| 8Y1 | 表記: | 6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one | 組成式: | C20 H19 N3 O S | SMILES: | NCC(c1ccccc1)N3CCc2c(csc2C3=O)c4cnccc4 | InChi: | InChI=1S/C20H19N3OS/c21-11-18(14-5-2-1-3-6-14)23-10-8-16-17(13-25-19(16)20(23)24)15-7-4-9-22-12-15/h1-7,9,12-13,18H,8,10-11,21H2/t18-/m0/s1 | 定義日: | 2017-03-18 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 | 識別子(ID): | 6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one |
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| 8ZO | 表記: | prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate | 組成式: | C12 H12 O4 S | SMILES: | C=CCOC(=O)[CH]1C[S](=O)(=O)c2ccccc12 | InChi: | InChI=1S/C12H12O4S/c1-2-7-16-12(13)10-8-17(14,15)11-6-4-3-5-9(10)11/h2-6,10H,1,7-8H2/t10-/m1/s1 | 定義日: | 2017-11-13 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 | 識別子(ID): | prop-2-enyl (3~{R})-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate |
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| 91A | 表記: | 6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one | 組成式: | C18 H23 N3 O S | SMILES: | C(C(N2CCc3c(c1cccnc1)csc3C2=O)CN)C(C)C | InChi: | InChI=1S/C18H23N3OS/c1-12(2)8-14(9-19)21-7-5-15-16(11-23-17(15)18(21)22)13-4-3-6-20-10-13/h3-4,6,10-12,14H,5,7-9,19H2,1-2H3/t14-/m1/s1 | 定義日: | 2017-03-27 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 | 識別子(ID): | 6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one |
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| PZ8 | 表記: | 1-(3-chlorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid | 組成式: | C13 H12 Cl N O2 | SMILES: | Cc1cc(C(O)=O)c(C)n1c2cccc(Cl)c2 | InChi: | InChI=1S/C13H12ClNO2/c1-8-6-12(13(16)17)9(2)15(8)11-5-3-4-10(14)7-11/h3-7H,1-2H3,(H,16,17) | 定義日: | 2020-05-04 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 | 識別子(ID): | 1-(3-chlorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid |
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| QAD | 表記: | 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid | 組成式: | C14 H14 O5 S | SMILES: | O=C(CCC(=O)c2sc1cc(OC)c(cc1c2)OC)O | InChi: | InChI=1S/C14H14O5S/c1-18-10-5-8-6-13(9(15)3-4-14(16)17)20-12(8)7-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,16,17) | 定義日: | 2019-10-09 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 | 識別子(ID): | 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid |
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| QAV | 表記: | 4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid) | 組成式: | C29 H28 O8 S2 | SMILES: | OC(CCC(=O)c1sc2cc(OC)c(cc2c1)CCCc4cc3cc(sc3cc4OC)C(CCC(O)=O)=O)=O | InChi: | InChI=1S/C29H28O8S2/c1-36-22-14-24-18(12-26(38-24)20(30)6-8-28(32)33)10-16(22)4-3-5-17-11-19-13-27(21(31)7-9-29(34)35)39-25(19)15-23(17)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35) | 定義日: | 2019-10-10 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 | 識別子(ID): | 4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid) |
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| QB1 | 表記: | 4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid | 組成式: | C29 H28 O10 S2 | SMILES: | O=C(O)CCC(=O)c1sc2c(c1)cc(c(c2)OCCCOc4c(OC)cc3sc(C(=O)CCC(O)=O)cc3c4)OC | InChi: | InChI=1S/C29H28O10S2/c1-36-20-10-16-12-26(18(30)4-6-28(32)33)41-25(16)15-23(20)39-9-3-8-38-22-11-17-13-27(19(31)5-7-29(34)35)40-24(17)14-21(22)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35) | 定義日: | 2019-10-10 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 | 識別子(ID): | 4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid |
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| PKP | 表記: | 4'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4,5-dihydro[1,1'-biphenyl]-2(3H)-one | 組成式: | C21 H18 Cl N O3 S | SMILES: | C1C(C)(C)CC(=C(C1=O)c2ccc(cc2)Oc3nc4c(s3)cc(cc4)Cl)O | InChi: | InChI=1S/C21H18ClNO3S/c1-21(2)10-16(24)19(17(25)11-21)12-3-6-14(7-4-12)26-20-23-15-8-5-13(22)9-18(15)27-20/h3-9,24H,10-11H2,1-2H3 | 定義日: | 2019-08-14 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 | 識別子(ID): | 4'-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-6-hydroxy-4,4-dimethyl-4,5-dihydro[1,1'-biphenyl]-2(3H)-one |
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| POJ | 表記: | N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea | 組成式: | C23 H27 F3 N4 O4 S | SMILES: | c2(ccc(NC(Nc1ccc(cc1)C(F)(F)F)=O)cc2)S(N4CCCC4CN3CCOCC3)(=O)=O | InChi: | InChI=1S/C23H27F3N4O4S/c24-23(25,26)17-3-5-18(6-4-17)27-22(31)28-19-7-9-21(10-8-19)35(32,33)30-11-1-2-20(30)16-29-12-14-34-15-13-29/h3-10,20H,1-2,11-16H2,(H2,27,28,31)/t20-/m0/s1 | 定義日: | 2019-08-16 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 | 識別子(ID): | N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea |
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| MUK | 表記: | 4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine | 組成式: | C12 H13 N3 | SMILES: | Cc1cc(C)nc(Nc2ccccc2)n1 | InChi: | InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) | 定義日: | 2019-10-24 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 | 識別子(ID): | 4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine |
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| NVQ | 表記: | ~{N}-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide | 組成式: | C22 H26 Br N5 O4 S | SMILES: | CNCCCNC1=C(N(C)[S](=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc3ccc(Br)cc3 | InChi: | InChI=1S/C22H26BrN5O4S/c1-24-13-6-14-25-20-19(27(2)33(31,32)18-7-4-3-5-8-18)21(29)26-22(30)28(20)15-16-9-11-17(23)12-10-16/h3-5,7-12,24-25H,6,13-15H2,1-2H3,(H,26,29,30) | 定義日: | 2019-12-16 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 | 識別子(ID): | ~{N}-[1-[(4-bromophenyl)methyl]-6-[3-(methylamino)propylamino]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide |
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| P5T | 表記: | Meta-Nidocarborane propyl-sulfonamide | 組成式: | C5 H8 B9 N O2 S | SMILES: | N[S](=O)(=O)CCC[C+]123[B]45[B-]67[C]89[B]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15 | InChi: | InChI=1S/C5H8B9NO2S/c15-18(16,17)3-1-2-5-6-4-7-8(5)12(5)11(5,6)9(4,6)10(4,7)13(7,8,12)14(9,10,11)12/h1-3H2,(H2,15,16,17) | 定義日: | 2020-04-15 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 |
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| P6Q | 表記: | Meta-Carborane propyl-sulfonamide | 組成式: | C5 H8 B10 N O2 S | SMILES: | N[S](=O)(=O)CCC[C]123B4[B-]15[B+]67B8[B+]9%10B6[C+]57%11B%12[B-]9([B-]2%11%12)[B]348%10 | InChi: | InChI=1S/C5H8B10NO2S/c16-19(17,18)3-1-2-4-8-11(4)5-6-10(4,5)14(6)13-7(5)12(5,11)9(13)15(4,8,13)14/h1-3H2,(H2,16,17,18) | 定義日: | 2020-04-16 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 |
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| P7H | 表記: | Meta-Carborane di-propyl-sulfonamide | 組成式: | C8 H16 B10 N2 O4 S2 | SMILES: | N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]47%11[B]%12%13%18[C]%14%16%17%19CCC[S](N)(=O)=O | InChi: | InChI=1S/C8H16B10N2O4S2/c19-25(21,22)5-1-3-7-9-8(4-2-6-26(20,23)24)10(7,9)12(7)14(8,10)16(8)13(8,9)11(7,9)15(7,12)17(11,13,16)18(12,14,15)16/h1-6H2,(H2,19,21,22)(H2,20,23,24) | 定義日: | 2020-04-16 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 |
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| P7Z | 表記: | Ortho-Carborane di-propyl-sulfonamide | 組成式: | C8 H16 B10 N2 O4 S2 | SMILES: | N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18(CCC[S](N)(=O)=O)[B]47%14%16 | InChi: | InChI=1S/C8H16B10N2O4S2/c19-25(21,22)5-1-3-7-8(4-2-6-26(20,23)24)9(7)11(7)12(7)10(7,8)14(8)13(8,9)15(9,11)17(11,12)16(10,12,14)18(13,14,15)17/h1-6H2,(H2,19,21,22)(H2,20,23,24) | 定義日: | 2020-04-16 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 |
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| P82 | 表記: | Para-Carborane di-propyl-sulfonamide | 組成式: | C8 H16 B10 N2 O4 S2 | SMILES: | N[S](=O)(=O)CCC[C]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[B]%11%12%19[B]%13%14%15[C]%16%17%18%19CCC[S](N)(=O)=O | InChi: | InChI=1S/C8H16B10N2O4S2/c19-25(21,22)5-1-3-7-9-10(7)12(7)13(7)11(7,9)15(9)8(4-2-6-26(20,23)24)14(9,10,15)16(8,10,12)18(8,12,13)17(8,11,13)15/h1-6H2,(H2,19,21,22)(H2,20,23,24) | 定義日: | 2020-04-16 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 |
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| P8B | 表記: | Para-Carborane propyl-sulfonamide | 組成式: | C5 H8 B10 N O2 S | SMILES: | N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]%13%14%15[B]%16%17%18[B]8%19([B]169[B]2%16%19[B]3%13%17[B]47%11%14)[C]%10%12%15%18 | InChi: | InChI=1S/C5H8B10NO2S/c16-19(17,18)3-1-2-5-11-6-4-7(6,11)9(4)10(4)8(4,6)12(5,6,11)14(5,8,10)15(5,9,10)13(5,7,9)11/h1-3H2,(H2,16,17,18) | 定義日: | 2020-04-16 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 |
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| P8Y | 表記: | (2S,3S,4S,5R)-2-{[(4-methylpentyl)sulfonyl]methyl}piperidine-3,4,5-triol | 組成式: | C12 H25 N O5 S | SMILES: | C(CS(CC1NCC(C(C1O)O)O)(=O)=O)CC(C)C | InChi: | InChI=1S/C12H25NO5S/c1-8(2)4-3-5-19(17,18)7-9-11(15)12(16)10(14)6-13-9/h8-16H,3-7H2,1-2H3/t9-,10-,11+,12+/m1/s1 | 定義日: | 2019-08-06 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 | 識別子(ID): | (2S,3S,4S,5R)-2-{[(4-methylpentyl)sulfonyl]methyl}piperidine-3,4,5-triol |
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| BV6 | 表記: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)-3,5-bis(oxidanyl)oxan-4-yl]sulfanyl-oxane-3,4,5-triol | 組成式: | C18 H25 N O12 S | SMILES: | OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]1O | InChi: | InChI=1S/C18H25NO12S/c20-5-9-11(22)13(24)14(25)18(31-9)32-16-12(23)10(6-21)30-17(15(16)26)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10+,11-,12+,13+,14-,15+,16+,17-,18+/m1/s1 | 定義日: | 2019-03-10 | 最終更新日: | 2020-08-14 | 公開日: | 2020-08-19 | 識別子(ID): | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)-3,5-bis(oxidanyl)oxan-4-yl]sulfanyl-oxane-3,4,5-triol |
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| X99 | 表記: | 2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione | 組成式: | C20 H21 F2 N3 O4 | SMILES: | FC4(F)CC(C(=O)N1CCCC1)N(C(=O)CCN3C(=O)c2ccccc2C3=O)C4 | InChi: | InChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1 | 定義日: | 2008-10-09 | 最終更新日: | 2020-08-12 | 識別子(ID): | 2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-1H-isoindole-1,3(2H)-dione |
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| ROC | 表記: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1
-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide | 組成式: | C38 H50 N6 O5 | SMILES: | O=C(N)CC(NC(=O)c1nc2c(cc1)cccc2)C(=O)NC(Cc3ccccc3)C(O)CN5C(C(=O)NC(C)(C)C)CC4C(CCCC4)C5 | InChi: | InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 | 別名: | Fortovase | 定義日: | 2000-01-04 | 最終更新日: | 2020-08-12 | 識別子(ID): | N~1~-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N~2~-(quinolin-2-ylcarbonyl)-L-aspartamide |
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| YJM | 表記: | 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose | 組成式: | C6 H13 N O11 S2 | SMILES: | C1(O)C(NS(O)(=O)=O)C(O)C(C(O1)COS(=O)(O)=O)O | InChi: | InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1 | 別名: | 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucose | 定義日: | 2016-08-25 | 最終更新日: | 2020-08-11 | 公開日: | 2018-02-21 | 識別子(ID): | 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose |
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| L1L | 表記: | 2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose | 組成式: | C6 H14 N O8 P | SMILES: | N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(O)=O | InChi: | InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1 | 別名: | [(2R,3R,4R,5S,6R)-3-azanyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] dihydrogen phosphate | 定義日: | 2016-02-09 | 最終更新日: | 2020-08-11 | 公開日: | 2016-08-10 | 識別子(ID): | [(2R,3R,4R,5S,6R)-3-azanyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] dihydrogen phosphate |
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| GPO | 表記: | 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose | 組成式: | C7 H15 O10 P | SMILES: | O=P(O)(O)OC1C(OC(O)C(O)C1O)C(O)CO | InChi: | InChI=1S/C7H15O10P/c8-1-2(9)5-6(17-18(13,14)15)3(10)4(11)7(12)16-5/h2-12H,1H2,(H2,13,14,15)/t2-,3-,4+,5-,6+,7-/m1/s1 | 別名: | 4-O-phosphono-D-glycero-beta-D-manno-heptose | 定義日: | 2008-03-28 | 最終更新日: | 2020-08-11 | 識別子(ID): | 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose |
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| WXM | 表記: | 2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid | 組成式: | C12 H17 B N O6 S | SMILES: | OC(=O)C[CH]1CC[CH](NC(=O)Cc2sccc2)[B-](O)(O)O1 | InChi: | InChI=1S/C12H17BNO6S/c15-11(7-9-2-1-5-21-9)14-10-4-3-8(6-12(16)17)20-13(10,18)19/h1-2,5,8,10,18-19H,3-4,6-7H2,(H,14,15)(H,16,17)/q-1/t8-,10-/m0/s1 | 定義日: | 2019-12-11 | 最終更新日: | 2020-08-07 | 公開日: | 2020-08-12 | 識別子(ID): | 2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid |
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