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E5S
E5S
表記:(3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol
組成式:C26 H31 N3 O3
SMILES:OC5(C#Cc1ccc(nc1Cc2ccccc2)N3CC(O)C(OC)C3)C4CCN(CC4)C5
InChi:InChI=1S/C26H31N3O3/c1-32-24-17-29(16-23(24)30)25-8-7-20(22(27-25)15-19-5-3-2-4-6-19)9-12-26(31)18-28-13-10-21(26)11-14-28/h2-8,21,23-24,30-31H,10-11,13-18H2,1H3/t23-,24+,26-/m1/s1
定義日:2013-06-13
最終更新日:2014-06-13
公開日:2014-06-18
識別子（ID）:(3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol
8PH
8PH
表記:hydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate
組成式:C15 H30 N2 O7 P2
SMILES:[O-]P(=O)(O)C(O)(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCC
InChi:InChI=1S/C15H30N2O7P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(18,25(19,20)21)26(22,23)24/h11-12,14,18H,2-10,13H2,1H3,(H3-,19,20,21,22,23,24)
定義日:2013-06-12
最終更新日:2014-06-13
公開日:2014-06-18
識別子（ID）:hydrogen [(1R)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate
2E4
2E4
表記:pyridin-3-ylmethyl trihydrogen diphosphate
組成式:C6 H9 N O7 P2
SMILES:O=P(O)(O)OP(=O)(OCc1cccnc1)O
InChi:InChI=1S/C6H9NO7P2/c8-15(9,10)14-16(11,12)13-5-6-2-1-3-7-4-6/h1-4H,5H2,(H,11,12)(H2,8,9,10)
定義日:2013-09-26
最終更新日:2014-06-13
公開日:2014-06-18
識別子（ID）:pyridin-3-ylmethyl trihydrogen diphosphate
2E7
2E7
表記:(6-chloropyridin-3-yl)methyl trihydrogen diphosphate
組成式:C6 H8 Cl N O7 P2
SMILES:Clc1ncc(cc1)COP(=O)(O)OP(=O)(O)O
InChi:InChI=1S/C6H8ClNO7P2/c7-6-2-1-5(3-8-6)4-14-17(12,13)15-16(9,10)11/h1-3H,4H2,(H,12,13)(H2,9,10,11)
定義日:2013-09-27
最終更新日:2014-06-13
公開日:2014-06-18
識別子（ID）:(6-chloropyridin-3-yl)methyl trihydrogen diphosphate
2QF
2QF
表記:N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide
組成式:C22 H16 F2 N2 O3 S
SMILES:Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4cc3cccn3cc4
InChi:InChI=1S/C22H16F2N2O3S/c23-17-11-18(24)13-21(12-17)30(28,29)20-5-3-15(4-6-20)14-25-22(27)16-7-9-26-8-1-2-19(26)10-16/h1-13H,14H2,(H,25,27)
定義日:2014-01-13
最終更新日:2014-06-13
公開日:2014-06-18
識別子（ID）:N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide
2QG
2QG
表記:2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
組成式:C19 H22 Cl N5 O
SMILES:Clc2ccc(OCCCCCC/N=C(NC#N)Nc1ccncc1)cc2
InChi:InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
定義日:2014-01-08
最終更新日:2014-06-13
公開日:2014-06-18
識別子（ID）:2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
2RM
2RM
表記:N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-6-carboxamide
組成式:C22 H16 F2 N2 O3 S
SMILES:Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4ccc3cccn3c4
InChi:InChI=1S/C22H16F2N2O3S/c23-17-10-18(24)12-21(11-17)30(28,29)20-7-3-15(4-8-20)13-25-22(27)16-5-6-19-2-1-9-26(19)14-16/h1-12,14H,13H2,(H,25,27)
定義日:2014-01-13
最終更新日:2014-06-13
公開日:2014-06-18
識別子（ID）:N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-6-carboxamide
J21
J21
表記:N-{[(1S)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid
組成式:C23 H31 Br N4 O10
SMILES:O=C(c1c(OCCNC(=O)C)cc(Br)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O
InChi:InChI=1S/C23H31BrN4O10/c1-13(29)25-10-11-38-18-12-14(24)5-6-15(18)20(32)26-9-3-2-4-16(21(33)34)27-23(37)28-17(22(35)36)7-8-19(30)31/h5-6,12,16-17H,2-4,7-11H2,1H3,(H,25,29)(H,26,32)(H,30,31)(H,33,34)(H,35,36)(H2,27,28,37)/t16-,17-/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)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid
J31
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
J34
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
J37
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
J42
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
J96
J96
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]acetyl}amino)pentyl]carbamoyl}-L-glutamic acid
組成式:C59 H99 N7 O24 S
SMILES:O=C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)Cc3ccccc3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O)O
InChi:InChI=1S/C59H99N7O24S/c67-51(11-4-3-10-50-55-48(44-91-50)65-59(77)66-55)61-16-19-79-22-24-81-26-28-83-30-32-85-34-36-87-38-40-89-42-41-88-39-37-86-35-33-84-31-29-82-27-25-80-23-21-78-18-14-52(68)62-17-20-90-49-9-2-1-7-45(49)43-53(69)60-15-6-5-8-46(56(72)73)63-58(76)64-47(57(74)75)12-13-54(70)71/h1-2,7,9,46-48,50,55H,3-6,8,10-44H2,(H,60,69)(H,61,67)(H,62,68)(H,70,71)(H,72,73)(H,74,75)(H2,63,64,76)(H2,65,66,77)/t46-,47-,48-,50-,55-/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)phenyl]acetyl}amino)pentyl]carbamoyl}-L-glutamic acid
YA1
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
YA2
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
QH3
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
2SQ
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
2X1
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
31Z
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
32B
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
32C
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
32E
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
32K
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
1EN
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
1EO
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

223532

件を2024-08-07に公開中

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