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HQ5
HQ5
表記: 5'-O-(N-(L-Leucyl)-Sulfamoyl)Cytidine
組成式:C15 H25 N5 O8 S
SMILES:CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
InChi:InChI=1S/C15H25N5O8S/c1-7(2)5-8(16)13(23)19-29(25,26)27-6-9-11(21)12(22)14(28-9)20-4-3-10(17)18-15(20)24/h3-4,7-9,11-12,14,21-22H,5-6,16H2,1-2H3,(H,19,23)(H2,17,18,24)/t8-,9+,11+,12+,14+/m0/s1
定義日:2018-12-14
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
HZD
HZD
表記:4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
組成式:C38 H50 N6 O6 S2
SMILES:C(NCCOCCOCCOCCNC(CCCCC1SCC2NC(=O)NC12)=O)(C[n+]6c(Cc3cc[n+](C)c4c3cccc4)sc5c6cccc5)=O
InChi:InChI=1S/C38H48N6O6S2/c1-43-17-14-27(28-8-2-3-9-30(28)43)24-36-44(31-10-4-5-11-32(31)52-36)25-35(46)40-16-19-49-21-23-50-22-20-48-18-15-39-34(45)13-7-6-12-33-37-29(26-51-33)41-38(47)42-37/h2-5,8-11,14,17,29,33,37H,6-7,12-13,15-16,18-26H2,1H3,(H2-2,39,40,41,42,45,46,47)/p+2/t29-,33-,37-/m1/s1
定義日:2018-07-31
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
HZG
HZG
表記:1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
組成式:C21 H20 N2 O S
SMILES:c3cc(Cc1[n+](CC(C)=O)c2c(s1)cccc2)c4c([n+]3C)cccc4
InChi:InChI=1S/C21H20N2OS/c1-15(24)14-23-19-9-5-6-10-20(19)25-21(23)13-16-11-12-22(2)18-8-4-3-7-17(16)18/h3-12H,13-14H2,1-2H3/q+2
定義日:2018-07-31
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
7SX
7SX
表記:[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
組成式:C12 H14 N O4 P
SMILES:Cc1cc2c(c(c1)C)C(CP(O)(O)=O)=CC(=O)N2
InChi:InChI=1S/C12H14NO4P/c1-7-3-8(2)12-9(6-18(15,16)17)5-11(14)13-10(12)4-7/h3-5H,6H2,1-2H3,(H,13,14)(H2,15,16,17)
定義日:2018-04-17
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
9TF
9TF
表記:Purpurin
組成式:C14 H8 O5
SMILES:c2cc1C(c3c(c(cc(c3C(c1cc2)=O)O)O)O)=O
InChi:InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
定義日:2018-07-27
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:1,2,4-trihydroxyanthracene-9,10-dione
9TR
9TR
表記:N6-{[(3-azidophenyl)methoxy]carbonyl}-L-lysine
組成式:C14 H19 N5 O4
SMILES:c1(COC(NCCCCC(C(=O)O)N)=O)cc(ccc1)N=[N+]=[N-]
InChi:InChI=1S/C14H19N5O4/c15-12(13(20)21)6-1-2-7-17-14(22)23-9-10-4-3-5-11(8-10)18-19-16/h3-5,8,12H,1-2,6-7,9,15H2,(H,17,22)(H,20,21)/t12-/m0/s1
定義日:2018-07-31
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:N~6~-{[(3-azidophenyl)methoxy]carbonyl}-L-lysine
9TU
9TU
表記:N6-[({3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}methoxy)carbonyl]-L-lysine
組成式:C16 H19 F3 N4 O4
SMILES:c2(cc(C1(N=N1)C(F)(F)F)ccc2)COC(=O)NCCCCC(N)C(O)=O
InChi:InChI=1S/C16H19F3N4O4/c17-16(18,19)15(22-23-15)11-5-3-4-10(8-11)9-27-14(26)21-7-2-1-6-12(20)13(24)25/h3-5,8,12H,1-2,6-7,9,20H2,(H,21,26)(H,24,25)/t12-/m0/s1
定義日:2018-07-31
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:N~6~-[({3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}methoxy)carbonyl]-L-lysine
9TX
9TX
表記:N6-{[(3-ethynylphenyl)methoxy]carbonyl}-L-lysine
組成式:C16 H20 N2 O4
SMILES:c1(cc(C#C)ccc1)COC(NCCCCC(C(=O)O)N)=O
InChi:InChI=1S/C16H20N2O4/c1-2-12-6-5-7-13(10-12)11-22-16(21)18-9-4-3-8-14(17)15(19)20/h1,5-7,10,14H,3-4,8-9,11,17H2,(H,18,21)(H,19,20)/t14-/m0/s1
定義日:2018-07-31
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:N~6~-{[(3-ethynylphenyl)methoxy]carbonyl}-L-lysine
9U0
9U0
表記:N6-({[(1S,2E)-cyclooct-2-en-1-yl]oxy}carbonyl)-L-lysine
組成式:C15 H26 N2 O4
SMILES:C=1C(CCCCCC=1)OC(NCCCCC(C(O)=O)N)=O
InChi:InChI=1S/C15H26N2O4/c16-13(14(18)19)10-6-7-11-17-15(20)21-12-8-4-2-1-3-5-9-12/h4,8,12-13H,1-3,5-7,9-11,16H2,(H,17,20)(H,18,19)/t12-,13+/m1/s1
定義日:2018-07-31
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:N~6~-({[(1S,2E)-cyclooct-2-en-1-yl]oxy}carbonyl)-L-lysine
9U9
9U9
表記:N6-({[(1R,8S,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}carbonyl)-L-lysine
組成式:C17 H26 N2 O4
SMILES:C1(C2CCC#CCCC12)COC(NCCCCC(C(O)=O)N)=O
InChi:InChI=1S/C17H26N2O4/c18-15(16(20)21)9-5-6-10-19-17(22)23-11-14-12-7-3-1-2-4-8-13(12)14/h12-15H,3-11,18H2,(H,19,22)(H,20,21)/t12-,13+,14-,15-/m0/s1
定義日:2018-08-01
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:N~6~-({[(1R,8S,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}carbonyl)-L-lysine
9UC
9UC
表記:N6-{[(4-nitrophenyl)methoxy]carbonyl}-L-lysine
組成式:C14 H19 N3 O6
SMILES:c1(COC(=O)NCCCCC(C(O)=O)N)ccc(cc1)[N+]([O-])=O
InChi:InChI=1S/C14H19N3O6/c15-12(13(18)19)3-1-2-8-16-14(20)23-9-10-4-6-11(7-5-10)17(21)22/h4-7,12H,1-3,8-9,15H2,(H,16,20)(H,18,19)/t12-/m0/s1
定義日:2018-08-01
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:N~6~-{[(4-nitrophenyl)methoxy]carbonyl}-L-lysine
9V0
9V0
表記:(2S)-2-azanyl-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid
組成式:C14 H19 N5 O4
SMILES:N[CH](CCCCNC(=O)OCc1ccccc1N=[N+]=[N-])C(O)=O
InChi:InChI=1S/C14H19N5O4/c15-11(13(20)21)6-3-4-8-17-14(22)23-9-10-5-1-2-7-12(10)18-19-16/h1-2,5,7,11H,3-4,6,8-9,15H2,(H,17,22)(H,20,21)/t11-/m0/s1
定義日:2018-08-16
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-2-azanyl-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid
9V6
9V6
表記:(2S)-2-azanyl-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
組成式:C14 H19 Cl N2 O4
SMILES:N[CH](CCCCNC(=O)OCc1ccccc1Cl)C(O)=O
InChi:InChI=1S/C14H19ClN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-8-4-3-7-12(16)13(18)19/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)/t12-/m0/s1
定義日:2018-08-16
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-2-azanyl-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
9VC
9VC
表記:(2S)-2-azanyl-6-(phenylmethoxycarbonylamino)hexanoic acid
組成式:C14 H20 N2 O4
SMILES:N[CH](CCCCNC(=O)OCc1ccccc1)C(O)=O
InChi:InChI=1S/C14H20N2O4/c15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18)/t12-/m0/s1
定義日:2018-08-16
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-2-azanyl-6-(phenylmethoxycarbonylamino)hexanoic acid
9VF
9VF
表記:(2S)-2-azanyl-6-(trimethylsilylmethoxycarbonylamino)hexanoic acid
組成式:C11 H24 N2 O4 Si
SMILES:C[Si](C)(C)COC(=O)NCCCC[CH](N)C(O)=O
InChi:InChI=1S/C11H24N2O4Si/c1-18(2,3)8-17-11(16)13-7-5-4-6-9(12)10(14)15/h9H,4-8,12H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
定義日:2018-08-16
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-2-azanyl-6-(trimethylsilylmethoxycarbonylamino)hexanoic acid
9VL
9VL
表記:(2S)-2-azanyl-6-[(2-bromophenyl)methoxycarbonylamino]hexanoic acid
組成式:C14 H19 Br N2 O4
SMILES:N[CH](CCCCNC(=O)OCc1ccccc1Br)C(O)=O
InChi:InChI=1S/C14H19BrN2O4/c15-11-6-2-1-5-10(11)9-21-14(20)17-8-4-3-7-12(16)13(18)19/h1-2,5-6,12H,3-4,7-9,16H2,(H,17,20)(H,18,19)/t12-/m0/s1
定義日:2018-08-16
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-2-azanyl-6-[(2-bromophenyl)methoxycarbonylamino]hexanoic acid
9VR
9VR
表記:(2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
組成式:C16 H19 F3 N4 O4
SMILES:N[CH](CCCCNC(=O)OCc1ccc(cc1)C2(N=N2)C(F)(F)F)C(O)=O
InChi:InChI=1S/C16H19F3N4O4/c17-16(18,19)15(22-23-15)11-6-4-10(5-7-11)9-27-14(26)21-8-2-1-3-12(20)13(24)25/h4-7,12H,1-3,8-9,20H2,(H,21,26)(H,24,25)/t12-/m0/s1
定義日:2018-08-16
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
O5E
O5E
表記:(2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide
組成式:C15 H14 N6 O
SMILES:C(C(c1ccccc1)Nc2ccccc2)(=O)Nc3nnnn3
InChi:InChI=1S/C15H14N6O/c22-14(17-15-18-20-21-19-15)13(11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,13,16H,(H2,17,18,19,20,21,22)/t13-/m1/s1
定義日:2018-08-22
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide
P9T
P9T
表記:[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
組成式:C10 H7 F2 O5 P
SMILES:C2(=O)C=C(CP(=O)(O)O)c1c(cc(cc1F)F)O2
InChi:InChI=1S/C10H7F2O5P/c11-6-2-7(12)10-5(4-18(14,15)16)1-9(13)17-8(10)3-6/h1-3H,4H2,(H2,14,15,16)
定義日:2018-04-17
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
T6Z
T6Z
表記:[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
組成式:C11 H12 N O4 P
SMILES:CN2C(C=C(CP(O)(=O)O)c1ccccc12)=O
InChi:InChI=1S/C11H12NO4P/c1-12-10-5-3-2-4-9(10)8(6-11(12)13)7-17(14,15)16/h2-6H,7H2,1H3,(H2,14,15,16)
定義日:2018-04-17
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
B1U
B1U
表記:5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
組成式:C17 H17 N7 O9 S
SMILES:[O-][N+](c1c(cccc1)C(NS(OCC2OC(C(C2O)O)n3cnc4c3ncnc4N)(=O)=O)=O)=O
InChi:InChI=1S/C17H17N7O9S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(33-17)5-32-34(30,31)22-16(27)8-3-1-2-4-9(8)24(28)29/h1-4,6-7,10,12-13,17,25-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
定義日:2019-01-08
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
B1X
B1X
表記:5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
組成式:C18 H17 N7 O7 S
SMILES:c21n(cnc1c(ncn2)N)C4OC(COS(NC(c3cc(C#N)ccc3)=O)(=O)=O)C(C4O)O
InChi:InChI=1S/C18H17N7O7S/c19-5-9-2-1-3-10(4-9)17(28)24-33(29,30)31-6-11-13(26)14(27)18(32-11)25-8-23-12-15(20)21-7-22-16(12)25/h1-4,7-8,11,13-14,18,26-27H,6H2,(H,24,28)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1
定義日:2019-01-08
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
B4O
B4O
表記:6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one
組成式:C12 H17 N O2
SMILES:CC1=CC(=O)N(O)C(=C1)C2CCCCC2
InChi:InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
定義日:2019-01-11
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one
TWB
TWB
表記:[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
組成式:C12 H13 O5 P
SMILES:Cc1c(cc2c(c1)OC(C=C2CP(O)(O)=O)=O)C
InChi:InChI=1S/C12H13O5P/c1-7-3-10-9(6-18(14,15)16)5-12(13)17-11(10)4-8(7)2/h3-5H,6H2,1-2H3,(H2,14,15,16)
定義日:2018-04-17
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
C0X
C0X
表記:(2S)-3-dimethoxyphosphoryloxy-2-[(2E,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-/m0/s1
定義日:2019-04-04
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-3-dimethoxyphosphoryloxy-2-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid

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