| J31 | 表記: | N-{[(1S)-1-carboxy-5-{[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)benzoyl]amino}pentyl]carbamoyl}-L-glutamic acid | 組成式: | C58 H97 N7 O24 S | SMILES: | O=C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)c3ccccc3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O)O | InChi: | InChI=1S/C58H97N7O24S/c66-50(11-4-3-10-49-53-47(43-90-49)64-58(76)65-53)59-16-19-78-22-24-80-26-28-82-30-32-84-34-36-86-38-40-88-42-41-87-39-37-85-35-33-83-31-29-81-27-25-79-23-21-77-18-14-51(67)60-17-20-89-48-9-2-1-7-44(48)54(70)61-15-6-5-8-45(55(71)72)62-57(75)63-46(56(73)74)12-13-52(68)69/h1-2,7,9,45-47,49,53H,3-6,8,10-43H2,(H,59,66)(H,60,67)(H,61,70)(H,68,69)(H,71,72)(H,73,74)(H2,62,63,75)(H2,64,65,76)/t45-,46-,47-,49-,53-/m0/s1 | 定義日: | 2013-12-09 | 最終更新日: | 2014-06-13 | 公開日: | 2014-06-18 | 識別子(ID): | N-{[(1S)-1-carboxy-5-{[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)benzoyl]amino}pentyl]carbamoyl}-L-glutamic acid |
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| J34 | 表記: | N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]carbamoyl}amino)pentyl]carbamoyl}-L-glutamic acid | 組成式: | C58 H98 N8 O24 S | SMILES: | O=C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)Nc3ccccc3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O)O | InChi: | InChI=1S/C58H98N8O24S/c67-50(11-4-3-10-49-53-47(43-91-49)65-58(77)66-53)59-16-19-79-22-24-81-26-28-83-30-32-85-34-36-87-38-40-89-42-41-88-39-37-86-35-33-84-31-29-82-27-25-80-23-21-78-18-14-51(68)60-17-20-90-48-9-2-1-7-44(48)62-56(75)61-15-6-5-8-45(54(71)72)63-57(76)64-46(55(73)74)12-13-52(69)70/h1-2,7,9,45-47,49,53H,3-6,8,10-43H2,(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H,73,74)(H2,61,62,75)(H2,63,64,76)(H2,65,66,77)/t45-,46-,47-,49-,53-/m0/s1 | 定義日: | 2013-12-11 | 最終更新日: | 2014-06-13 | 公開日: | 2014-06-18 | 識別子(ID): | N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]carbamoyl}amino)pentyl]carbamoyl}-L-glutamic acid |
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| J37 | 表記: | N-({(1S)-6-(4-bromobenzyl)-1-carboxy-7,47-dioxo-52-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-10,13,16,19,22,25,28,31,34,37,40,43-dodecaoxa-6,46-diazadopentacont-1-yl}carbamoyl)-L-glutamic acid | 組成式: | C57 H95 Br N6 O22 S | SMILES: | O=C1NC2C(SCC2N1)CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N(Cc3ccc(Br)cc3)CCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O | InChi: | InChI=1S/C57H95BrN6O22S/c58-45-11-9-44(10-12-45)42-64(17-5-4-6-46(54(69)70)60-56(73)61-47(55(71)72)13-14-52(67)68)51(66)15-18-75-20-22-77-24-26-79-28-30-81-32-34-83-36-38-85-40-41-86-39-37-84-35-33-82-31-29-80-27-25-78-23-21-76-19-16-59-50(65)8-3-1-2-7-49-53-48(43-87-49)62-57(74)63-53/h9-12,46-49,53H,1-8,13-43H2,(H,59,65)(H,67,68)(H,69,70)(H,71,72)(H2,60,61,73)(H2,62,63,74)/t46-,47-,48-,49-,53-/m0/s1 | 定義日: | 2013-12-10 | 最終更新日: | 2014-06-13 | 公開日: | 2014-06-18 | 識別子(ID): | N-({(1S)-6-(4-bromobenzyl)-1-carboxy-7,47-dioxo-52-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-10,13,16,19,22,25,28,31,34,37,40,43-dodecaoxa-6,46-diazadopentacont-1-yl}carbamoyl)-L-glutamic acid |
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| J42 | 表記: | N-{[(1S)-5-({[4-bromo-2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]carbamoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid | 組成式: | C58 H97 Br N8 O24 S | SMILES: | O=C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)Nc3ccc(Br)cc3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O)O | InChi: | InChI=1S/C58H97BrN8O24S/c59-43-8-9-44(63-56(76)62-13-4-3-5-45(54(72)73)64-57(77)65-46(55(74)75)10-11-52(70)71)48(41-43)91-18-15-61-51(69)12-16-79-19-21-81-23-25-83-27-29-85-31-33-87-35-37-89-39-40-90-38-36-88-34-32-86-30-28-84-26-24-82-22-20-80-17-14-60-50(68)7-2-1-6-49-53-47(42-92-49)66-58(78)67-53/h8-9,41,45-47,49,53H,1-7,10-40,42H2,(H,60,68)(H,61,69)(H,70,71)(H,72,73)(H,74,75)(H2,62,63,76)(H2,64,65,77)(H2,66,67,78)/t45-,46-,47-,49-,53-/m0/s1 | 定義日: | 2013-12-12 | 最終更新日: | 2014-06-13 | 公開日: | 2014-06-18 | 識別子(ID): | N-{[(1S)-5-({[4-bromo-2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]carbamoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid |
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| YA1 | 表記: | (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol | 組成式: | C31 H52 O3 | SMILES: | OC3C(=C)C(O)C/C(=CC=C1/CCCC2(C)C(C(C)C(CCCC)CCC(O)(C)C)CCC12)C3 | InChi: | InChI=1S/C31H52O3/c1-7-8-10-24(16-18-30(4,5)34)21(2)26-14-15-27-25(11-9-17-31(26,27)6)13-12-23-19-28(32)22(3)29(33)20-23/h12-13,21,24,26-29,32-34H,3,7-11,14-20H2,1-2,4-6H3/b25-13+/t21-,24-,26-,27+,28-,29-,31-/m1/s1 | 定義日: | 2014-04-17 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
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| YA2 | 表記: | (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol | 組成式: | C32 H54 O3 | SMILES: | OC3C(=C)C(O)C/C(=CC=C1/CCCC2(C)C(C(C)C(CCCC)CC(O)(CC)CC)CCC12)C3 | InChi: | InChI=1S/C32H54O3/c1-7-10-12-26(21-32(35,8-2)9-3)22(4)27-16-17-28-25(13-11-18-31(27,28)6)15-14-24-19-29(33)23(5)30(34)20-24/h14-15,22,26-30,33-35H,5,7-13,16-21H2,1-4,6H3/b25-15+/t22-,26-,27-,28+,29-,30-,31-/m1/s1 | 定義日: | 2014-05-02 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
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| 2SQ | 表記: | (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid | 組成式: | C26 H28 F N O5 | SMILES: | O=C(O)C(OC(C)(C)C)C=4N(C(=O)c1ccccc1C=4c3cc(F)c2OCCCc2c3C)C | InChi: | InChI=1S/C26H28FNO5/c1-14-15-11-8-12-32-22(15)19(27)13-18(14)20-16-9-6-7-10-17(16)24(29)28(5)21(20)23(25(30)31)33-26(2,3)4/h6-7,9-10,13,23H,8,11-12H2,1-5H3,(H,30,31)/t23-/m0/s1 | 定義日: | 2014-01-24 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid |
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| 2X1 | 表記: | 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide | 組成式: | C15 H17 N5 O | SMILES: | O=C(Nc1cc(ccc1)CN)Nc2ccc(C(=[N@H])N)cc2 | InChi: | InChI=1S/C15H17N5O/c16-9-10-2-1-3-13(8-10)20-15(21)19-12-6-4-11(5-7-12)14(17)18/h1-8H,9,16H2,(H3,17,18)(H2,19,20,21) | 定義日: | 2014-03-28 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide |
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| 31Z | 表記: | 2-(3-chlorophenoxy)-3-fluoro-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid | 組成式: | C24 H23 Cl F N3 O5 | SMILES: | O=C(O)c2ccc(c(F)c2Oc1cccc(Cl)c1)CN4CCCC(N3C=C(C(=O)NC3=O)C)C4 | InChi: | InChI=1S/C24H23ClFN3O5/c1-14-11-29(24(33)27-22(14)30)17-5-3-9-28(13-17)12-15-7-8-19(23(31)32)21(20(15)26)34-18-6-2-4-16(25)10-18/h2,4,6-8,10-11,17H,3,5,9,12-13H2,1H3,(H,31,32)(H,27,30,33)/t17-/m0/s1 | 定義日: | 2014-05-23 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | 2-(3-chlorophenoxy)-3-fluoro-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid |
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| 32B | 表記: | 2-(3-chlorophenoxy)-3-methoxy-4-{(1R)-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]propyl}benzoic acid | 組成式: | C27 H30 Cl N3 O6 | SMILES: | O=C(O)c2ccc(c(OC)c2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C(=O)NC3=O)C)C4)CC | InChi: | InChI=1S/C27H30ClN3O6/c1-4-22(30-12-6-8-18(15-30)31-14-16(2)25(32)29-27(31)35)20-10-11-21(26(33)34)24(23(20)36-3)37-19-9-5-7-17(28)13-19/h5,7,9-11,13-14,18,22H,4,6,8,12,15H2,1-3H3,(H,33,34)(H,29,32,35)/t18-,22+/m0/s1 | 定義日: | 2014-05-23 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | 2-(3-chlorophenoxy)-3-methoxy-4-{(1R)-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]propyl}benzoic acid |
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| 32C | 表記: | 2-(3-chlorophenoxy)-3-fluoro-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid | 組成式: | C28 H31 Cl F N3 O5 | SMILES: | O=C(O)c2ccc(c(F)c2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C(=O)NC3=O)C)C4)CC(C)C | InChi: | InChI=1S/C28H31ClFN3O5/c1-16(2)12-23(32-11-5-7-19(15-32)33-14-17(3)26(34)31-28(33)37)21-9-10-22(27(35)36)25(24(21)30)38-20-8-4-6-18(29)13-20/h4,6,8-10,13-14,16,19,23H,5,7,11-12,15H2,1-3H3,(H,35,36)(H,31,34,37)/t19-,23+/m0/s1 | 定義日: | 2014-05-23 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | 2-(3-chlorophenoxy)-3-fluoro-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid |
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| 32E | 表記: | 2-(3-chlorophenoxy)-3-fluoro-4-{(1S)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid | 組成式: | C28 H31 Cl F N3 O5 | SMILES: | O=C(O)c2ccc(c(F)c2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C(=O)NC3=O)C)C4)CC(C)C | InChi: | InChI=1S/C28H31ClFN3O5/c1-16(2)12-23(32-11-5-7-19(15-32)33-14-17(3)26(34)31-28(33)37)21-9-10-22(27(35)36)25(24(21)30)38-20-8-4-6-18(29)13-20/h4,6,8-10,13-14,16,19,23H,5,7,11-12,15H2,1-3H3,(H,35,36)(H,31,34,37)/t19-,23-/m0/s1 | 定義日: | 2014-05-23 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | 2-(3-chlorophenoxy)-3-fluoro-4-{(1S)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid |
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| 32K | 表記: | 2-(3-chlorophenoxy)-3-methoxy-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid | 組成式: | C25 H26 Cl N3 O6 | SMILES: | O=C(O)c2ccc(c(OC)c2Oc1cccc(Cl)c1)CN4CCCC(N3C=C(C(=O)NC3=O)C)C4 | InChi: | InChI=1S/C25H26ClN3O6/c1-15-12-29(25(33)27-23(15)30)18-6-4-10-28(14-18)13-16-8-9-20(24(31)32)22(21(16)34-2)35-19-7-3-5-17(26)11-19/h3,5,7-9,11-12,18H,4,6,10,13-14H2,1-2H3,(H,31,32)(H,27,30,33)/t18-/m0/s1 | 定義日: | 2014-05-23 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | 2-(3-chlorophenoxy)-3-methoxy-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid |
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| 1XC | 表記: | 6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium | 組成式: | C26 H25 F2 N3 O10 P S | SMILES: | Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4cn3cc[n+](c3cc4)C5OC(C(O)C5O)COP(=O)(O)O | InChi: | InChI=1S/C26H24F2N3O10PS/c27-17-9-18(28)11-20(10-17)43(38,39)19-4-1-15(2-5-19)12-29-25(34)16-3-6-22-30(13-16)7-8-31(22)26-24(33)23(32)21(41-26)14-40-42(35,36)37/h1-11,13,21,23-24,26,32-33H,12,14H2,(H2-,29,34,35,36,37)/p+1/t21-,23-,24-,26-/m1/s1 | 定義日: | 2013-07-24 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | 6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyridin-1-ium |
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| 1XD | 表記: | N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide | 組成式: | C21 H15 F2 N3 O3 S | SMILES: | Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4nccn4cc3 | InChi: | InChI=1S/C21H15F2N3O3S/c22-16-10-17(23)12-19(11-16)30(28,29)18-3-1-14(2-4-18)13-25-21(27)15-5-7-26-8-6-24-20(26)9-15/h1-12H,13H2,(H,25,27) | 定義日: | 2013-07-24 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-7-carboxamide |
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| QH3 | 表記: | 3,4-dichlorobenzyl carbamimidothioate | 組成式: | C8 H8 Cl2 N2 S | SMILES: | Clc1ccc(cc1Cl)CSC(=[N@H])N | InChi: | InChI=1S/C8H8Cl2N2S/c9-6-2-1-5(3-7(6)10)4-13-8(11)12/h1-3H,4H2,(H3,11,12) | 定義日: | 2014-04-19 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | 3,4-dichlorobenzyl carbamimidothioate |
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| C91 | 表記: | N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol-1-yl]acetamide | 組成式: | C24 H18 N4 O | SMILES: | O=C(Nc2cc1ccccc1cc2)Cn4c5ccccc5nc4c3ncccc3 | InChi: | InChI=1S/C24H18N4O/c29-23(26-19-13-12-17-7-1-2-8-18(17)15-19)16-28-22-11-4-3-9-20(22)27-24(28)21-10-5-6-14-25-21/h1-15H,16H2,(H,26,29) | 定義日: | 2013-10-03 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol-1-yl]acetamide |
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| 2E5 | 表記: | pyridin-4-ylmethyl trihydrogen diphosphate | 組成式: | C6 H9 N O7 P2 | SMILES: | O=P(O)(O)OP(=O)(OCc1ccncc1)O | InChi: | InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-1-3-7-4-2-6/h1-4H,5H2,(H,11,12)(H2,8,9,10) | 定義日: | 2013-09-26 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | pyridin-4-ylmethyl trihydrogen diphosphate |
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| 2E6 | 表記: | pyridin-2-ylmethyl trihydrogen diphosphate | 組成式: | C6 H9 N O7 P2 | SMILES: | O=P(O)(O)OP(=O)(OCc1ncccc1)O | InChi: | InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-3-1-2-4-7-6/h1-4H,5H2,(H,11,12)(H2,8,9,10) | 定義日: | 2013-09-26 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | pyridin-2-ylmethyl trihydrogen diphosphate |
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| 2EO | 表記: | 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide | 組成式: | C23 H21 N3 O3 | SMILES: | O=C2c1ccccc1C(=NN2C)CC(=O)Nc5ccc3c(oc4c3CCCC4)c5 | InChi: | InChI=1S/C23H21N3O3/c1-26-23(28)18-8-3-2-6-15(18)19(25-26)13-22(27)24-14-10-11-17-16-7-4-5-9-20(16)29-21(17)12-14/h2-3,6,8,10-12H,4-5,7,9,13H2,1H3,(H,24,27) | 定義日: | 2013-09-30 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide |
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| 2OZ | 表記: | (2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide | 組成式: | C13 H17 F N2 O4 S | SMILES: | S=C(Nc1ccc(F)cc1)N2C(C(O)C(O)C(O)C2)CO | InChi: | InChI=1S/C13H17FN2O4S/c14-7-1-3-8(4-2-7)15-13(21)16-5-10(18)12(20)11(19)9(16)6-17/h1-4,9-12,17-20H,5-6H2,(H,15,21)/t9-,10+,11+,12-/m1/s1 | 定義日: | 2013-12-20 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | (2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide |
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| 1EN | 表記: | 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine | 組成式: | C21 H15 Cl F N3 O | SMILES: | Clc1ccc(cc1)C5(c4nnc3c(Oc2ccccc2F)cccn34)CC5 | InChi: | InChI=1S/C21H15ClFN3O/c22-15-9-7-14(8-10-15)21(11-12-21)20-25-24-19-18(6-3-13-26(19)20)27-17-5-2-1-4-16(17)23/h1-10,13H,11-12H2 | 定義日: | 2013-01-07 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine |
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| 1EO | 表記: | (1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol | 組成式: | C19 H18 F N3 O2 | SMILES: | Fc5ccccc5Oc4cccn1c4nnc1C23CCC(O)(CC2)C3 | InChi: | InChI=1S/C19H18FN3O2/c20-13-4-1-2-5-14(13)25-15-6-3-11-23-16(15)21-22-17(23)18-7-9-19(24,12-18)10-8-18/h1-6,11,24H,7-10,12H2/t18-,19+ | 定義日: | 2013-01-07 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | (1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol |
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| 1EQ | 表記: | 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine | 組成式: | C18 H16 Cl N3 | SMILES: | Clc1ccc(cc1)C5(c3nnc2c(cccn23)C4CC4)CC5 | InChi: | InChI=1S/C18H16ClN3/c19-14-7-5-13(6-8-14)18(9-10-18)17-21-20-16-15(12-3-4-12)2-1-11-22(16)17/h1-2,5-8,11-12H,3-4,9-10H2 | 定義日: | 2013-01-07 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine |
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| HY4 | 表記: | (2R)-2,3-dibutoxypropyl hydrogen (S)-propylphosphonate | 組成式: | C14 H31 O5 P | SMILES: | O=P(OCC(OCCCC)COCCCC)(O)CCC | InChi: | InChI=1S/C14H31O5P/c1-4-7-9-17-12-14(18-10-8-5-2)13-19-20(15,16)11-6-3/h14H,4-13H2,1-3H3,(H,15,16)/t14-/m1/s1 | 定義日: | 2014-04-16 | 最終更新日: | 2014-06-06 | 公開日: | 2014-06-11 | 識別子(ID): | (2R)-2,3-dibutoxypropyl hydrogen (S)-propylphosphonate |
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