 | | XJZ | | 表記: | 3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid | | 組成式: | C23 H23 F3 N4 O4 | | SMILES: | Nc1nc(c2ccc(cc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 | | InChi: | InChI=1S/C23H23F3N4O4/c24-23(25,26)16-9-6-15(7-10-16)19-20(21(27)30-22(28)29-19)34-13-3-12-33-17-5-2-1-4-14(17)8-11-18(31)32/h1-2,4-7,9-10H,3,8,11-13H2,(H,31,32)(H4,27,28,29,30) | | 定義日: | 2022-11-23 | | 最終更新日: | 2023-12-08 | | 公開日: | 2023-12-13 | | 識別子（ID）: | 3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid |
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 | | XK8 | | 表記: | 3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid | | 組成式: | C20 H28 N4 O5 | | SMILES: | Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 | | InChi: | InChI=1S/C20H28N4O5/c21-19-18(15(7-3-4-11-25)23-20(22)24-19)29-13-5-12-28-16-8-2-1-6-14(16)9-10-17(26)27/h1-2,6,8,25H,3-5,7,9-13H2,(H,26,27)(H4,21,22,23,24) | | 定義日: | 2022-11-23 | | 最終更新日: | 2023-12-08 | | 公開日: | 2023-12-13 | | 識別子（ID）: | 3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid |
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 | | XKI | | 表記: | 3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid | | 組成式: | C23 H23 F3 N4 O4 | | SMILES: | Nc1nc(c2ccccc2C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 | | InChi: | InChI=1S/C23H23F3N4O4/c24-23(25,26)16-8-3-2-7-15(16)19-20(21(27)30-22(28)29-19)34-13-5-12-33-17-9-4-1-6-14(17)10-11-18(31)32/h1-4,6-9H,5,10-13H2,(H,31,32)(H4,27,28,29,30) | | 定義日: | 2022-11-23 | | 最終更新日: | 2023-12-08 | | 公開日: | 2023-12-13 | | 識別子（ID）: | 3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid |
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 | | WOK | | 表記: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | | 組成式: | C30 H37 F4 N5 O5 S | | SMILES: | FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3cc(F)ccc3s1)C2(C)C)C(C)(C)C | | InChi: | InChI=1S/C30H37F4N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-15-19(29(15,4)5)20(39)24(42)36-17(10-13-8-9-35-23(13)41)21(40)25-37-16-11-14(31)6-7-18(16)45-25/h6-7,11,13,15,17,19-22,40H,8-10,12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,15-,17-,19-,20-,21-,22+/m0/s1 | | 別名: | Inhibitor TKB-272, hemithioacetal bound form | | 定義日: | 2023-10-09 | | 最終更新日: | 2023-12-08 | | 公開日: | 2023-12-13 | | 識別子（ID）: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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 | | UJR | | 表記: | (2~{R})-2-azanyl-3-(5-iodanylpyrimidin-2-yl)sulfanyl-propanal | | 組成式: | C7 H8 I N3 O S | | SMILES: | N[CH](CSc1ncc(I)cn1)C=O | | InChi: | InChI=1S/C7H8IN3OS/c8-5-1-10-7(11-2-5)13-4-6(9)3-12/h1-3,6H,4,9H2/t6-/m1/s1 | | 別名: | arylated cysteine | | 定義日: | 2023-02-06 | | 最終更新日: | 2023-12-08 | | 公開日: | 2023-12-13 | | 識別子（ID）: | (2~{R})-2-azanyl-3-(5-iodanylpyrimidin-2-yl)sulfanyl-propanal |
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 | | XB2 | | 表記: | 6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione | | 組成式: | C15 H19 N3 O2 | | SMILES: | CC(C)N1C(=O)NC(=CC1=O)N[CH](C)c2ccccc2 | | InChi: | InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1 | | 定義日: | 2023-10-26 | | 最終更新日: | 2023-12-08 | | 公開日: | 2023-12-13 | | 識別子（ID）: | 6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione |
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 | | VJF | | 表記: | 2-[(2~{Z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic acid | | 組成式: | C14 H15 N3 O6 S2 | | SMILES: | ON1C(=CSC1=NC(=O)CCN[S](=O)(=O)c2ccccc2)CC(O)=O | | InChi: | InChI=1S/C14H15N3O6S2/c18-12(16-14-17(21)10(9-24-14)8-13(19)20)6-7-15-25(22,23)11-4-2-1-3-5-11/h1-5,9,15,21H,6-8H2,(H,19,20)/b16-14- | | 定義日: | 2023-07-27 | | 最終更新日: | 2023-12-08 | | 公開日: | 2023-12-13 | | 識別子（ID）: | 2-[(2~{Z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic acid |
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 | | 9NY | | 表記: | Hexacosanoyl-CoA | | 組成式: | C47 H86 N7 O17 P3 S | | SMILES: | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 | | InChi: | InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1 | | 別名: | C26:0 Coenzyme A | | 定義日: | 2023-04-14 | | 最終更新日: | 2023-12-08 | | 公開日: | 2023-12-13 | | 識別子（ID）: | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] hexacosanethioate |
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 | | L4F | | 表記: | 2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate | | 組成式: | C41 H49 N7 O6 S | | SMILES: | NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5 | | InChi: | InChI=1S/C41H49N7O6S/c42-40(43)45-34-20-17-33(18-21-34)39(50)54-28-27-47-23-25-48(26-24-47)41(51)46-37(30-32-12-6-2-7-13-32)38(49)44-35(19-16-31-10-4-1-5-11-31)22-29-55(52,53)36-14-8-3-9-15-36/h1-15,17-18,20-21,35,37H,16,19,22-30H2,(H,44,49)(H,46,51)(H4,42,43,45)/t35-,37-/m0/s1 | | 定義日: | 2022-11-10 | | 最終更新日: | 2023-12-08 | | 公開日: | 2023-12-13 | | 識別子（ID）: | 2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate |
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 | | B3F | | 表記: | ~{N}-[2-[(3-pentoxyphenyl)amino]phenyl]propanamide | | 組成式: | C20 H26 N2 O2 | | SMILES: | CCCCCOc1cccc(Nc2ccccc2NC(=O)CC)c1 | | InChi: | InChI=1S/C20H26N2O2/c1-3-5-8-14-24-17-11-9-10-16(15-17)21-18-12-6-7-13-19(18)22-20(23)4-2/h6-7,9-13,15,21H,3-5,8,14H2,1-2H3,(H,22,23) | | 定義日: | 2023-07-17 | | 最終更新日: | 2023-12-08 | | 公開日: | 2023-12-13 | | 識別子（ID）: | ~{N}-[2-[(3-pentoxyphenyl)amino]phenyl]propanamide |
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 | | F3Y | | 表記: | ~{N}-[3-[(3-pentoxyphenyl)amino]phenyl]propanamide | | 組成式: | C20 H26 N2 O2 | | SMILES: | CCCCCOc1cccc(Nc2cccc(NC(=O)CC)c2)c1 | | InChi: | InChI=1S/C20H26N2O2/c1-3-5-6-13-24-19-12-8-11-18(15-19)21-16-9-7-10-17(14-16)22-20(23)4-2/h7-12,14-15,21H,3-6,13H2,1-2H3,(H,22,23) | | 定義日: | 2023-07-18 | | 最終更新日: | 2023-12-08 | | 公開日: | 2023-12-13 | | 識別子（ID）: | ~{N}-[3-[(3-pentoxyphenyl)amino]phenyl]propanamide |
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 | | MWF | | 表記: | (2R)-2-[[2-[(4S)-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide | | 組成式: | C18 H19 F2 N5 O4 | | SMILES: | C[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=O)C(F)F)c1)C(N)=O | | InChi: | InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12+/m1/s1 | | 別名: | Inavolisib | | 定義日: | 2022-08-08 | | 最終更新日: | 2023-12-08 | | 公開日: | 2023-12-13 | | 識別子（ID）: | (2~{R})-2-[[2-[(4~{S})-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide |
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 | | VP6 | | 表記: | (3-azanyl-4-fluoranyl-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-oxidanylpropan-2-yl)-1H-indol-2-yl]methanone | | 組成式: | C21 H23 F N4 O2 | | SMILES: | CC(C)(O)c1ccc2cc([nH]c2c1)C(=O)N3CCCc4cnc(N)c(F)c4C3 | | InChi: | InChI=1S/C21H23FN4O2/c1-21(2,28)14-6-5-12-8-17(25-16(12)9-14)20(27)26-7-3-4-13-10-24-19(23)18(22)15(13)11-26/h5-6,8-10,25,28H,3-4,7,11H2,1-2H3,(H2,23,24) | | 定義日: | 2023-08-02 | | 最終更新日: | 2023-12-01 | | 公開日: | 2023-12-06 | | 識別子（ID）: | (3-azanyl-4-fluoranyl-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-oxidanylpropan-2-yl)-1~{H}-indol-2-yl]methanone |
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 | | X4R | | 表記: | (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide | | 組成式: | C50 H64 N12 O5 S2 | | SMILES: | C[CH]1CN(CCCCCC(=O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C)CCCN1c5nccc(n5)c6noc(n6)[C]7(C)CCCc8sc(N)c(C#N)c78 | | InChi: | InChI=1S/C50H64N12O5S2/c1-30-27-60(22-11-23-61(30)48-53-20-18-36(56-48)44-58-47(67-59-44)50(6)19-10-12-38-40(50)35(25-51)43(52)69-38)21-9-7-8-13-39(64)57-42(49(3,4)5)46(66)62-28-34(63)24-37(62)45(65)54-26-32-14-16-33(17-15-32)41-31(2)55-29-68-41/h14-18,20,29-30,34,37,42,63H,7-13,19,21-24,26-28,52H2,1-6H3,(H,54,65)(H,57,64)/t30-,34+,37-,42+,50-/m0/s1 | | 定義日: | 2023-10-23 | | 最終更新日: | 2023-12-01 | | 公開日: | 2023-12-06 | | 識別子（ID）: | (2~{S},4~{R})-1-[(2~{S})-2-[6-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
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 | | X53 | | 表記: | (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide | | 組成式: | C50 H60 N12 O6 S2 | | SMILES: | CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)c4onc(OCCCCN5CCCN([CH](C)C5)c6nccc(n6)c7noc(n7)[C]8(C)CCCc9sc(N)c(C#N)c89)c4 | | InChi: | InChI=1S/C50H60N12O6S2/c1-29(2)41(47(65)62-27-34(63)22-37(62)46(64)54-25-32-11-13-33(14-12-32)43-31(4)55-28-69-43)38-23-40(58-67-38)66-21-7-6-18-60-19-9-20-61(30(3)26-60)49-53-17-15-36(56-49)45-57-48(68-59-45)50(5)16-8-10-39-42(50)35(24-51)44(52)70-39/h11-15,17,23,28-30,34,37,41,63H,6-10,16,18-22,25-27,52H2,1-5H3,(H,54,64)/t30-,34+,37-,41+,50-/m0/s1 | | 定義日: | 2023-10-23 | | 最終更新日: | 2023-12-01 | | 公開日: | 2023-12-06 | | 識別子（ID）: | (2~{S},4~{R})-1-[(2~{R})-2-[3-[4-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
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 | | WSL | | 表記: | (2S)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol | | 組成式: | C15 H14 Cl F N6 O2 | | SMILES: | N[CH](CO)Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F)cc2 | | InChi: | InChI=1S/C15H14ClFN6O2/c16-10-5-13(17)15(19-6-10)25-12-3-1-9(2-4-12)14-20-22-23(21-14)7-11(18)8-24/h1-6,11,24H,7-8,18H2/t11-/m0/s1 | | 定義日: | 2023-10-11 | | 最終更新日: | 2023-12-01 | | 公開日: | 2023-12-06 | | 識別子（ID）: | (2~{S})-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol |
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 | | Y8O | | 表記: | (1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | | 組成式: | C24 H37 F2 N5 O4 | | SMILES: | CC1(C)C2C(C(=O)NC(C=N)CC3CCCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)F)C(C)(C)C | | InChi: | InChI=1S/C24H37F2N5O4/c1-23(2,3)17(30-21(34)18(25)26)22(35)31-11-14-15(24(14,4)5)16(31)20(33)29-13(10-27)9-12-7-6-8-28-19(12)32/h10,12-18,27H,6-9,11H2,1-5H3,(H,28,32)(H,29,33)(H,30,34)/b27-10-/t12-,13-,14-,15-,16-,17+/m0/s1 | | 定義日: | 2023-01-12 | | 最終更新日: | 2023-12-01 | | 公開日: | 2023-12-06 | | 識別子（ID）: | (1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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 | | WEE | | 表記: | (2R)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol | | 組成式: | C15 H14 Cl F N6 O2 | | SMILES: | N[CH](CO)Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F)cc2 | | InChi: | InChI=1S/C15H14ClFN6O2/c16-10-5-13(17)15(19-6-10)25-12-3-1-9(2-4-12)14-20-22-23(21-14)7-11(18)8-24/h1-6,11,24H,7-8,18H2/t11-/m1/s1 | | 定義日: | 2023-10-04 | | 最終更新日: | 2023-12-01 | | 公開日: | 2023-12-06 | | 識別子（ID）: | (2~{R})-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol |
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 | | WYL | | 表記: | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide | | 組成式: | C50 H62 N14 O6 S2 | | SMILES: | CC(C)[CH](n1cc(OCCCCN2CCCN([CH](C)C2)c3nccc(n3)c4noc(n4)[C]5(C)CCCc6sc(N)c(C#N)c56)nn1)C(=O)N7C[CH](O)C[CH]7C(=O)N[CH](CO)c8ccc(cc8)c9scnc9C | | InChi: | InChI=1S/C50H62N14O6S2/c1-29(2)42(47(68)63-25-34(66)22-38(63)46(67)55-37(27-65)32-11-13-33(14-12-32)43-31(4)54-28-71-43)64-26-40(58-60-64)69-21-7-6-18-61-19-9-20-62(30(3)24-61)49-53-17-15-36(56-49)45-57-48(70-59-45)50(5)16-8-10-39-41(50)35(23-51)44(52)72-39/h11-15,17,26,28-30,34,37-38,42,65-66H,6-10,16,18-22,24-25,27,52H2,1-5H3,(H,55,67)/t30-,34+,37-,38-,42-,50-/m0/s1 | | 定義日: | 2023-10-17 | | 最終更新日: | 2023-12-01 | | 公開日: | 2023-12-06 | | 識別子（ID）: | (2~{S},4~{R})-1-[(2~{S})-2-[4-[4-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-~{N}-[(1~{R})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
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 | | WYU | | 表記: | (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile | | 組成式: | C22 H26 N8 O S | | SMILES: | C[CH]1CNCCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45 | | InChi: | InChI=1S/C22H26N8OS/c1-13-12-25-8-4-10-30(13)21-26-9-6-15(27-21)19-28-20(31-29-19)22(2)7-3-5-16-17(22)14(11-23)18(24)32-16/h6,9,13,25H,3-5,7-8,10,12,24H2,1-2H3/t13-,22-/m0/s1 | | 定義日: | 2023-10-17 | | 最終更新日: | 2023-12-01 | | 公開日: | 2023-12-06 | | 識別子（ID）: | (4~{S})-2-azanyl-4-methyl-4-[3-[2-[(2~{S})-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile |
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 | | WID | | 表記: | (2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-yl]propan-1-ol | | 組成式: | C20 H19 F N6 O2 | | SMILES: | N[CH](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F)c4[nH]ncc4)cc2 | | InChi: | InChI=1S/C20H19FN6O2/c21-17-9-14(18-5-7-24-25-18)10-23-20(17)29-16-3-1-13(2-4-16)19-6-8-27(26-19)11-15(22)12-28/h1-10,15,28H,11-12,22H2,(H,24,25)/t15-/m0/s1 | | 定義日: | 2023-10-04 | | 最終更新日: | 2023-12-01 | | 公開日: | 2023-12-06 | | 識別子（ID）: | (2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-yl]propan-1-ol |
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 | | I9V | | 表記: | 2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid | | 組成式: | C14 H16 Cl N5 O4 S | | SMILES: | CC(C)(N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(O)=O | | InChi: | InChI=1S/C14H16ClN5O4S/c1-14(2,12(21)22)20-25(23,24)7-3-4-8-9(5-7)11(19-13(16)17)18-6-10(8)15/h3-6,20H,1-2H3,(H,21,22)(H4,16,17,18,19) | | 別名: | UK-371804 | | 定義日: | 2022-06-20 | | 最終更新日: | 2023-12-01 | | 公開日: | 2023-12-06 | | 識別子（ID）: | 2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid |
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 | | AV0 | | 表記: | Lauryl Maltose Neopentyl Glycol | | 組成式: | C47 H88 O22 | | SMILES: | C2(C(C(O)C(OC1OC(CO)C(O)C(O)C1O)C(CO)O2)O)OCC(CCCCCCCCCC)(CCCCCCCCCC)COC4OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O | | InChi: | InChI=1S/C47H88O22/c1-3-5-7-9-11-13-15-17-19-47(20-18-16-14-12-10-8-6-4-2,25-62-43-39(60)35(56)41(29(23-50)66-43)68-45-37(58)33(54)31(52)27(21-48)64-45)26-63-44-40(61)36(57)42(30(24-51)67-44)69-46-38(59)34(55)32(53)28(22-49)65-46/h27-46,48-61H,3-26H2,1-2H3/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1 | | 別名: | 2,2-didecylpropane-1,3-bis-b-D-maltopyranoside | | 定義日: | 2018-11-21 | | 最終更新日: | 2023-12-01 | | 公開日: | 2019-03-27 | | 識別子（ID）: | 2-decyl-2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}dodecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside |
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 | | SRM | | 表記: | SIROHEME | | 組成式: | C42 H44 Fe N4 O16 | | SMILES: | O=C(O)CCC=6C7=Cc1c(c(c2n1[Fe]84N5C(=CC3=C(CCC(=O)O)C(C(=C2)N34)(C)CC(=O)O)C(C(=C5C=C(C=6CC(=O)O)N78)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O | | InChi: | InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29 | | 定義日: | 1999-07-08 | | 最終更新日: | 2023-11-29 | | 識別子（ID）: | {3,3',3'',3'''-[(8S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-8,13,22,24-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(4-)}iron |
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 | | EXA | | 表記: | N~6~-[(R)-[(E)-(1-carboxyethylidene)amino]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl]-L-lysine | | 組成式: | C17 H27 N4 O9 P | | SMILES: | Oc1c(C(N=C(/C)C(=O)O)NCCCCC(N)C(=O)O)c(cnc1C)COP(=O)(O)O | | InChi: | InChI=1S/C17H27N4O9P/c1-9-14(22)13(11(7-20-9)8-30-31(27,28)29)15(21-10(2)16(23)24)19-6-4-3-5-12(18)17(25)26/h7,12,15,19,22H,3-6,8,18H2,1-2H3,(H,23,24)(H,25,26)(H2,27,28,29)/b21-10+/t12-,15+/m0/s1 | | 定義日: | 2017-03-01 | | 最終更新日: | 2023-11-27 | | 公開日: | 2018-03-07 | | 識別子（ID）: | N~6~-[(R)-[(E)-(1-carboxyethylidene)amino]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl]-L-lysine |
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