| EIB | 表記: | [(3S,3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methyl-4-oxidanyl-but-2-enoate | 組成式: | C24 H32 O9 | SMILES: | C[CH]1[CH]2[CH](CC(=CC[CH](OC(C)=O)C(=C[CH]2OC1=O)C)COC(C)=O)OC(=O)C(C)=CCO | InChi: | InChI=1S/C24H32O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,15,19-22,25H,7,9,11-12H2,1-5H3/b13-8+,14-10+,18-6-/t15-,19-,20+,21+,22-/m0/s1 | 別名: | Bound form of Eupalinolide B | 定義日: | 2020-07-03 | 最終更新日: | 2022-08-19 | 公開日: | 2022-08-24 | 識別子(ID): | [(3~{S},3~{a}~{R},4~{R},6~{Z},9~{S},10~{E},11~{a}~{R})-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3~{a},4,5,8,9,11~{a}-hexahydro-3~{H}-cyclodeca[b]furan-4-yl] (~{E})-2-methyl-4-oxidanyl-but-2-enoate |
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| HOI | 表記: | ~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide | 組成式: | C31 H29 N3 O5 | SMILES: | COc1ccc(cc1COc2ccc(NC(C)=O)cc2)[CH]3Nc4cccc(O)c4C(=O)N3Cc5ccccc5 | InChi: | InChI=1S/C31H29N3O5/c1-20(35)32-24-12-14-25(15-13-24)39-19-23-17-22(11-16-28(23)38-2)30-33-26-9-6-10-27(36)29(26)31(37)34(30)18-21-7-4-3-5-8-21/h3-17,30,33,36H,18-19H2,1-2H3,(H,32,35)/t30-/m0/s1 | 定義日: | 2022-05-26 | 最終更新日: | 2022-08-12 | 公開日: | 2022-08-17 | 識別子(ID): | ~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide |
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| TKO | 表記: | (4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine | 組成式: | C12 H8 Br N3 O | SMILES: | Brc1cc2c(nc(N)nc2cc1)c1ccco1 | InChi: | InChI=1S/C12H8BrN3O/c13-7-3-4-9-8(6-7)11(16-12(14)15-9)10-2-1-5-17-10/h1-6H,(H2,14,15,16) | 定義日: | 2022-07-27 | 最終更新日: | 2022-08-05 | 公開日: | 2022-08-10 | 識別子(ID): | (4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine |
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| I2S | 表記: | (7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one | 組成式: | C24 H20 Cl N3 O3 S | SMILES: | Cc1ccc(cc1)S(=O)(=O)n1cc2CCNC3=CC(=NCc4ccc(Cl)cc4)C(=O)c1c32 | InChi: | InChI=1S/C24H20ClN3O3S/c1-15-2-8-19(9-3-15)32(30,31)28-14-17-10-11-26-20-12-21(24(29)23(28)22(17)20)27-13-16-4-6-18(25)7-5-16/h2-9,12,14,26H,10-11,13H2,1H3/b27-21- | 定義日: | 2022-01-07 | 最終更新日: | 2022-08-05 | 公開日: | 2022-08-10 | 識別子(ID): | (7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one |
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| IQC | 表記: | 1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one | 組成式: | C32 H38 Cl F N8 O | SMILES: | CCC(=O)N1CC2(CCN(CC2)c3nc(NC4CCN(C)CC4)nc5c(F)c(c(Cl)cc35)c6c(C)ccc7[nH]ncc67)C1 | InChi: | InChI=1S/C32H38ClFN8O/c1-4-25(43)42-17-32(18-42)9-13-41(14-10-32)30-21-15-23(33)27(26-19(2)5-6-24-22(26)16-35-39-24)28(34)29(21)37-31(38-30)36-20-7-11-40(3)12-8-20/h5-6,15-16,20H,4,7-14,17-18H2,1-3H3,(H,35,39)(H,36,37,38) | 定義日: | 2022-07-11 | 最終更新日: | 2022-08-05 | 公開日: | 2022-08-10 | 識別子(ID): | 1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one |
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| IQN | 表記: | 1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one | 組成式: | C33 H39 Cl F N7 O2 | SMILES: | CCN1CCC(CC1)Oc2nc(N3CCC4(CC3)CN(C4)C(=O)CC)c5cc(Cl)c(c(F)c5n2)c6c(C)ccc7[nH]ncc67 | InChi: | InChI=1S/C33H39ClFN7O2/c1-4-26(43)42-18-33(19-42)10-14-41(15-11-33)31-22-16-24(34)28(27-20(3)6-7-25-23(27)17-36-39-25)29(35)30(22)37-32(38-31)44-21-8-12-40(5-2)13-9-21/h6-7,16-17,21H,4-5,8-15,18-19H2,1-3H3,(H,36,39) | 定義日: | 2022-07-11 | 最終更新日: | 2022-08-05 | 公開日: | 2022-08-10 | 識別子(ID): | 1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one |
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| SO9 | 表記: | (1S,2S,3R,4R)-3-({2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide | 組成式: | C25 H26 N6 O2 S | SMILES: | NC(=O)C1C2C=CC(C2)C1Nc1nc(nc2ccsc12)Nc1cc(ccc1)C(=O)N1CCCC1 | InChi: | InChI=1S/C25H26N6O2S/c26-22(32)19-14-6-7-15(12-14)20(19)29-23-21-18(8-11-34-21)28-25(30-23)27-17-5-3-4-16(13-17)24(33)31-9-1-2-10-31/h3-8,11,13-15,19-20H,1-2,9-10,12H2,(H2,26,32)(H2,27,28,29,30)/t14-,15+,19+,20-/m1/s1 | 定義日: | 2022-07-07 | 最終更新日: | 2022-07-29 | 公開日: | 2022-08-03 | 識別子(ID): | (1S,2S,3R,4R)-3-({2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide |
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| V6K | 表記: | (~{E})-2-cyano-3-(4-hydroxyphenyl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide | 組成式: | C16 H19 N3 O3 | SMILES: | Oc1ccc(cc1)C=C(C#N)C(=O)NCCN2CCOCC2 | InChi: | InChI=1S/C16H19N3O3/c17-12-14(11-13-1-3-15(20)4-2-13)16(21)18-5-6-19-7-9-22-10-8-19/h1-4,11,20H,5-10H2,(H,18,21)/b14-11+ | 定義日: | 2021-04-20 | 最終更新日: | 2022-07-29 | 公開日: | 2022-08-03 | 識別子(ID): | (~{E})-2-cyano-3-(4-hydroxyphenyl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide |
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| ZMJ | 表記: | N-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide | 組成式: | C18 H18 N2 O3 S | SMILES: | CCS(=O)(=O)Nc1cccc(c1)C1=CN(C)C(=O)c2ccccc12 | InChi: | InChI=1S/C18H18N2O3S/c1-3-24(22,23)19-14-8-6-7-13(11-14)17-12-20(2)18(21)16-10-5-4-9-15(16)17/h4-12,19H,3H2,1-2H3 | 定義日: | 2021-05-07 | 最終更新日: | 2022-07-29 | 公開日: | 2022-08-03 | 識別子(ID): | N-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide |
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| ZMM | 表記: | 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one | 組成式: | C20 H18 N2 O2 | SMILES: | O=C1CCCN1c1cccc(c1)C1=CN(C)C(=O)c2ccccc12 | InChi: | InChI=1S/C20H18N2O2/c1-21-13-18(16-8-2-3-9-17(16)20(21)24)14-6-4-7-15(12-14)22-11-5-10-19(22)23/h2-4,6-9,12-13H,5,10-11H2,1H3 | 定義日: | 2021-05-07 | 最終更新日: | 2022-07-29 | 公開日: | 2022-08-03 | 識別子(ID): | 2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one |
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| 5RK | 表記: | (2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol | 組成式: | C25 H30 N2 O5 | SMILES: | OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc(cc1C)c1ccco1 | InChi: | InChI=1S/C25H30N2O5/c1-16-11-19(23-3-2-10-32-23)8-9-20(16)26-12-17-4-6-18(7-5-17)13-27-14-22(29)25(31)24(30)21(27)15-28/h2-11,21-22,24-26,28-31H,12-15H2,1H3/t21-,22+,24-,25-/m1/s1 | 定義日: | 2021-07-23 | 最終更新日: | 2022-07-29 | 公開日: | 2022-08-03 | 識別子(ID): | (2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol |
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| N49 | 表記: | N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide | 組成式: | C24 H21 Cl N2 O4 S | SMILES: | CCS(=O)(=O)Nc1cc(C2=CN(C)C(=O)c3ccccc23)c(Oc2ccc(Cl)cc2)cc1 | InChi: | InChI=1S/C24H21ClN2O4S/c1-3-32(29,30)26-17-10-13-23(31-18-11-8-16(25)9-12-18)21(14-17)22-15-27(2)24(28)20-7-5-4-6-19(20)22/h4-15,26H,3H2,1-2H3 | 定義日: | 2021-05-07 | 最終更新日: | 2022-07-29 | 公開日: | 2022-08-03 | 識別子(ID): | N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide |
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| V6N | 表記: | (~{E})-2-cyano-3-(2~{H}-indazol-6-yl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide | 組成式: | C17 H19 N5 O2 | SMILES: | O=C(NCCN1CCOCC1)C(=Cc2ccc3c[nH]nc3c2)C#N | InChi: | InChI=1S/C17H19N5O2/c18-11-15(9-13-1-2-14-12-20-21-16(14)10-13)17(23)19-3-4-22-5-7-24-8-6-22/h1-2,9-10,12H,3-8H2,(H,19,23)(H,20,21)/b15-9+ | 定義日: | 2021-04-20 | 最終更新日: | 2022-07-22 | 公開日: | 2022-07-27 | 識別子(ID): | (~{E})-2-cyano-3-(2~{H}-indazol-6-yl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide |
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| NKF | 表記: | 2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile | 組成式: | C22 H24 N6 O | SMILES: | N#Cc1cccc(c1C)C(C)Nc1nnc(C)c2cnc(cc12)N1CCOCC1 | InChi: | InChI=1S/C22H24N6O/c1-14-17(12-23)5-4-6-18(14)15(2)25-22-19-11-21(28-7-9-29-10-8-28)24-13-20(19)16(3)26-27-22/h4-6,11,13,15H,7-10H2,1-3H3,(H,25,27)/t15-/m1/s1 | 定義日: | 2022-04-05 | 最終更新日: | 2022-07-22 | 公開日: | 2022-07-27 | 識別子(ID): | 2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile |
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| QG5 | 表記: | (1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | 組成式: | C18 H15 N5 O2 | SMILES: | NC(=O)c1c2nc3ccccc3nc2n(c1N)c1cc(O)ccc1C | InChi: | InChI=1S/C18H15N5O2/c1-9-6-7-10(24)8-13(9)23-16(19)14(17(20)25)15-18(23)22-12-5-3-2-4-11(12)21-15/h2-8,24H,19H2,1H3,(H2,20,25) | 定義日: | 2022-06-09 | 最終更新日: | 2022-07-22 | 公開日: | 2022-07-27 | 識別子(ID): | (1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide |
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| QGR | 表記: | (1P)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | 組成式: | C19 H16 Br N5 O2 | SMILES: | NC(=O)c1c2nc3cc(Br)ccc3nc2n(c1N)c1c(C)ccc(O)c1C | InChi: | InChI=1S/C19H16BrN5O2/c1-8-3-6-13(26)9(2)16(8)25-17(21)14(18(22)27)15-19(25)24-11-5-4-10(20)7-12(11)23-15/h3-7,26H,21H2,1-2H3,(H2,22,27) | 定義日: | 2022-06-09 | 最終更新日: | 2022-07-22 | 公開日: | 2022-07-27 | 識別子(ID): | (1P)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide |
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| QGY | 表記: | (1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | 組成式: | C19 H16 Br N5 O2 | SMILES: | NC(=O)c1c2nc3c(Br)cccc3nc2n(c1N)c1c(C)ccc(O)c1C | InChi: | InChI=1S/C19H16BrN5O2/c1-8-6-7-12(26)9(2)16(8)25-17(21)13(18(22)27)15-19(25)23-11-5-3-4-10(20)14(11)24-15/h3-7,26H,21H2,1-2H3,(H2,22,27) | 定義日: | 2022-06-09 | 最終更新日: | 2022-07-22 | 公開日: | 2022-07-27 | 識別子(ID): | (1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide |
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| GJ9 | 表記: | (1R)-4-[7-(3-carboxypropoxy)-6-methylquinolin-8-yl]-1-{[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-1-ium | 組成式: | C28 H38 N5 O4 S | SMILES: | O=C(O)CCCOc1c(C)cc2cccnc2c1N1CCC[NH+](CC1)Cc1csc(n1)N1CCC(O)CC1 | InChi: | InChI=1S/C28H37N5O4S/c1-20-17-21-5-2-9-29-25(21)26(27(20)37-16-3-6-24(35)36)32-11-4-10-31(14-15-32)18-22-19-38-28(30-22)33-12-7-23(34)8-13-33/h2,5,9,17,19,23,34H,3-4,6-8,10-16,18H2,1H3,(H,35,36)/p+1 | 定義日: | 2022-01-03 | 最終更新日: | 2022-07-22 | 公開日: | 2022-07-27 | 識別子(ID): | (1R)-4-[7-(3-carboxypropoxy)-6-methylquinolin-8-yl]-1-{[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-1-ium |
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| 4I1 | 表記: | Petroselinic acid | 組成式: | C18 H34 O2 | SMILES: | CCCCCCCCCCCC=CCCCCC(O)=O | InChi: | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- | 定義日: | 2021-07-27 | 最終更新日: | 2022-07-22 | 公開日: | 2022-07-27 | 識別子(ID): | (~{Z})-octadec-6-enoic acid |
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| SR6 | 表記: | dolastatin-10 | 組成式: | C42 H68 N6 O6 S | SMILES: | O=C(NC(Cc1ccccc1)c1nccs1)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C | InChi: | InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1 | 別名: | N,N-dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide | 定義日: | 2022-07-07 | 最終更新日: | 2022-07-15 | 公開日: | 2022-07-20 | 識別子(ID): | N,N-dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide |
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| NN6 | 表記: | ~{N}-[azanyl(azanylidene)methylidene]-5-fluoranyl-8-[2,4,6-tris(fluoranyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide | 組成式: | C17 H14 F4 N4 O | SMILES: | NC(N)=N/C(=O)N1CCc2c(C1)c(ccc2F)c1c(F)cc(F)cc1F | InChi: | InChI=1S/C17H14F4N4O/c18-8-5-13(20)15(14(21)6-8)10-1-2-12(19)9-3-4-25(7-11(9)10)17(26)24-16(22)23/h1-2,5-6H,3-4,7H2,(H4,22,23,24,26) | 定義日: | 2022-04-06 | 最終更新日: | 2022-07-15 | 公開日: | 2022-07-20 | 識別子(ID): | N-(diaminomethylidene)-5-fluoro-8-(2,4,6-trifluorophenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide |
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| 7VB | 表記: | N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide | 組成式: | C26 H38 N4 O6 | SMILES: | CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(=C)C)C(=O)NC(CC1CCNC1=O)CO | InChi: | InChI=1S/C26H38N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,17,19-22,31H,1,10-15H2,2-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1 | 定義日: | 2021-08-23 | 最終更新日: | 2022-07-15 | 公開日: | 2022-07-20 | 識別子(ID): | N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide |
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| J7O | 表記: | 5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide | 組成式: | C31 H28 Br N5 O5 | SMILES: | CNC(=O)c1cc(Br)cc(c1N2CC[C]3(C2)CN(C[CH]3c4ccccc4)C(=O)c5cncc6cc(O)ccc56)[N+]([O-])=O | InChi: | InChI=1S/C31H28BrN5O5/c1-33-29(39)24-12-21(32)13-27(37(41)42)28(24)35-10-9-31(17-35)18-36(16-26(31)19-5-3-2-4-6-19)30(40)25-15-34-14-20-11-22(38)7-8-23(20)25/h2-8,11-15,26,38H,9-10,16-18H2,1H3,(H,33,39)/t26-,31+/m1/s1 | 定義日: | 2021-04-20 | 最終更新日: | 2022-07-15 | 公開日: | 2022-07-20 | 識別子(ID): | 5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide |
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| J7R | 表記: | ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide | 組成式: | C24 H24 Br N5 O4 | SMILES: | CNC(=O)c1cc(Br)cc(c1N[CH]2CCCC[CH]2NC(=O)c3cncc4ccccc34)[N](=O)=O | InChi: | InChI=1S/C24H24BrN5O4/c1-26-23(31)17-10-15(25)11-21(30(33)34)22(17)28-19-8-4-5-9-20(19)29-24(32)18-13-27-12-14-6-2-3-7-16(14)18/h2-3,6-7,10-13,19-20,28H,4-5,8-9H2,1H3,(H,26,31)(H,29,32)/t19-,20+/m1/s1 | 定義日: | 2021-04-21 | 最終更新日: | 2022-07-15 | 公開日: | 2022-07-20 | 識別子(ID): | ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide |
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| WYG | 表記: | [(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid | 組成式: | C12 H14 N4 O3 | SMILES: | c3cc2c(N1CC(CC(=O)O)OCC1)ncnc2n3 | InChi: | InChI=1S/C12H14N4O3/c17-10(18)5-8-6-16(3-4-19-8)12-9-1-2-13-11(9)14-7-15-12/h1-2,7-8H,3-6H2,(H,17,18)(H,13,14,15)/t8-/m1/s1 | 定義日: | 2020-11-17 | 最終更新日: | 2022-07-08 | 公開日: | 2022-07-13 | 識別子(ID): | [(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid |
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