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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
9UF
9UF
表記:N6-{[(6-aminopyridin-3-yl)methoxy]carbonyl}-L-lysine
組成式:C13 H20 N4 O4
SMILES:c1(cnc(cc1)N)COC(NCCCCC(C(O)=O)N)=O
InChi:InChI=1S/C13H20N4O4/c14-10(12(18)19)3-1-2-6-16-13(20)21-8-9-4-5-11(15)17-7-9/h4-5,7,10H,1-3,6,8,14H2,(H2,15,17)(H,16,20)(H,18,19)/t10-/m0/s1
定義日:2018-08-02
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:N~6~-{[(6-aminopyridin-3-yl)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
HJ8
HJ8
表記:(2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
組成式:C7 H12 N4 O3
SMILES:CCn1nnc(O)c1C[CH](N)C(O)=O
InChi:InChI=1S/C7H12N4O3/c1-2-11-5(6(12)9-10-11)3-4(8)7(13)14/h4,12H,2-3,8H2,1H3,(H,13,14)/t4-/m0/s1
定義日:2018-12-07
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
HJH
HJH
表記:(2~{S})-2-azanyl-3-(2-methyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
組成式:C6 H10 N4 O3
SMILES:Cn1nc(O)c(C[CH](N)C(O)=O)n1
InChi:InChI=1S/C6H10N4O3/c1-10-8-4(5(11)9-10)2-3(7)6(12)13/h3H,2,7H2,1H3,(H,9,11)(H,12,13)/t3-/m0/s1
定義日:2018-12-10
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{S})-2-azanyl-3-(2-methyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
JK8
JK8
表記:(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine
組成式:C21 H17 Cl N2 O2
SMILES:NC[CH](Oc1noc2ccc(cc12)c3ccccc3Cl)c4ccccc4
InChi:InChI=1S/C21H17ClN2O2/c22-18-9-5-4-8-16(18)15-10-11-19-17(12-15)21(24-26-19)25-20(13-23)14-6-2-1-3-7-14/h1-12,20H,13,23H2/t20-/m0/s1
定義日:2019-03-06
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine
JNB
JNB
表記:~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-phenyl-benzamide
組成式:C19 H21 N O6
SMILES:OC[CH]1O[CH](NC(=O)c2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C19H21NO6/c21-10-14-15(22)16(23)17(24)19(26-14)20-18(25)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-17,19,21-24H,10H2,(H,20,25)/t14-,15-,16+,17-,19-/m1/s1
定義日:2019-03-13
最終更新日:2019-04-12
公開日:2019-04-17
識別子（ID）:~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-phenyl-benzamide
VKE
VKE
表記:[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid
組成式:C11 H9 O7 P
SMILES:C(P(=O)(O)O)C1=CC(=O)Oc2c1cc3c(c2)OCO3
InChi:InChI=1S/C11H9O7P/c12-11-1-6(4-19(13,14)15)7-2-9-10(17-5-16-9)3-8(7)18-11/h1-3H,4-5H2,(H2,13,14,15)
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-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid
LCV
LCV
表記:(2~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethoxy]-1-oxidanylidene-propane-2-sulfonic acid
組成式:C24 H40 N7 O21 P3 S
SMILES:c3nc2n(C1OC(COP(OP(OCC(C(C(NCCC(NCCOC(C(S(=O)(=O)O)C)=O)=O)=O)O)(C)C)(O)=O)(=O)O)C(C1O)OP(O)(=O)O)cnc2c(N)n3
InChi:InChI=1S/C24H40N7O21P3S/c1-12(56(44,45)46)23(36)47-7-6-26-14(32)4-5-27-21(35)18(34)24(2,3)9-49-55(42,43)52-54(40,41)48-8-13-17(51-53(37,38)39)16(33)22(50-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,33-34H,4-9H2,1-3H3,(H,26,32)(H,27,35)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)(H,44,45,46)/t12-,13+,16+,17+,18-,22+/m0/s1
定義日:2019-02-21
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:(3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6,18-tetraoxa-11,15-diaza-3,5-diphosphahenicosane-20-sulfonic acid 3,5-dioxide (non-preferred name)
GQB
GQB
表記:~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide
組成式:C17 H16 N4 O S
SMILES:NC1=[SH]c2cc(CNC(=O)c3[nH]c4ccccc4c3)ccc2N1
InChi:InChI=1S/C17H16N4OS/c18-17-21-13-6-5-10(7-15(13)23-17)9-19-16(22)14-8-11-3-1-2-4-12(11)20-14/h1-8,20-21,23H,9,18H2,(H,19,22)
定義日:2018-10-03
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide
GRV
GRV
表記:2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide
組成式:C13 H17 N3 O
SMILES:CC(C)CNC(=O)c1n2ccccc2nc1C
InChi:InChI=1S/C13H17N3O/c1-9(2)8-14-13(17)12-10(3)15-11-6-4-5-7-16(11)12/h4-7,9H,8H2,1-3H3,(H,14,17)
定義日:2018-06-01
最終更新日:2019-04-05
公開日:2019-04-10
識別子（ID）:2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide

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