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GA7
GA7
表記:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R)-1-{(2S,3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}propan-2-yl hydrogen (R)-phosphate (non-preferred name)
組成式:C20 H32 N5 O13 P
SMILES:O=P(O)(OC(CC1C(C(O)C(O)C(C(O)CO)O1)O)C)OCC2C(O)C(O)C(O2)n3cnc4c3ncnc4N
InChi:InChI=1S/C20H32N5O13P/c1-7(2-9-12(28)14(30)15(31)17(36-9)8(27)3-26)38-39(33,34)35-4-10-13(29)16(32)20(37-10)25-6-24-11-18(21)22-5-23-19(11)25/h5-10,12-17,20,26-32H,2-4H2,1H3,(H,33,34)(H2,21,22,23)/t7-,8+,9+,10-,12-,13-,14-,15+,16-,17-,20-/m1/s1
定義日:2018-05-17
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R)-1-{(2S,3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}propan-2-yl hydrogen (R)-phosphate (non-preferred name)
J9D
J9D
表記:4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
組成式:C16 H15 N7 O
SMILES:c3(nc(Nc1ccc(cc1)C#N)nc(n2cnc(CCO)c2)c3)N
InChi:InChI=1S/C16H15N7O/c17-8-11-1-3-12(4-2-11)20-16-21-14(18)7-15(22-16)23-9-13(5-6-24)19-10-23/h1-4,7,9-10,24H,5-6H2,(H3,18,20,21,22)
定義日:2018-08-24
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
CQS
CQS
表記:2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
組成式:C15 H17 N7 O3 S
SMILES:C(NCCc1ccc(cc1)S(N)(=O)=O)(Cn3cnc2c3ncnc2N)=O
InChi:InChI=1S/C15H17N7O3S/c16-14-13-15(20-8-19-14)22(9-21-13)7-12(23)18-6-5-10-1-3-11(4-2-10)26(17,24)25/h1-4,8-9H,5-7H2,(H,18,23)(H2,16,19,20)(H2,17,24,25)
定義日:2017-09-29
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
GJ1
GJ1
表記:{6-[(4-methoxy-2-methylphenoxy)methyl]pyridin-2-yl}methanol
組成式:C15 H17 N O3
SMILES:c2(OCc1cccc(n1)CO)ccc(cc2C)OC
InChi:InChI=1S/C15H17NO3/c1-11-8-14(18-2)6-7-15(11)19-10-13-5-3-4-12(9-17)16-13/h3-8,17H,9-10H2,1-2H3
定義日:2018-05-23
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:{6-[(4-methoxy-2-methylphenoxy)methyl]pyridin-2-yl}methanol
GJ7
GJ7
表記:2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide
組成式:C26 H26 N4 O4
SMILES:CCC(=O)N1C2CC(C1)N(C2)c5ccc(C(N)=O)c(Oc4ccc(Oc3ccccc3)cc4)n5
InChi:InChI=1S/C26H26N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h3-13,17-18H,2,14-16H2,1H3,(H2,27,32)/t17-,18-/m0/s1
定義日:2018-05-23
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide
GJA
GJA
表記:6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
組成式:C25 H24 N4 O4
SMILES:c1(nc(ccc1C(N)=O)N2CC(NC([C@H]=C)=O)CC2)Oc4ccc(Oc3ccccc3)cc4
InChi:InChI=1S/C25H24N4O4/c1-2-23(30)27-17-14-15-29(16-17)22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,30)/t17-/m0/s1
定義日:2018-05-23
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
GJJ
GJJ
表記:6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide
組成式:C24 H30 N6 O3
SMILES:c2(Nc1ccc(C(NC(C)(C)C)=O)cc1)c(C(=O)N)ccc(n2)N3CCC(NC(=O)C=C)C3
InChi:InChI=1S/C24H30N6O3/c1-5-20(31)26-17-12-13-30(14-17)19-11-10-18(21(25)32)22(28-19)27-16-8-6-15(7-9-16)23(33)29-24(2,3)4/h5-11,17H,1,12-14H2,2-4H3,(H2,25,32)(H,26,31)(H,27,28)(H,29,33)/t17-/m0/s1
定義日:2018-05-23
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide
E0J
E0J
表記:2-[(4-methoxy-2-methylphenoxy)methyl]pyridine
組成式:C14 H15 N O2
SMILES:c1(ccc(c(C)c1)OCc2ccccn2)OC
InChi:InChI=1S/C14H15NO2/c1-11-9-13(16-2)6-7-14(11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3
定義日:2017-11-20
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:2-[(4-methoxy-2-methylphenoxy)methyl]pyridine
E9S
E9S
表記:(2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
組成式:C10 H7 Br O5
SMILES:c1ccc(c(c1C([C@H]=C(C(O)=O)O)=O)Br)O
InChi:InChI=1S/C10H7BrO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-4,12,14H,(H,15,16)/b8-4-
定義日:2017-12-14
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:(2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
FV9
FV9
表記:{[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
組成式:C20 H17 F N4 O7 P2 S
SMILES:OP(O)(=O)C(P(O)(O)=O)Nc2c1c(scc1)nc(n2)c3cc(ccc3)NC(c4ccc(F)cc4)=O
InChi:InChI=1S/C20H17FN4O7P2S/c21-13-6-4-11(5-7-13)18(26)22-14-3-1-2-12(10-14)16-23-17(15-8-9-35-19(15)24-16)25-20(33(27,28)29)34(30,31)32/h1-10,20H,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32)
定義日:2018-01-16
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:{[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
FZM
FZM
表記:2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
組成式:C12 H12 N2
SMILES:c1cccc(c1)c2nc3n(c2)CCC3
InChi:InChI=1S/C12H12N2/c1-2-5-10(6-3-1)11-9-14-8-4-7-12(14)13-11/h1-3,5-6,9H,4,7-8H2
定義日:2018-05-01
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CWQ
CWQ
表記:2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium
組成式:C29 H37 N4 O2
SMILES:C[NH+](C)CCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(O)c5n4
InChi:InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-13-12-22-10-5-11-27(34)28(22)30-26)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3/p+1/t21-/m1/s1
定義日:2017-12-12
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium
D1Y
D1Y
表記:(2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
組成式:C10 H7 Cl O5
SMILES:c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Cl
InChi:InChI=1S/C10H7ClO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,(H,15,16)/b9-4-
定義日:2017-10-13
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:(2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
D2W
D2W
表記:4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
組成式:C26 H29 N3 O5
SMILES:COc1cccc(n1)c2cccc3OC[CH](CNC(=O)c4ccc(OCCN(C)C)cc4)Oc23
InChi:InChI=1S/C26H29N3O5/c1-29(2)14-15-32-19-12-10-18(11-13-19)26(30)27-16-20-17-33-23-8-4-6-21(25(23)34-20)22-7-5-9-24(28-22)31-3/h4-13,20H,14-17H2,1-3H3,(H,27,30)/t20-/m1/s1
定義日:2017-12-15
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
EEK
EEK
表記:~{N}-(3,4-dichlorophenyl)-~{N}'-oxidanyl-propanediamide
組成式:C9 H8 Cl2 N2 O3
SMILES:ONC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChi:InChI=1S/C9H8Cl2N2O3/c10-6-2-1-5(3-7(6)11)12-8(14)4-9(15)13-16/h1-3,16H,4H2,(H,12,14)(H,13,15)
定義日:2018-03-15
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:~{N}-(3,4-dichlorophenyl)-~{N}'-oxidanyl-propanediamide
EHV
EHV
表記:(2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid
組成式:C11 H11 Br O4
SMILES:Cc1cccc(c1C(CC(C(O)=O)O)=O)Br
InChi:InChI=1S/C11H11BrO4/c1-6-3-2-4-7(12)10(6)8(13)5-9(14)11(15)16/h2-4,9,14H,5H2,1H3,(H,15,16)/t9-/m0/s1
定義日:2018-01-11
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:(2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid
EM8
EM8
表記:(3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid
組成式:C20 H17 F3 N2 O4
SMILES:C[CH](CC(O)=O)c1cccc(c1)n2c(cc3ccc(OC(F)(F)F)cc23)C(N)=O
InChi:InChI=1S/C20H17F3N2O4/c1-11(7-18(26)27)12-3-2-4-14(8-12)25-16-10-15(29-20(21,22)23)6-5-13(16)9-17(25)19(24)28/h2-6,8-11H,7H2,1H3,(H2,24,28)(H,26,27)/t11-/m1/s1
定義日:2018-03-29
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:(3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid
ENG
ENG
表記:(2Z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
組成式:C10 H7 Br O5
SMILES:c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Br
InChi:InChI=1S/C10H7BrO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,(H,15,16)/b9-4-
定義日:2018-01-23
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:(2Z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
ENY
ENY
表記:(2Z)-2-hydroxy-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid
組成式:C15 H12 O5
SMILES:c1(C(/C=C(/C(O)=O)O)=O)ccc2cc(ccc2c1)OC
InChi:InChI=1S/C15H12O5/c1-20-12-5-4-9-6-11(3-2-10(9)7-12)13(16)8-14(17)15(18)19/h2-8,17H,1H3,(H,18,19)/b14-8-
定義日:2018-01-23
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:(2Z)-2-hydroxy-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid
EQ2
EQ2
表記:1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid
組成式:C14 H10 N2 O3
SMILES:CC(=O)c1nc(cc2c1[nH]c3ccccc23)C(O)=O
InChi:InChI=1S/C14H10N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-6,15H,1H3,(H,18,19)
定義日:2018-04-07
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid
EQA
EQA
表記:(2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid
組成式:C10 H7 F O4
SMILES:c1cccc(c1C([C@H]=C(C(O)=O)O)=O)F
InChi:InChI=1S/C10H7FO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-5,13H,(H,14,15)/b9-5-
定義日:2018-01-26
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:(2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid
EQJ
EQJ
表記:(E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine
組成式:C14 H22 N5 O7 P
SMILES:Cc1ncc(COP(O)(=O)O)c(C=NC(CCCNC(N)=N)C(=O)O)c1O
InChi:InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,11,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b19-6+/t11-/m0/s1
定義日:2018-01-28
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:(E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine
GXD
GXD
表記:4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid
組成式:C10 H6 Cl2 O4
SMILES:c1(cccc(Cl)c1C(CC(C(O)=O)=O)=O)Cl
InChi:InChI=1S/C10H6Cl2O4/c11-5-2-1-3-6(12)9(5)7(13)4-8(14)10(15)16/h1-3H,4H2,(H,15,16)
定義日:2018-06-01
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid
GXG
GXG
表記:4-(2,6-difluorophenyl)-2,4-dioxobutanoic acid
組成式:C10 H6 F2 O4
SMILES:c1(cccc(c1C(CC(C(O)=O)=O)=O)F)F
InChi:InChI=1S/C10H6F2O4/c11-5-2-1-3-6(12)9(5)7(13)4-8(14)10(15)16/h1-3H,4H2,(H,15,16)
定義日:2018-06-01
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:4-(2,6-difluorophenyl)-2,4-dioxobutanoic acid
GXM
GXM
表記:(2Z)-2-hydroxy-4-(2-nitrophenyl)-4-oxobut-2-enoic acid
組成式:C10 H7 N O6
SMILES:c1(ccccc1C([C@H]=C(C(O)=O)O)=O)[N+]([O-])=O
InChi:InChI=1S/C10H7NO6/c12-8(5-9(13)10(14)15)6-3-1-2-4-7(6)11(16)17/h1-5,13H,(H,14,15)/b9-5-
定義日:2018-06-04
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:(2Z)-2-hydroxy-4-(2-nitrophenyl)-4-oxobut-2-enoic acid

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