| CWE | 表記: | R-naringenin | 組成式: | C15 H12 O5 | SMILES: | Oc1ccc(cc1)[CH]2CC(=O)c3c(O)cc(O)cc3O2 | InChi: | InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m1/s1 | 定義日: | 2017-12-11 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | (2~{R})-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one |
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| D9W | 表記: | ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | 組成式: | C17 H17 Br N4 O2 | SMILES: | C[C]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2 | InChi: | InChI=1S/C17H17BrN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1 | 定義日: | 2018-01-11 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide |
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| BZW | 表記: | 4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide | 組成式: | C20 H23 N3 O4 S | SMILES: | CC(=O)N1CCN(C[CH]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O | InChi: | InChI=1S/C20H23N3O4S/c1-15(24)23-12-11-22(14-18(23)13-16-5-3-2-4-6-16)20(25)17-7-9-19(10-8-17)28(21,26)27/h2-10,18H,11-14H2,1H3,(H2,21,26,27)/t18-/m0/s1 | 定義日: | 2017-11-02 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | 4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide |
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| DVK | 表記: | 2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol | 組成式: | C10 H23 N3 O | SMILES: | NCCCCN1CCN(CCO)CC1 | InChi: | InChI=1S/C10H23N3O/c11-3-1-2-4-12-5-7-13(8-6-12)9-10-14/h14H,1-11H2 | 定義日: | 2018-02-02 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | 2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol |
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| DVQ | 表記: | 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol | 組成式: | C8 H18 N2 O2 | SMILES: | OCCN1CCN(CCO)CC1 | InChi: | InChI=1S/C8H18N2O2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h11-12H,1-8H2 | 定義日: | 2018-02-02 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol |
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| E1T | 表記: | 1,8-naphthyridine-2-carboxylic acid | 組成式: | C9 H6 N2 O2 | SMILES: | OC(=O)c1ccc2cccnc2n1 | InChi: | InChI=1S/C9H6N2O2/c12-9(13)7-4-3-6-2-1-5-10-8(6)11-7/h1-5H,(H,12,13) | 定義日: | 2018-02-09 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | 1,8-naphthyridine-2-carboxylic acid |
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| E7E | 表記: | ~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide | 組成式: | C17 H16 N4 O2 | SMILES: | NCc1cccc(NC(=O)c2cccc3[nH]c(cc23)C(N)=O)c1 | InChi: | InChI=1S/C17H16N4O2/c18-9-10-3-1-4-11(7-10)20-17(23)12-5-2-6-14-13(12)8-15(21-14)16(19)22/h1-8,21H,9,18H2,(H2,19,22)(H,20,23) | 定義日: | 2018-02-26 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | ~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide |
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| E7H | 表記: | 4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide | 組成式: | C20 H24 N4 O2 | SMILES: | NC(=O)c1[nH]c2cccc(NC(=O)C34C[CH]5C[CH](CC(N)(C5)C3)C4)c2c1 | InChi: | InChI=1S/C20H24N4O2/c21-17(25)16-5-13-14(23-16)2-1-3-15(13)24-18(26)19-6-11-4-12(7-19)9-20(22,8-11)10-19/h1-3,5,11-12,23H,4,6-10,22H2,(H2,21,25)(H,24,26)/t11-,12+,19+,20- | 定義日: | 2018-02-26 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | 4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide |
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| E7W | 表記: | (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid | 組成式: | C22 H25 N5 O2 | SMILES: | NCc1cccc(Nc2nc(N[CH]3CCCC[CH]3C(O)=O)nc4ccccc24)c1 | InChi: | InChI=1S/C22H25N5O2/c23-13-14-6-5-7-15(12-14)24-20-16-8-1-3-10-18(16)25-22(27-20)26-19-11-4-2-9-17(19)21(28)29/h1,3,5-8,10,12,17,19H,2,4,9,11,13,23H2,(H,28,29)(H2,24,25,26,27)/t17-,19+/m1/s1 | 定義日: | 2018-02-27 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid |
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| E82 | 表記: | 3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide | 組成式: | C24 H24 N2 O | SMILES: | NCc1cccc(c1)c2cccc(c2)C(=O)N[CH]3CCCc4ccccc34 | InChi: | InChI=1S/C24H24N2O/c25-16-17-6-3-9-19(14-17)20-10-4-11-21(15-20)24(27)26-23-13-5-8-18-7-1-2-12-22(18)23/h1-4,6-7,9-12,14-15,23H,5,8,13,16,25H2,(H,26,27)/t23-/m0/s1 | 定義日: | 2018-02-27 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | 3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide |
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| E85 | 表記: | 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol | 組成式: | C18 H17 N7 O | SMILES: | NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1 | InChi: | InChI=1S/C18H17N7O/c19-9-11-3-1-4-12(7-11)23-18-15-16(20-10-21-17(15)24-25-18)22-13-5-2-6-14(26)8-13/h1-8,10,26H,9,19H2,(H3,20,21,22,23,24,25) | 定義日: | 2018-02-27 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol |
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| E88 | 表記: | (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid | 組成式: | C20 H23 N5 O2 | SMILES: | CC(C)[CH](Nc1nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O | InChi: | InChI=1S/C20H23N5O2/c1-12(2)17(19(26)27)24-20-23-16-9-4-3-8-15(16)18(25-20)22-14-7-5-6-13(10-14)11-21/h3-10,12,17H,11,21H2,1-2H3,(H,26,27)(H2,22,23,24,25)/t17-/m0/s1 | 定義日: | 2018-02-27 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid |
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| E8B | 表記: | ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide | 組成式: | C18 H22 N2 O | SMILES: | CC(C)CC(=O)Nc1cccc(c1)c2cccc(CN)c2 | InChi: | InChI=1S/C18H22N2O/c1-13(2)9-18(21)20-17-8-4-7-16(11-17)15-6-3-5-14(10-15)12-19/h3-8,10-11,13H,9,12,19H2,1-2H3,(H,20,21) | 定義日: | 2018-02-27 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide |
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| 8UC | 表記: | (3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile | 組成式: | C23 H20 F N5 O | SMILES: | Cc1[nH]nc2OC(=C(C#N)[C]3(c4cc(cc(F)c4CC3(C)C)c5ccncc5)c12)N | InChi: | InChI=1S/C23H20FN5O/c1-12-19-21(29-28-12)30-20(26)17(11-25)23(19)16-8-14(13-4-6-27-7-5-13)9-18(24)15(16)10-22(23,2)3/h4-9H,10,26H2,1-3H3,(H,28,29)/t23-/m1/s1 | 定義日: | 2017-09-26 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | (3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile |
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| 8UF | 表記: | 2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid | 組成式: | C25 H28 F N5 O3 | SMILES: | Cc1[nH]nc2OC(=C(C#N)[C]3(c4cc(cc(F)c4CC3(C)C)N5CCC(CC5)CC(O)=O)c12)N | InChi: | InChI=1S/C25H28FN5O3/c1-13-21-23(30-29-13)34-22(28)18(12-27)25(21)17-9-15(10-19(26)16(17)11-24(25,2)3)31-6-4-14(5-7-31)8-20(32)33/h9-10,14H,4-8,11,28H2,1-3H3,(H,29,30)(H,32,33)/t25-/m1/s1 | 定義日: | 2017-09-26 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | 2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid |
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| 8UO | 表記: | 2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]ethanoic acid | 組成式: | C24 H28 F N5 O3 | SMILES: | CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N | InChi: | InChI=1S/C24H28FN5O3/c1-13(2)24(19(12-26)22(27)33-23-21(24)14(3)28-29-23)16-9-17(25)11-18(10-16)30-6-4-15(5-7-30)8-20(31)32/h9-11,13,15H,4-8,27H2,1-3H3,(H,28,29)(H,31,32)/t24-/m0/s1 | 定義日: | 2017-09-26 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | 2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]ethanoic acid |
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| 8XL | 表記: | 3-[(Z)-2-isocyanoethenyl]-1H-indole | 組成式: | C11 H8 N2 | SMILES: | c2ccc1c([C@H]=[C@H][N+]#[C-])cnc1c2 | InChi: | InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6- | 定義日: | 2017-11-01 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | 3-[(Z)-2-isocyanoethenyl]-1H-indole |
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| F2W | 表記: | 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium | 組成式: | C12 H18 N O2 | SMILES: | COc1cc2CC[NH+](C)Cc2cc1OC | InChi: | InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3/p+1 | 定義日: | 2018-05-22 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium |
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| F2Z | 表記: | 6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-one | 組成式: | C11 H13 N O3 | SMILES: | COc1cc2CNC(=O)Cc2cc1OC | InChi: | InChI=1S/C11H13NO3/c1-14-9-3-7-5-11(13)12-6-8(7)4-10(9)15-2/h3-4H,5-6H2,1-2H3,(H,12,13) | 定義日: | 2018-05-22 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | 6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-one |
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| SG9 | 表記: | Spongistatin-1 | 組成式: | C63 H95 Cl O21 | SMILES: | CO[CH]1C[CH]2CC(=O)[CH](C)[CH](OC(C)=O)[CH](C)C(=C)C[CH]3C[C](C)(O)C[C]4(C[CH](C[CH](CC(=O)O[CH]5[CH](C)[CH](O[CH](CC(=C)C[CH](O)C=CC(Cl)=C)[CH]5O)[CH](O)[C]6(O)C[CH](O)[CH](C)[CH](CCCC=C[CH]7C[CH](O)C[C](C1)(O2)O7)O6)O4)OC(C)=O)O3 | InChi: | InChI=1S/C63H95ClO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13-,18-17+/t36-,37-,38-,39-,42-,43+,44+,45+,46-,47+,48+,49+,51+,52-,53-,55-,56+,57-,58-,59+,60+,61-,62-,63-/m1/s1 | 定義日: | 2018-01-18 | 最終更新日: | 2018-05-25 | 公開日: | 2018-05-30 |
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| 9EN | 表記: | ~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide | 組成式: | C16 H20 F N3 O3 S | SMILES: | CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(N3CCSCC3)c(F)c2 | InChi: | InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 | 定義日: | 2017-05-12 | 最終更新日: | 2018-05-25 | 公開日: | 2018-05-30 | 識別子(ID): | ~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide |
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| 8FH | 表記: | 2,2,2-tris-chloroethanol | 組成式: | C2 H3 Cl3 O | SMILES: | OCC(Cl)(Cl)Cl | InChi: | InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2 | 定義日: | 2017-02-05 | 最終更新日: | 2018-05-25 | 公開日: | 2018-05-30 | 識別子(ID): | 2,2,2-tris(chloranyl)ethanol |
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| 9TV | 表記: | 3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide | 組成式: | C20 H21 N5 O | SMILES: | c3(nnc(c1ccc2c(c1)CCCC2)c3)NC(CCc4ncccn4)=O | InChi: | InChI=1S/C20H21N5O/c26-20(9-8-18-21-10-3-11-22-18)23-19-13-17(24-25-19)16-7-6-14-4-1-2-5-15(14)12-16/h3,6-7,10-13H,1-2,4-5,8-9H2,(H2,23,24,25,26) | 定義日: | 2017-06-07 | 最終更新日: | 2018-05-25 | 公開日: | 2018-05-30 | 識別子(ID): | 3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide |
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| 9WT | 表記: | Cefepime | 組成式: | C19 H25 N6 O5 S2 | SMILES: | CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CCCC3)c4csc(N)n4 | InChi: | InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1 | 定義日: | 2017-07-20 | 最終更新日: | 2018-05-25 | 公開日: | 2018-05-30 | 識別子(ID): | (6~{R},7~{R})-7-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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| 9X5 | 表記: | 5-methyl-7~{H}-benzo[d][2]benzazepine | 組成式: | C15 H13 N | SMILES: | CC1=NCc2ccccc2c3ccccc13 | InChi: | InChI=1S/C15H13N/c1-11-13-7-4-5-9-15(13)14-8-3-2-6-12(14)10-16-11/h2-9H,10H2,1H3 | 定義日: | 2017-07-21 | 最終更新日: | 2018-05-25 | 公開日: | 2018-05-30 | 識別子(ID): | 5-methyl-7~{H}-benzo[d][2]benzazepine |
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