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X4O
X4O
表記:N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(4-fluorophenyl)glycinamide
組成式:C16 H15 Br F N3 O3
SMILES:Brc1ccc(cc1)C(NC(=O)CNc1ccc(F)cc1)C(=O)NO
InChi:InChI=1S/C16H15BrFN3O3/c17-11-3-1-10(2-4-11)15(16(23)21-24)20-14(22)9-19-13-7-5-12(18)6-8-13/h1-8,15,19,24H,9H2,(H,20,22)(H,21,23)/t15-/m1/s1
定義日:2022-10-27
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(4-fluorophenyl)glycinamide
X4T
X4T
表記:N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-phenylglycinamide
組成式:C16 H16 Br N3 O3
SMILES:Brc1ccc(cc1)C(NC(=O)CNc1ccccc1)C(=O)NO
InChi:InChI=1S/C16H16BrN3O3/c17-12-8-6-11(7-9-12)15(16(22)20-23)19-14(21)10-18-13-4-2-1-3-5-13/h1-9,15,18,23H,10H2,(H,19,21)(H,20,22)/t15-/m1/s1
定義日:2022-10-27
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-phenylglycinamide
X68
X68
表記:N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(3-fluorophenyl)glycinamide
組成式:C16 H15 Br F N3 O3
SMILES:Brc1ccc(cc1)C(NC(=O)CNc1cccc(F)c1)C(=O)NO
InChi:InChI=1S/C16H15BrFN3O3/c17-11-6-4-10(5-7-11)15(16(23)21-24)20-14(22)9-19-13-3-1-2-12(18)8-13/h1-8,15,19,24H,9H2,(H,20,22)(H,21,23)/t15-/m1/s1
定義日:2022-10-31
最終更新日:2023-01-13
公開日:2023-01-18
識別子（ID）:N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(3-fluorophenyl)glycinamide
LAO
LAO
表記:2-O-phosphono-alpha-L-arabinopyranose
組成式:C5 H11 O8 P
SMILES:O=P(OC1C(O)C(O)COC1O)(O)O
InChi:InChI=1S/C5H11O8P/c6-2-1-12-5(8)4(3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m0/s1
別名:2-O-phosphono-alpha-L-arabinose
定義日:2014-02-27
最終更新日:2023-01-10
公開日:2015-08-19
識別子（ID）:2-O-phosphono-alpha-L-arabinopyranose
XKR
XKR
表記:N-{(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide
組成式:C18 H17 Cl F2 N4 O3 S
SMILES:O=C(NC(CN)c1nc(CO)c(CO)s1)c1ccc([NH]1)c1cc(F)c(Cl)c(F)c1
InChi:InChI=1S/C18H17ClF2N4O3S/c19-16-9(20)3-8(4-10(16)21)11-1-2-12(23-11)17(28)24-13(5-22)18-25-14(6-26)15(7-27)29-18/h1-4,13,23,26-27H,5-7,22H2,(H,24,28)/t13-/m0/s1
別名:NBD-14208
定義日:2022-11-28
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-{(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide
XKW
XKW
表記:(5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide
組成式:C17 H16 F3 N5 O2 S
SMILES:O=C(NC(CN)c1ncc(CO)s1)c1ccc([NH]1)c1ccc(cn1)C(F)(F)F
InChi:InChI=1S/C17H16F3N5O2S/c18-17(19,20)9-1-2-11(22-6-9)12-3-4-13(24-12)15(27)25-14(5-21)16-23-7-10(8-26)28-16/h1-4,6-7,14,24,26H,5,8,21H2,(H,25,27)/t14-/m0/s1
定義日:2022-11-28
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide
XPZ
XPZ
表記:(2~{S})-2-(hexadecanoylamino)-3-phenyl-propanoic acid
組成式:C25 H41 N O3
SMILES:CCCCCCCCCCCCCCCC(=O)N[CH](Cc1ccccc1)C(O)=O
InChi:InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29)/t23-/m0/s1
定義日:2022-01-06
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(2~{S})-2-(hexadecanoylamino)-3-phenyl-propanoic acid
LAW
LAW
表記:~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-ethanesulfonamide
組成式:C25 H32 N12 O9 S
SMILES:NCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:InChI=1S/C25H32N12O9S/c26-3-5-47(42,43)34-6-11-16(38)19(41)25(45-11)37-13(35-15-21(28)30-9-32-23(15)37)2-1-4-44-7-12-17(39)18(40)24(46-12)36-10-33-14-20(27)29-8-31-22(14)36/h8-12,16-19,24-25,34,38-41H,3-7,26H2,(H2,27,29,31)(H2,28,30,32)/t11-,12-,16-,17-,18-,19-,24-,25-/m1/s1
定義日:2022-06-29
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-ethanesulfonamide
IZU
IZU
表記:[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl-[(3~{S},6~{E},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphinic acid
組成式:C32 H57 O8 P
SMILES:C[CH](CCO[P](O)(=O)C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C32H57O8P/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-10-18-27(6)19-20-39-41(37,38)22-29-31(35)32(36)30(34)28(21-33)40-29/h11,13,15,17,27-36H,7-10,12,14,16,18-22H2,1-6H3,(H,37,38)/b24-13+,25-15-,26-17+/t27-,28+,29-,30+,31+,32-/m0/s1
定義日:2022-04-22
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl-[(3~{S},6~{E},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphinic acid
IZY
IZY
表記:[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate
組成式:C31 H55 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)C
InChi:InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15+,25-17-/t26-,27+,28+,29-,30-,31-/m0/s1
定義日:2022-04-22
最終更新日:2023-01-06
公開日:2023-01-11
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~{S},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate
I2D
I2D
表記:N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide
組成式:C23 H19 Cl N4 O
SMILES:Clc1cccc(c1)CN(c1ccc(cc1)c1c[NH]nc1)C(=O)Cc1cccnc1
InChi:InChI=1S/C23H19ClN4O/c24-21-5-1-3-18(11-21)16-28(23(29)12-17-4-2-10-25-13-17)22-8-6-19(7-9-22)20-14-26-27-15-20/h1-11,13-15H,12,16H2,(H,26,27)
定義日:2022-01-07
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide
I2N
I2N
表記:N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide
組成式:C27 H20 Cl F N4 O
SMILES:Fc1cc(cc(Cl)c1)CN(c1ccc(cc1)c1c[NH]cn1)C(=O)Cc1cncc2ccccc21
InChi:InChI=1S/C27H20ClFN4O/c28-22-9-18(10-23(29)12-22)16-33(24-7-5-19(6-8-24)26-15-31-17-32-26)27(34)11-21-14-30-13-20-3-1-2-4-25(20)21/h1-10,12-15,17H,11,16H2,(H,31,32)
定義日:2022-01-07
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide
KGI
KGI
表記:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
組成式:C27 H33 N13 O9
SMILES:NCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
InChi:InChI=1S/C27H33N13O9/c28-4-14(41)31-5-11-18(44)21(47)27(48-11)40-13(37-17-23(30)33-9-35-25(17)40)2-1-3-38(7-15(42)43)6-12-19(45)20(46)26(49-12)39-10-36-16-22(29)32-8-34-24(16)39/h8-12,18-21,26-27,44-47H,3-7,28H2,(H,31,41)(H,42,43)(H2,29,32,34)(H2,30,33,35)/t11-,12-,18-,19-,20-,21-,26-,27-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
KGX
KGX
表記:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
組成式:C28 H36 N14 O9
SMILES:NCCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
InChi:InChI=1S/C28H36N14O9/c29-3-4-32-28(49)33-6-12-18(45)21(48)27(50-12)42-14(39-17-23(31)35-10-37-25(17)42)2-1-5-40(8-15(43)44)7-13-19(46)20(47)26(51-13)41-11-38-16-22(30)34-9-36-24(16)41/h9-13,18-21,26-27,45-48H,3-8,29H2,(H,43,44)(H2,30,34,36)(H2,31,35,37)(H2,32,33,49)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
KH9
KH9
表記:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
組成式:C29 H38 N14 O9
SMILES:NCCCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
InChi:InChI=1S/C29H38N14O9/c30-4-2-5-33-29(50)34-7-13-19(46)22(49)28(51-13)43-15(40-18-24(32)36-11-38-26(18)43)3-1-6-41(9-16(44)45)8-14-20(47)21(48)27(52-14)42-12-39-17-23(31)35-10-37-25(17)42/h10-14,19-22,27-28,46-49H,2,4-9,30H2,(H,44,45)(H2,31,35,37)(H2,32,36,38)(H2,33,34,50)/t13-,14-,19-,20-,21-,22-,27-,28-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
KHL
KHL
表記:(1~{R},24~{R},25~{S},26~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-25,26-bis(oxidanyl)-27-oxa-2,4,6,9,14,17,20,22-octazatetracyclo[22.2.1.0^{2,10}.0^{3,8}]heptacosa-3(8),4,6,9-tetraen-11-yne-16,21-dione
組成式:C28 H34 N14 O8
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CNC(=O)NCCNC(=O)C4)[CH](O)[CH]7O)[CH](O)[CH]3O
InChi:InChI=1S/C28H34N14O8/c29-22-16-24(36-9-34-22)41(11-38-16)26-20(46)19(45)13(50-26)7-40-5-1-2-14-39-17-23(30)35-10-37-25(17)42(14)27-21(47)18(44)12(49-27)6-33-28(48)32-4-3-31-15(43)8-40/h9-13,18-21,26-27,44-47H,3-8H2,(H,31,43)(H2,29,34,36)(H2,30,35,37)(H2,32,33,48)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(1~{R},24~{R},25~{S},26~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-25,26-bis(oxidanyl)-27-oxa-2,4,6,9,14,17,20,22-octazatetracyclo[22.2.1.0^{2,10}.0^{3,8}]heptacosa-3(8),4,6,9-tetraen-11-yne-16,21-dione
KHX
KHX
表記:(1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-18,20-dione
組成式:C28 H33 N13 O8
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CCNC(=O)CC(=O)NC[CH]5O[CH]([CH](O)[CH]5O)n6c(nc7c(N)ncnc67)C#CC4)[CH](O)[CH]3O
InChi:InChI=1S/C28H33N13O8/c29-23-17-25(35-9-33-23)40(11-37-17)27-21(46)20(45)13(49-27)8-39-4-1-2-14-38-18-24(30)34-10-36-26(18)41(14)28-22(47)19(44)12(48-28)7-32-16(43)6-15(42)31-3-5-39/h9-13,19-22,27-28,44-47H,3-8H2,(H,31,42)(H,32,43)(H2,29,33,35)(H2,30,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-18,20-dione
KIC
KIC
表記:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
組成式:C28 H35 N13 O9
SMILES:NCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
InChi:InChI=1S/C28H35N13O9/c29-4-3-15(42)32-6-12-19(45)22(48)28(49-12)41-14(38-18-24(31)34-10-36-26(18)41)2-1-5-39(8-16(43)44)7-13-20(46)21(47)27(50-13)40-11-37-17-23(30)33-9-35-25(17)40/h9-13,19-22,27-28,45-48H,3-8,29H2,(H,32,42)(H,43,44)(H2,30,33,35)(H2,31,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
KIG
KIG
表記:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylsulfonylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
組成式:C27 H35 N13 O10 S
SMILES:NCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
InChi:InChI=1S/C27H35N13O10S/c28-3-5-51(47,48)36-6-12-18(43)21(46)27(49-12)40-14(37-17-23(30)32-10-34-25(17)40)2-1-4-38(8-15(41)42)7-13-19(44)20(45)26(50-13)39-11-35-16-22(29)31-9-33-24(16)39/h9-13,18-21,26-27,36,43-46H,3-8,28H2,(H,41,42)(H2,29,31,33)(H2,30,32,34)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylsulfonylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
KIO
KIO
表記:(1~{R},22~{R},23~{S},24~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-23,24-bis(oxidanyl)-25-oxa-2,4,6,9,14,17,20-heptazatetracyclo[20.2.1.0^{2,10}.0^{3,8}]pentacosa-3(8),4,6,9-tetraen-11-yne-16,19-dione
組成式:C27 H31 N13 O8
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CNC(=O)CNC(=O)C4)[CH](O)[CH]7O)[CH](O)[CH]3O
InChi:InChI=1S/C27H31N13O8/c28-22-16-24(34-8-32-22)39(10-36-16)26-20(45)19(44)12(48-26)6-38-3-1-2-13-37-17-23(29)33-9-35-25(17)40(13)27-21(46)18(43)11(47-27)4-30-14(41)5-31-15(42)7-38/h8-12,18-21,26-27,43-46H,3-7H2,(H,30,41)(H,31,42)(H2,28,32,34)(H2,29,33,35)/t11-,12-,18-,19-,20-,21-,26-,27-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(1~{R},22~{R},23~{S},24~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-23,24-bis(oxidanyl)-25-oxa-2,4,6,9,14,17,20-heptazatetracyclo[20.2.1.0^{2,10}.0^{3,8}]pentacosa-3(8),4,6,9-tetraen-11-yne-16,19-dione
KIT
KIT
表記:(1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-16,20-dione
組成式:C28 H33 N13 O8
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CNC(=O)CCNC(=O)C4)[CH](O)[CH]7O)[CH](O)[CH]3O
InChi:InChI=1S/C28H33N13O8/c29-23-17-25(35-9-33-23)40(11-37-17)27-21(46)20(45)13(49-27)7-39-5-1-2-14-38-18-24(30)34-10-36-26(18)41(14)28-22(47)19(44)12(48-28)6-32-15(42)3-4-31-16(43)8-39/h9-13,19-22,27-28,44-47H,3-8H2,(H,31,43)(H,32,42)(H2,29,33,35)(H2,30,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1
定義日:2022-05-25
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-16,20-dione
KQO
KQO
表記:(2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide
組成式:C25 H28 F N5 O3
SMILES:COc1ccc(cc1)C2(CCCCC2)C(=O)N3C[CH](F)C[CH]3C(=O)Nc4ccc5[nH]ncc5n4
InChi:InChI=1S/C25H28FN5O3/c1-34-18-7-5-16(6-8-18)25(11-3-2-4-12-25)24(33)31-15-17(26)13-21(31)23(32)29-22-10-9-19-20(28-22)14-27-30-19/h5-10,14,17,21H,2-4,11-13,15H2,1H3,(H,27,30)(H,28,29,32)/t17-,21-/m1/s1
定義日:2022-10-06
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide
QBU
QBU
表記:N-(5-phenylpentyl)adenosine
組成式:C21 H27 N5 O4
SMILES:OCC1OC(n2cnc3c(NCCCCCc4ccccc4)ncnc32)C(O)C1O
InChi:InChI=1S/C21H27N5O4/c27-11-15-17(28)18(29)21(30-15)26-13-25-16-19(23-12-24-20(16)26)22-10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,12-13,15,17-18,21,27-29H,2,5-6,9-11H2,(H,22,23,24)/t15-,17-,18-,21-/m1/s1
定義日:2022-06-06
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-(5-phenylpentyl)adenosine
OWU
OWU
表記:(1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-20,20-bis(oxidanylidene)-26-oxa-20$l^{6}-thia-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3,5,7,9-tetraen-11-yn-16-one
組成式:C27 H33 N13 O9 S
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CN[S](=O)(=O)CCNC(=O)C4)[CH](O)[CH]7O)[CH](O)[CH]3O
InChi:InChI=1S/C27H33N13O9S/c28-22-16-24(33-9-31-22)39(11-35-16)26-20(44)19(43)13(49-26)7-38-4-1-2-14-37-17-23(29)32-10-34-25(17)40(14)27-21(45)18(42)12(48-27)6-36-50(46,47)5-3-30-15(41)8-38/h9-13,18-21,26-27,36,42-45H,3-8H2,(H,30,41)(H2,28,31,33)(H2,29,32,34)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1
定義日:2022-09-27
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-20,20-bis(oxidanylidene)-26-oxa-20$l^{6}-thia-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3,5,7,9-tetraen-11-yn-16-one
OX0
OX0
表記:(10R)-4-[(4-chlorophenyl)methyl]-7-[(3-ethynylphenyl)methyl]-2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one
組成式:C25 H23 Cl N4 O
SMILES:Clc1ccc(cc1)CN1C2=NCCN2C=2CCN(Cc3cccc(C#C)c3)CC=2C1=O
InChi:InChI=1S/C25H23ClN4O/c1-2-18-4-3-5-20(14-18)15-28-12-10-23-22(17-28)24(31)30(25-27-11-13-29(23)25)16-19-6-8-21(26)9-7-19/h1,3-9,14H,10-13,15-17H2
定義日:2022-05-18
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(10R)-4-[(4-chlorophenyl)methyl]-7-[(3-ethynylphenyl)methyl]-2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one

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