 | | 7UV | | 表記: | (3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid | | 組成式: | C14 H13 B2 Cl O3 | | SMILES: | c1(BO)ccc(c(c1)Cl)[C@H]=[C@H]c2cc(ccc2)B(O)O | | InChi: | InChI=1S/C14H13B2ClO3/c17-14-9-12(15-18)7-6-11(14)5-4-10-2-1-3-13(8-10)16(19)20/h1-9,15,18-20H/b5-4+ | | 定義日: | 2016-12-06 | | 最終更新日: | 2017-09-22 | | 公開日: | 2017-09-27 | | 識別子（ID）: | (3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid |
|
 | | 7VG | | 表記: | {3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid | | 組成式: | C14 H12 B Cl O4 | | SMILES: | c1(B(O)O)cc(c(cc1)[C@H]=[C@H]c2cc(cc(c2)O)O)Cl | | InChi: | InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+ | | 定義日: | 2016-12-07 | | 最終更新日: | 2017-09-22 | | 公開日: | 2017-09-27 | | 識別子（ID）: | {3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid |
|
 | | 747 | | 表記: | (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(E)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one | | 組成式: | C12 H9 F2 N3 O3 | | SMILES: | Fc2cc([C@H]=C1C(=O)N(C(=N1)C=NO)C)cc(c2O)F | | InChi: | InChI=1S/C12H9F2N3O3/c1-17-10(5-15-20)16-9(12(17)19)4-6-2-7(13)11(18)8(14)3-6/h2-5,18,20H,1H3/b9-4-,15-5+ | | 定義日: | 2016-08-22 | | 最終更新日: | 2017-09-22 | | 公開日: | 2017-09-27 | | 識別子（ID）: | (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(E)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one |
|
 | | IWW | | 表記: | [(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid | | 組成式: | C14 H12 B2 Cl2 O4 | | SMILES: | c1(cc(c(cc1)C=Cc2ccc(cc2Cl)B(O)O)Cl)B(O)O | | InChi: | InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+ | | 定義日: | 2016-12-07 | | 最終更新日: | 2017-09-22 | | 公開日: | 2017-09-27 | | 識別子（ID）: | [(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid |
|
 | | 78S | | 表記: | (2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid | | 組成式: | C20 H35 O7 P | | SMILES: | CO[P](=O)(OC)OC[CH](OCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=O | | InChi: | InChI=1S/C20H35O7P/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-26-19(20(21)22)15-27-28(23,24-5)25-6/h9,11,13,19H,7-8,10,12,14-15H2,1-6H3,(H,21,22)/b17-11+,18-13-/t19-/m1/s1 | | 定義日: | 2016-09-23 | | 最終更新日: | 2017-09-15 | | 公開日: | 2017-09-20 | | 識別子（ID）: | (2~{R})-3-dimethoxyphosphoryloxy-2-[(2~{Z},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid |
|
 | | 7B5 | | 表記: | methyl (2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate | | 組成式: | C21 H37 O7 P | | SMILES: | COC(=O)[CH](CO[P](=O)(OC)OC)OCC=C(C)CCC=C(C)CCC=C(C)C | | InChi: | InChI=1S/C21H37O7P/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-27-20(21(22)24-5)16-28-29(23,25-6)26-7/h10,12,14,20H,8-9,11,13,15-16H2,1-7H3/b18-12+,19-14-/t20-/m1/s1 | | 定義日: | 2016-09-28 | | 最終更新日: | 2017-09-15 | | 公開日: | 2017-09-20 | | 識別子（ID）: | methyl (2~{R})-3-dimethoxyphosphoryloxy-2-[(2~{Z},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate |
|
 | | CGG | | 表記: | Chlorogenic acid | | 組成式: | C16 H18 O9 | | SMILES: | O[CH]1C[C](O)(C[CH](OC(=O)C=Cc2ccc(O)c(O)c2)[CH]1O)C(O)=O | | InChi: | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12+,14-,16-/m0/s1 | | 定義日: | 2016-11-11 | | 最終更新日: | 2017-09-15 | | 公開日: | 2017-09-20 | | 識別子（ID）: | (1~{S},3~{R},4~{S},5~{S})-3-[(~{E})-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid |
|
 | | 7LZ | | 表記: | (3~{Z},5~{E},7~{R},8~{S},10~{S},11~{Z},13~{S},14~{R},15~{S},17~{S},20~{R},21~{S},22~{S})-22-[(2~{S},3~{Z})-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-8,10,14,20-tetrakis(oxidanyl)-1-oxacyclodocosa-3,5,11-trien-2-one | | 組成式: | C32 H52 O6 | | SMILES: | C[CH]1CC[CH](O)[CH](C)[CH](OC(=O)C=CC=C[CH](C)[CH](O)C[CH](O)C=C[CH](C)[CH](O)[CH](C)C1)[CH](C)C=CC=C | | InChi: | InChI=1S/C32H52O6/c1-8-9-12-24(5)32-26(7)28(34)18-15-21(2)19-25(6)31(37)23(4)16-17-27(33)20-29(35)22(3)13-10-11-14-30(36)38-32/h8-14,16-17,21-29,31-35,37H,1,15,18-20H2,2-7H3/b12-9-,13-10+,14-11-,17-16-/t21-,22+,23-,24-,25-,26-,27+,28+,29-,31-,32-/m0/s1 | | 定義日: | 2016-11-18 | | 最終更新日: | 2017-09-15 | | 公開日: | 2017-09-20 | | 識別子（ID）: | (3~{Z},5~{E},7~{R},8~{S},10~{S},11~{Z},13~{S},14~{R},15~{S},17~{S},20~{R},21~{S},22~{S})-22-[(2~{S},3~{Z})-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-8,10,14,20-tetrakis(oxidanyl)-1-oxacyclodocosa-3,5,11-trien-2-one |
|
 | | 75W | | 表記: | 4-[(E)-diazenyl]benzene-1-sulfonamide | | 組成式: | C6 H7 N3 O2 S | | SMILES: | c1(S(=O)(=O)N)ccc(/N=N)cc1 | | InChi: | InChI=1S/C6H7N3O2S/c7-9-5-1-3-6(4-2-5)12(8,10)11/h1-4,7H,(H2,8,10,11)/b9-7+ | | 定義日: | 2016-09-02 | | 最終更新日: | 2017-09-01 | | 公開日: | 2017-09-06 | | 識別子（ID）: | 4-[(E)-diazenyl]benzene-1-sulfonamide |
|
 | | 93J | | 表記: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide | | 組成式: | C24 H23 Cl F N5 O2 | | SMILES: | c21c(cc(OCC)c(NC([C@H]=CCN(C)C)=O)c1)ncc(c2Nc3cc(c(cc3)F)Cl)C#N | | InChi: | InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+ | | 定義日: | 2017-04-03 | | 最終更新日: | 2017-08-18 | | 公開日: | 2017-08-23 | | 識別子（ID）: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide |
|
 | | 6YU | | 表記: | FAD-MDL72527 adduct | | 組成式: | C39 H53 N11 O15 P2 | | SMILES: | CC(=CC=NCCCCNC[CH]=[C]=[CH2])N1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6 | | InChi: | InChI=1S/C39H53N11O15P2/c1-5-6-10-41-11-7-8-12-42-13-9-23(4)50-25-15-22(3)21(2)14-24(25)48(36-30(50)37(56)47-39(57)46-36)16-26(51)31(53)27(52)17-62-66(58,59)65-67(60,61)63-18-28-32(54)33(55)38(64-28)49-20-45-29-34(40)43-19-44-35(29)49/h6,9,13-15,19-20,26-28,31-33,38,41,51-55H,1,7-8,10-12,16-18H2,2-4H3,(H,58,59)(H,60,61)(H2,40,43,44)(H2,46,47,56,57)/b23-9+,42-13+/t26-,27+,28+,31-,32+,33+,38+/m0/s1 | | 定義日: | 2016-07-27 | | 最終更新日: | 2017-08-11 | | 公開日: | 2017-08-16 | | 識別子（ID）: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(~{E})-4-[4-(buta-2,3-dienylamino)butylimino]but-2-en-2-yl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate |
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 | | MJC | | 表記: | dolichyl phosphate mannose | | 組成式: | C61 H103 O9 P | | SMILES: | C[CH](CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C | | InChi: | InChI=1S/C61H103O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,56-65H,13-22,24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,66,67)/b47-25+,48-27?,49-29-,50-31?,51-33+,52-35+,53-37+,54-39-,55-41?/t56-,57-,58-,59+,60+,61+/m1/s1 | | 定義日: | 2016-12-08 | | 最終更新日: | 2017-08-04 | | 公開日: | 2017-08-09 | | 識別子（ID）: | [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{R},14~{E},18~{E},22~{E},30~{Z},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,14,18,22,26,30,34,38,42-decaenyl] hydrogen phosphate |
|
 | | 9A7 | | 表記: | (2E)-but-2-en-1-ol | | 組成式: | C4 H8 O | | SMILES: | OC[C@H]=[C@H]C | | InChi: | InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2+ | | 定義日: | 2017-04-12 | | 最終更新日: | 2017-07-21 | | 公開日: | 2017-07-26 | | 識別子（ID）: | (2E)-but-2-en-1-ol |
|
 | | 8JN | | 表記: | 1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione | | 組成式: | C21 H28 N4 O3 | | SMILES: | CCCCN1C(=O)N(C=CCO)c2nc([nH]c2C1=O)C34C[CH]5C[CH](CC3C5)C4 | | InChi: | InChI=1S/C21H28N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h4,6,13-15,26H,2-3,5,7-12H2,1H3,(H,22,23)/b6-4+/t13-,14+,15-,21- | | 定義日: | 2017-02-08 | | 最終更新日: | 2017-07-21 | | 公開日: | 2017-07-26 | | 識別子（ID）: | 1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione |
|
 | | YTA | | 表記: | yatakemycin-adenine nucleobase adduct | | 組成式: | C40 H34 N10 O8 S | | SMILES: | N9=CN(CC7CN(C(c1nc2cc(OC)c(cc2c1)O)=O)c6cc(O)c8nc(C(=O)N3c5c(CC3)c4cc(nc4c(c5O)OC)C(=O)SC)cc8c67)C=%10C(=C9N)N=CN=%10 | | InChi: | InChI=1S/C40H34N10O8S/c1-57-28-10-21-16(7-26(28)51)6-22(45-21)39(55)50-13-17(12-48-15-44-36(41)32-37(48)43-14-42-32)29-20-9-23(46-30(20)27(52)11-25(29)50)38(54)49-5-4-18-19-8-24(40(56)59-3)47-31(19)35(58-2)34(53)33(18)49/h6-11,14-15,17,45-47,51-53H,4-5,12-13,41H2,1-3H3/t17-/m1/s1 | | 定義日: | 2017-02-20 | | 最終更新日: | 2017-07-14 | | 公開日: | 2017-07-19 | | 識別子（ID）: | S-methyl 6-[(8R)-8-[(6-amino-3H-purin-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbothioate |
|
 | | PJL | | 表記: | (3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid | | 組成式: | C6 H7 N O4 | | SMILES: | OC=CC(=O)N=CCC(O)=O | | InChi: | InChI=1S/C6H7NO4/c8-4-2-5(9)7-3-1-6(10)11/h2-4,8H,1H2,(H,10,11)/b4-2+,7-3+ | | 定義日: | 2017-05-30 | | 最終更新日: | 2017-07-14 | | 公開日: | 2017-07-19 | | 識別子（ID）: | (3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid |
|
 | | 9EY | | 表記: | methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | | 組成式: | C27 H26 Cl N9 O4 | | SMILES: | [C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)=O)c4cc(Cl)ccc4n5nnnc5 | | InChi: | InChI=1S/C27H26ClN9O4/c1-41-27(40)31-18-8-9-19-21(13-18)33-24(38)5-3-2-4-20(26-29-14-22(19)34-26)32-25(39)11-6-16-12-17(28)7-10-23(16)37-15-30-35-36-37/h6-15,20H,2-5H2,1H3,(H,29,34)(H,31,40)(H,32,39)(H,33,38)/b11-6+/t20-/m0/s1 | | 定義日: | 2017-05-04 | | 最終更新日: | 2017-07-07 | | 公開日: | 2017-07-12 | | 識別子（ID）: | methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate |
|
 | | 9F1 | | 表記: | methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | 組成式: | C27 H26 Cl F2 N5 O4 | | SMILES: | n2c3c1ccc(NC(OC)=O)cc1NC(CC(C)C=CCC(c2nc3Cl)NC(c4c(F)cc(cc4F)C)=O)=O | | InChi: | InChI=1S/C27H26ClF2N5O4/c1-13-5-4-6-19(33-26(37)22-17(29)9-14(2)10-18(22)30)25-34-23(24(28)35-25)16-8-7-15(31-27(38)39-3)12-20(16)32-21(36)11-13/h4-5,7-10,12-13,19H,6,11H2,1-3H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/b5-4+/t13-,19-/m0/s1 | | 定義日: | 2017-05-04 | | 最終更新日: | 2017-07-07 | | 公開日: | 2017-07-12 | | 識別子（ID）: | methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
|
 | | 9F7 | | 表記: | methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | | 組成式: | C29 H30 Cl N9 O4 | | SMILES: | c1c(cc2c(c1)c5cnc(C(CCCC(C(N2)=O)CC)NC(=O)[C@H]=[C@H]c3cc(ccc3n4nnnc4)Cl)n5)NC(OC)=O | | InChi: | InChI=1S/C29H30ClN9O4/c1-3-17-5-4-6-22(34-26(40)12-7-18-13-19(30)8-11-25(18)39-16-32-37-38-39)27-31-15-24(35-27)21-10-9-20(33-29(42)43-2)14-23(21)36-28(17)41/h7-17,22H,3-6H2,1-2H3,(H,31,35)(H,33,42)(H,34,40)(H,36,41)/b12-7+/t17-,22+/m1/s1 | | 定義日: | 2017-05-04 | | 最終更新日: | 2017-07-07 | | 公開日: | 2017-07-12 | | 識別子（ID）: | methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate |
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 | | 9FA | | 表記: | methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | 組成式: | C29 H28 Cl N9 O4 | | SMILES: | [C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(C)C=CC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5 | | InChi: | InChI=1S/C29H28ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h3-4,6-11,13-17,22H,5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b4-3+,11-6+/t17-,22-/m0/s1 | | 定義日: | 2017-05-04 | | 最終更新日: | 2017-07-07 | | 公開日: | 2017-07-12 | | 識別子（ID）: | methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
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 | | 9FD | | 表記: | methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | 組成式: | C29 H30 Cl N9 O4 | | SMILES: | [C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(CCC2)C)=O)cn3)c4cc(Cl)ccc4n5nnnc5 | | InChi: | InChI=1S/C29H30ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h6-11,13-17,22H,3-5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b11-6+/t17-,22-/m0/s1 | | 定義日: | 2017-05-04 | | 最終更新日: | 2017-07-07 | | 公開日: | 2017-07-12 | | 識別子（ID）: | methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
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 | | 9N5 | | 表記: | (2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide | | 組成式: | C19 H21 N3 O4 | | SMILES: | CON=CC(C)(C)NC(=O)[CH](OC)Oc1ccc2ncc(cc2c1)C#C | | InChi: | InChI=1S/C19H21N3O4/c1-6-13-9-14-10-15(7-8-16(14)20-11-13)26-18(24-4)17(23)22-19(2,3)12-21-25-5/h1,7-12,18H,2-5H3,(H,22,23)/b21-12+/t18-/m1/s1 | | 定義日: | 2017-06-08 | | 最終更新日: | 2017-06-30 | | 公開日: | 2017-07-05 | | 識別子（ID）: | (2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide |
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 | | 9NM | | 表記: | (2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide | | 組成式: | C22 H29 F N2 O2 | | SMILES: | C1CCCCC1N(C(=O)NC2CCCCC2)C(=O)C=Cc3ccc(F)cc3 | | InChi: | InChI=1S/C22H29FN2O2/c23-18-14-11-17(12-15-18)13-16-21(26)25(20-9-5-2-6-10-20)22(27)24-19-7-3-1-4-8-19/h11-16,19-20H,1-10H2,(H,24,27)/b16-13+ | | 定義日: | 2017-05-19 | | 最終更新日: | 2017-06-30 | | 公開日: | 2017-07-05 | | 識別子（ID）: | (2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide |
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 | | M2D | | 表記: | Madumycin II | | 組成式: | C26 H37 N3 O7 | | SMILES: | CC(C)[CH]1OC(=O)[CH](C)NC(=O)c2coc(C[CH](O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n2 | | InChi: | InChI=1S/C26H37N3O7/c1-15(2)24-17(4)8-9-22(32)27-10-6-7-16(3)11-19(30)12-20(31)13-23-29-21(14-35-23)25(33)28-18(5)26(34)36-24/h6-9,11,14-15,17-20,24,30-31H,10,12-13H2,1-5H3,(H,27,32)(H,28,33)/b7-6-,9-8+,16-11+/t17-,18-,19-,20+,24-/m1/s1 | | 定義日: | 2017-06-20 | | 最終更新日: | 2017-06-23 | | 公開日: | 2017-06-28 | | 識別子（ID）: | (4~{R},7~{R},8~{R},9~{E},14~{Z},16~{E},18~{S},20~{S})-4,8,16-trimethyl-18,20-bis(oxidanyl)-7-propan-2-yl-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11-trione |
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 | | 7DC | | 表記: | 4-[(~{E})-[4-[[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]-~{N}-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]benzamide | | 組成式: | C34 H49 N11 O7 | | SMILES: | CC(C)[CH](NC(=O)c1ccc(cc1)N=Nc2ccc(CNC(=O)[CH](C)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](C)NC(=O)[CH](N)CO)cc2)C=O | | InChi: | InChI=1S/C34H49N11O7/c1-19(2)28(18-47)43-31(50)23-9-13-25(14-10-23)45-44-24-11-7-22(8-12-24)16-39-29(48)20(3)41-33(52)27(6-5-15-38-34(36)37)42-30(49)21(4)40-32(51)26(35)17-46/h7-14,18-21,26-28,46H,5-6,15-17,35H2,1-4H3,(H,39,48)(H,40,51)(H,41,52)(H,42,49)(H,43,50)(H4,36,37,38)/b45-44+/t20-,21-,26-,27-,28+/m0/s1 | | 定義日: | 2016-10-12 | | 最終更新日: | 2017-06-23 | | 公開日: | 2017-06-28 | | 識別子（ID）: | 4-[(~{E})-[4-[[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]-~{N}-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]benzamide |
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