-tert-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-N-methyl-benzimidazole-5-carboxamide | 組成式: | C37 H39 Br N4 O6 | SMILES: | CNC(=O)c1ccc2n([CH](CNC(=O)COc3ccccc3C(C)(C)C)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5 | InChi: | InChI=1S/C37H39BrN4O6/c1-37(2,3)25-9-7-8-10-31(25)48-21-34(44)40-20-29(22-13-16-32(46-5)33(19-22)47-6)42-28-15-12-24(36(45)39-4)17-27(28)41-35(42)23-11-14-26(38)30(43)18-23/h7-19,29,43H,20-21H2,1-6H3,(H,39,45)(H,40,44)/t29-/m0/s1 | 定義日: | 2022-01-24 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | 2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1~{R})-2-[2-(2-~{tert}-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-~{N}-methyl-benzimidazole-5-carboxamide |
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| 0WQ | 表記: | Z-2-(3-bromophenyl) propanal oxime | 組成式: | C9 H10 Br N O | SMILES: | C[CH](C=NO)c1cccc(Br)c1 | InChi: | InChI=1S/C9H10BrNO/c1-7(6-11-12)8-3-2-4-9(10)5-8/h2-7,12H,1H3/b11-6-/t7-/m0/s1 | 定義日: | 2021-06-16 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | (~{N}~{Z})-~{N}-[(2~{R})-2-(3-bromophenyl)propylidene]hydroxylamine |
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| 44H | 表記: | D-Mannitol-1-phosphate | 組成式: | C6 H15 O9 P | SMILES: | O=P(OCC(O)C(O)C(O)C(O)CO)(O)O | InChi: | InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1 | 別名: | 1-O-phosphono-D-mannitol | 定義日: | 2015-02-11 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | 1-O-phosphono-D-mannitol |
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| 05E | 表記: | 2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate | 組成式: | C8 H18 N O9 P | SMILES: | NCCO[P](O)(=O)O[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O | InChi: | InChI=1S/C8H18NO9P/c9-1-2-16-19(14,15)18-7-6(12)5(11)4(3-10)17-8(7)13/h4-8,10-13H,1-3,9H2,(H,14,15)/t4-,5-,6+,7+,8+/m1/s1 | 定義日: | 2022-01-19 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | 2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate |
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| 06O | 表記: | [(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] (9~{Z},11~{Z})-octadeca-9,11-dienoate | 組成式: | C59 H109 O14 P | SMILES: | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CC=CCCCCCC | InChi: | InChI=1S/C59H109O14P/c1-4-7-10-13-16-19-22-25-26-29-32-34-37-40-43-46-52(61)71-50(48-69-51(60)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-70-74(67,68)73-59-57(66)55(64)54(63)56(65)58(59)72-53(62)47-44-41-38-35-31-28-24-21-18-15-12-9-6-3/h19,22,25-26,50,54-59,63-66H,4-18,20-21,23-24,27-49H2,1-3H3,(H,67,68)/b22-19-,26-25-/t50-,54+,55+,56-,57-,58-,59+/m1/s1 | 定義日: | 2022-01-19 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | [(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] (9~{Z},11~{Z})-octadeca-9,11-dienoate |
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| 6QI | 表記: | [(6R)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone | 組成式: | C26 H31 N3 O3 | SMILES: | COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOC[CH](C3)Cc4cccc5[nH]ncc45 | InChi: | InChI=1S/C26H31N3O3/c1-31-22-9-7-21(8-10-22)26(11-2-3-12-26)25(30)29-13-14-32-18-19(17-29)15-20-5-4-6-24-23(20)16-27-28-24/h4-10,16,19H,2-3,11-15,17-18H2,1H3,(H,27,28)/t19-/m1/s1 | 定義日: | 2021-09-27 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | [(6~{R})-6-(1~{H}-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone |
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| 6TI | 表記: | (2R)-N-(2H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide | 組成式: | C25 H28 N4 O3 | SMILES: | COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[CH]3C(=O)Nc4cccc5[nH]ncc45 | InChi: | InChI=1S/C25H28N4O3/c1-32-18-11-9-17(10-12-18)25(13-2-3-14-25)24(31)29-15-5-8-22(29)23(30)27-20-6-4-7-21-19(20)16-26-28-21/h4,6-7,9-12,16,22H,2-3,5,8,13-15H2,1H3,(H,26,28)(H,27,30)/t22-/m1/s1 | 定義日: | 2021-09-27 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | (2~{R})-~{N}-(1~{H}-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide |
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| 6YI | 表記: | (4S)-N-(3H-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-1,1-bis(oxidanylidene)-1,3-thiazolidine-4-carboxamide | 組成式: | C24 H26 N4 O5 S | SMILES: | COc1ccc(cc1)C2(CCCC2)C(=O)N3C[S](=O)(=O)C[CH]3C(=O)Nc4cccc5[nH]ncc45 | InChi: | InChI=1S/C24H26N4O5S/c1-33-17-9-7-16(8-10-17)24(11-2-3-12-24)23(30)28-15-34(31,32)14-21(28)22(29)26-19-5-4-6-20-18(19)13-25-27-20/h4-10,13,21H,2-3,11-12,14-15H2,1H3,(H,25,27)(H,26,29)/t21-/m1/s1 | 定義日: | 2021-09-27 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | (4~{S})-~{N}-(1~{H}-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-1,1-bis(oxidanylidene)-1,3-thiazolidine-4-carboxamide |
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| 4I2 | 表記: | N-(4-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}phenyl)acetamide | 組成式: | C18 H14 F3 N3 O S | SMILES: | CC(=O)Nc1ccc(cc1)c1csc(Nc2cccc(c2)C(F)(F)F)n1 | InChi: | InChI=1S/C18H14F3N3OS/c1-11(25)22-14-7-5-12(6-8-14)16-10-26-17(24-16)23-15-4-2-3-13(9-15)18(19,20)21/h2-10H,1H3,(H,22,25)(H,23,24) | 定義日: | 2021-07-08 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | N-(4-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}phenyl)acetamide |
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| 7Q2 | 表記: | (3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione | 組成式: | C21 H32 N2 O3 | SMILES: | C[C]12CCC(C[CH]1C(=O)C[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O)=NOCCN | InChi: | InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1 | 別名: | Istaroxime | 定義日: | 2022-02-24 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | (3~{E},5~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione |
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| 29I | 表記: | (phenylmethyl) N-[(2R)-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate | 組成式: | C33 H31 Br N4 O6 | SMILES: | CNC(=O)c1ccc2n([CH](CNC(=O)OCc3ccccc3)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5 | InChi: | InChI=1S/C33H31BrN4O6/c1-35-32(40)23-10-13-26-25(15-23)37-31(22-9-12-24(34)28(39)16-22)38(26)27(21-11-14-29(42-2)30(17-21)43-3)18-36-33(41)44-19-20-7-5-4-6-8-20/h4-17,27,39H,18-19H2,1-3H3,(H,35,40)(H,36,41)/t27-/m0/s1 | 定義日: | 2022-01-26 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | (phenylmethyl) ~{N}-[(2~{R})-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate |
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| 8DW | 表記: | 5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1H-pyrrolo[2,3-b]pyridine | 組成式: | C22 H19 F N4 O5 S | SMILES: | COc1ccc(O[S](F)(=O)=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C | InChi: | InChI=1S/C22H19FN4O5S/c1-27(2)22(28)15-6-13(9-24-10-15)14-7-18-19(12-26-21(18)25-11-14)17-8-16(32-33(23,29)30)4-5-20(17)31-3/h4-12H,1-3H3,(H,25,26) | 定義日: | 2021-12-09 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | 5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1~{H}-pyrrolo[2,3-b]pyridine |
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| 8IW | 表記: | 5-[3-(5-methanoyl-2-methoxy-4-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide | 組成式: | C23 H20 N4 O4 | SMILES: | COc1cc(O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C | InChi: | InChI=1S/C23H20N4O4/c1-27(2)23(30)15-4-13(8-24-9-15)14-5-18-19(11-26-22(18)25-10-14)17-6-16(12-28)20(29)7-21(17)31-3/h4-12,29H,1-3H3,(H,25,26) | 定義日: | 2021-12-17 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | 5-[3-(5-methanoyl-2-methoxy-4-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide |
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| 9I6 | 表記: | (2S,3R)-2-azanyl-N-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-N-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide | 組成式: | C32 H33 Br Cl N5 O4 | SMILES: | C[CH](O)[CH](N)C(=O)N(CCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C(=O)NCc5c4 | InChi: | InChI=1S/C32H33BrClN5O4/c1-19(40)29(35)32(43)38(10-3-2-4-11-39-18-37-28-15-26(33)27(34)14-25(28)31(39)42)17-20-6-5-7-21(12-20)22-8-9-24-23(13-22)16-36-30(24)41/h5-9,12-15,18-19,29,40H,2-4,10-11,16-17,35H2,1H3,(H,36,41)/t19-,29+/m1/s1 | 定義日: | 2022-01-18 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | (2~{S},3~{R})-2-azanyl-~{N}-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-~{N}-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide |
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| 9I9 | 表記: | (2S,3R)-2-azanyl-N-[(1R)-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide | 組成式: | C30 H28 Cl2 F3 N5 O4 | SMILES: | C[CH](O)[CH](N)C(=O)N[CH](CNC(=O)CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O)c3cccc(c3)c4ccc(cc4)C(F)(F)F | InChi: | InChI=1S/C30H28Cl2F3N5O4/c1-16(41)27(36)28(43)39-25(19-4-2-3-18(11-19)17-5-7-20(8-6-17)30(33,34)35)14-37-26(42)9-10-40-15-38-24-13-23(32)22(31)12-21(24)29(40)44/h2-8,11-13,15-16,25,27,41H,9-10,14,36H2,1H3,(H,37,42)(H,39,43)/t16-,25+,27+/m1/s1 | 定義日: | 2022-01-18 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | (2~{S},3~{R})-2-azanyl-~{N}-[(1~{R})-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide |
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| 9IC | 表記: | (2S,3R)-2-azanyl-N-[(1R)-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide | 組成式: | C29 H29 Br Cl N5 O4 | SMILES: | C[CH](O)[CH](N)C(=O)N[CH](CNC(=O)CCN1C=Nc2cc(Br)c(Cl)cc2C1=O)c3cccc(c3)c4ccccc4 | InChi: | InChI=1S/C29H29BrClN5O4/c1-17(37)27(32)28(39)35-25(20-9-5-8-19(12-20)18-6-3-2-4-7-18)15-33-26(38)10-11-36-16-34-24-14-22(30)23(31)13-21(24)29(36)40/h2-9,12-14,16-17,25,27,37H,10-11,15,32H2,1H3,(H,33,38)(H,35,39)/t17-,25+,27+/m1/s1 | 定義日: | 2022-01-18 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | (2~{S},3~{R})-2-azanyl-~{N}-[(1~{R})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide |
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| J5F | 表記: | (1R,2R)-N-[(2S,3S)-2-azanyl-3-methyl-pentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-yl-cyclopropane-1-carboxamide | 組成式: | C30 H37 N3 O | SMILES: | CCCc1ccc(cc1)c2ccc(cc2)N(C[CH](N)[CH](C)CC)C(=O)[CH]3C[CH]3c4ccccn4 | InChi: | InChI=1S/C30H37N3O/c1-4-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)33(20-28(31)21(3)5-2)30(34)27-19-26(27)29-9-6-7-18-32-29/h6-7,9-18,21,26-28H,4-5,8,19-20,31H2,1-3H3/t21-,26+,27+,28+/m0/s1 | 定義日: | 2021-04-09 | 最終更新日: | 2022-04-18 | 公開日: | 2022-04-13 | 識別子(ID): | (1~{R},2~{R})-~{N}-[(2~{S},3~{S})-2-azanyl-3-methyl-pentyl]-~{N}-[4-(4-propylphenyl)phenyl]-2-pyridin-2-yl-cyclopropane-1-carboxamide |
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| V8H | 表記: | [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-4~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | 組成式: | C16 H26 N2 O15 P2 | SMILES: | NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O | InChi: | InChI=1S/C16H26N2O15P2/c17-14(23)7-2-1-3-18(4-7)15-12(21)10(19)8(31-15)5-29-34(25,26)33-35(27,28)30-6-9-11(20)13(22)16(24)32-9/h1,3-4,8-13,15-16,19-22,24H,2,5-6H2,(H2,17,23)(H,25,26)(H,27,28)/t8-,9-,10-,11-,12-,13-,15-,16-/m1/s1 | 定義日: | 2021-04-28 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-4~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
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| RLK | 表記: | 2-azanyl-~{N}-[2-bromanyl-5-[4-[3-(dimethylamino)propylsulfonyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide | 組成式: | C19 H27 Br N6 O4 S | SMILES: | CN(C)CCC[S](=O)(=O)N1CCN(CC1)c2ccc(Br)c(NC(=O)c3coc(N)n3)c2 | InChi: | InChI=1S/C19H27BrN6O4S/c1-24(2)6-3-11-31(28,29)26-9-7-25(8-10-26)14-4-5-15(20)16(12-14)22-18(27)17-13-30-19(21)23-17/h4-5,12-13H,3,6-11H2,1-2H3,(H2,21,23)(H,22,27) | 定義日: | 2020-10-06 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | 2-azanyl-~{N}-[2-bromanyl-5-[4-[3-(dimethylamino)propylsulfonyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide |
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| RMK | 表記: | ~{N}-[(2~{S})-1,1-dicyclopropyl-3-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]-3-oxidanylidene-propan-2-yl]-2-propan-2-yl-pyrazole-3-carboxamide | 組成式: | C27 H34 N6 O2 | SMILES: | CC(C)n1nccc1C(=O)N[CH](C(C2CC2)C3CC3)C(=O)Nc4ccc(cc4)c5c(C)[nH]nc5C | InChi: | InChI=1S/C27H34N6O2/c1-15(2)33-22(13-14-28-33)26(34)30-25(24(19-5-6-19)20-7-8-20)27(35)29-21-11-9-18(10-12-21)23-16(3)31-32-17(23)4/h9-15,19-20,24-25H,5-8H2,1-4H3,(H,29,35)(H,30,34)(H,31,32)/t25-/m0/s1 | 定義日: | 2020-10-09 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | ~{N}-[(2~{S})-1,1-dicyclopropyl-3-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]-3-oxidanylidene-propan-2-yl]-2-propan-2-yl-pyrazole-3-carboxamide |
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| RMQ | 表記: | (3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid | 組成式: | C41 H50 Cl F2 N5 O9 | SMILES: | CC(C)[CH](NC(=O)COCCNC(=O)OC(C)(C)C)C(=O)N[CH](CC(O)=O)Cc1ccc(NC(=O)[CH](Cc2ccccc2Cl)NC(=O)C(F)(F)c3ccccc3)cc1 | InChi: | InChI=1S/C41H50ClF2N5O9/c1-25(2)35(49-33(50)24-57-20-19-45-39(56)58-40(3,4)5)37(54)47-30(23-34(51)52)21-26-15-17-29(18-16-26)46-36(53)32(22-27-11-9-10-14-31(27)42)48-38(55)41(43,44)28-12-7-6-8-13-28/h6-18,25,30,32,35H,19-24H2,1-5H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H,49,50)(H,51,52)/t30-,32+,35+/m1/s1 | 定義日: | 2020-10-09 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | (3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid |
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| YWM | 表記: | diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate | 組成式: | C34 H51 N2 O12 P S | SMILES: | CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2OCCC12 | InChi: | InChI=1S/C34H51N2O12PS/c1-6-46-49(40,47-7-2)22-45-27-12-8-25(9-13-27)18-30(35-34(39)48-32-21-44-33-29(32)16-17-43-33)31(38)20-36(19-23(3)4)50(41,42)28-14-10-26(11-15-28)24(5)37/h8-15,23-24,29-33,37-38H,6-7,16-22H2,1-5H3,(H,35,39)/t24-,29-,30-,31+,32-,33+/m0/s1 | 定義日: | 2021-04-02 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate |
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| YWP | 表記: | diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate | 組成式: | C34 H51 N2 O12 P S | SMILES: | CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2OCCC12 | InChi: | InChI=1S/C34H51N2O12PS/c1-6-46-49(40,47-7-2)22-45-27-12-8-25(9-13-27)18-30(35-34(39)48-32-21-44-33-29(32)16-17-43-33)31(38)20-36(19-23(3)4)50(41,42)28-14-10-26(11-15-28)24(5)37/h8-15,23-24,29-33,37-38H,6-7,16-22H2,1-5H3,(H,35,39)/t24-,29+,30+,31-,32+,33-/m1/s1 | 定義日: | 2021-04-02 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate |
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| YWS | 表記: | diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate | 組成式: | C35 H53 N2 O12 P S | SMILES: | CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)CC)CC(O)C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2OCCC12 | InChi: | InChI=1S/C35H53N2O12PS/c1-6-24(4)20-37(51(42,43)29-15-11-27(12-16-29)25(5)38)21-32(39)31(36-35(40)49-33-22-45-34-30(33)17-18-44-34)19-26-9-13-28(14-10-26)46-23-50(41,47-7-2)48-8-3/h9-16,24-25,30-34,38-39H,6-8,17-23H2,1-5H3,(H,36,40)/t24-,25-,30-,31-,32+,33-,34+/m0/s1 | 定義日: | 2021-04-02 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate |
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| ZM1 | 表記: | 2-acetamido-2,5-dideoxy-6-O-phosphono-D-lyxo-hexose | 組成式: | C8 H16 N O8 P | SMILES: | O=P(O)(O)OCCC(O)C(O)C(C=O)NC(C)=O | InChi: | InChI=1S/C8H16NO8P/c1-5(11)9-6(4-10)8(13)7(12)2-3-17-18(14,15)16/h4,6-8,12-13H,2-3H2,1H3,(H,9,11)(H2,14,15,16)/t6-,7-,8-/m1/s1 | 定義日: | 2021-05-06 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | 2-acetamido-2,5-dideoxy-6-O-phosphono-D-lyxo-hexose |
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